XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:08:43 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/celegans5073/9valid/c192/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 3-Mar-04 17:53:48 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/celegans5073/9valid/c192/analyzed_input/analyzed_5." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -611.905 COOR>REMARK E-NOE_restraints: 15.1817 COOR>REMARK E-CDIH_restraints: 0.840601 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.324042E-02 COOR>REMARK RMS-CDIH_restraints: 0.347896 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Mar-04 18:00:54 created by user: COOR>ATOM 1 HA MET 1 1.835 -0.902 -1.788 1.00 0.00 COOR>ATOM 2 CB MET 1 1.670 1.215 -2.083 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:37 $ X-PLOR>!$RCSfile: waterrefine5.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.962000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.657000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.727000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.784000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.034000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.543000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1388(MAXA= 36000) NBOND= 1394(MAXB= 36000) NTHETA= 2527(MAXT= 36000) NGRP= 93(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2036(MAXA= 36000) NBOND= 1826(MAXB= 36000) NTHETA= 2743(MAXT= 36000) NGRP= 309(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1427(MAXA= 36000) NBOND= 1420(MAXB= 36000) NTHETA= 2540(MAXT= 36000) NGRP= 106(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2075(MAXA= 36000) NBOND= 1852(MAXB= 36000) NTHETA= 2756(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1430(MAXA= 36000) NBOND= 1422(MAXB= 36000) NTHETA= 2541(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2078(MAXA= 36000) NBOND= 1854(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1517(MAXA= 36000) NBOND= 1480(MAXB= 36000) NTHETA= 2570(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2165(MAXA= 36000) NBOND= 1912(MAXB= 36000) NTHETA= 2786(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1715(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2636(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2363(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 2852(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1778(MAXA= 36000) NBOND= 1654(MAXB= 36000) NTHETA= 2657(MAXT= 36000) NGRP= 223(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2426(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 2873(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1796(MAXA= 36000) NBOND= 1666(MAXB= 36000) NTHETA= 2663(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2444(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 2879(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1967(MAXA= 36000) NBOND= 1780(MAXB= 36000) NTHETA= 2720(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2615(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1979(MAXA= 36000) NBOND= 1788(MAXB= 36000) NTHETA= 2724(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2627(MAXA= 36000) NBOND= 2220(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2051(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 2748(MAXT= 36000) NGRP= 314(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2699(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 1950(MAXB= 36000) NTHETA= 2805(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3021(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2327(MAXA= 36000) NBOND= 2020(MAXB= 36000) NTHETA= 2840(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2975(MAXA= 36000) NBOND= 2452(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3158(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2519(MAXA= 36000) NBOND= 2148(MAXB= 36000) NTHETA= 2904(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3167(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2669(MAXA= 36000) NBOND= 2248(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3317(MAXA= 36000) NBOND= 2680(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2756(MAXA= 36000) NBOND= 2306(MAXB= 36000) NTHETA= 2983(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3404(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3199(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2933(MAXA= 36000) NBOND= 2424(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 608(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3581(MAXA= 36000) NBOND= 2856(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3017(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3665(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 852(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3104(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3752(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3323(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3971(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3344(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3992(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2804(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4151(MAXA= 36000) NBOND= 3236(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3698(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4346(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3513(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3830(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 907(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4478(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3866(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 919(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4514(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 3569(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3965(MAXA= 36000) NBOND= 3112(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4613(MAXA= 36000) NBOND= 3544(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 3983 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/celegans5073/9valid/c192/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HN ) (resid 86 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HB2 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 33 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HB ) (resid 5 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 8 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 8 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 44 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HA ) (resid 77 and name HB# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 57 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HA ) (resid 61 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 3 and name HG2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HA ) (resid 58 and name HE1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HG ) (resid 73 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB2 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB2 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB1 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HG ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 68 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 68 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 3 and name HG1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG1 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HB ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HB ) (resid 21 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HB ) (resid 18 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HB ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG12 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG11 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 15 and name HB# ) (resid 16 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HD1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HD2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD1 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 17 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 18 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HN ) (resid 19 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HA ) (resid 20 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD1 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HG# ) (resid 22 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HD2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD2 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD1 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 24 and name HA ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 33 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HG# ) (resid 34 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 33 and name HD2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 35 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HG ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG1 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB2 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HG ) (resid 38 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HG ) (resid 38 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG2 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG2 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 77 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 51 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 77 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 56 and name HG2 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HG1 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 57 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB1 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HG ) (resid 58 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HA ) (resid 58 and name HE2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HE1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HE2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 58 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HG1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 58 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HG2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HG ) (resid 59 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HG ) (resid 59 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG1 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG2 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 66 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HG ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HA ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 73 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 73 and name HB ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HG2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HG1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 69 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 79 and name HA ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD2 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HD1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD1 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD2 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 33 and name HD1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HA ) (resid 66 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB1 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HB2 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HA ) (resid 77 and name HE# ) 0.000 0.000 7.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB1 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HG2 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HG1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HA ) (resid 61 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HB ) (resid 22 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HA ) (resid 9 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 37 and name HA ) (resid 37 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 37 and name HA ) (resid 37 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HA ) (resid 57 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HA ) (resid 57 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 61 and name HA ) (resid 61 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 71 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 71 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 68 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 68 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 7 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 7 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD2# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD1# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG2# ) (resid 10 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HE# ) 0.000 0.000 7.850 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 79 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 10 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 14 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 13 and name HB# ) (resid 14 and name HB ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HB# ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HB# ) 0.000 0.000 7.000 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB2 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB2 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 7.860 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 26 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HA ) (resid 41 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 37 and name HD1# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HD2# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 37 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HA ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 84 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG2 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HB# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HG ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HD1# ) (resid 82 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HD1# ) (resid 49 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 79 and name HD1# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD1# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG1 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG2 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 60 and name HB# ) (resid 62 and name HG2# ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HA ) (resid 61 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB1 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 63 and name HA ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HB# ) 0.000 0.000 6.660 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 50 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HD1# ) (resid 80 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HA ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB2 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 84 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG1 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB1 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD1 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD2 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB1 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 84 and name HG1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HA ) (resid 79 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 80 and name HA ) (resid 81 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 80 and name HE1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HA ) (resid 25 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 83 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 24 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 24 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HN ) (resid 4 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 21 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB2 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB1 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 20 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HN ) (resid 84 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HN ) (resid 22 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HN ) (resid 22 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 87 and name HA# ) (resid 89 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 21 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 21 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 64 and name HA2 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 52 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 64 and name HA1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 82 and name HN ) (resid 82 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 68 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 82 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HN ) (resid 85 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HB ) (resid 85 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 2 and name HN ) (resid 2 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HB1 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HN ) (resid 62 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HB2 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HB ) (resid 41 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 76 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 80 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HB1 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 9 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HN ) (resid 78 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 21 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 32 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HA ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 79 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 51 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 64 and name HA1 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 72 and name HN ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HB1 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 81 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HB# ) (resid 90 and name HN ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 87 and name HA# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 11 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 17 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HB# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HB ) (resid 81 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 80 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HG2 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG1 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HB# ) (resid 24 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 24 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HN ) (resid 3 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HB ) (resid 61 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HG2 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 48 and name HG12 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 48 and name HG11 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD1 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 89 and name HN ) (resid 89 and name HG# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 89 and name HG# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 73 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HD# ) (resid 71 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD2 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 78 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 52 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 29 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG1 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HD# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HD# ) (resid 67 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG1 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HN ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 29 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HG ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 76 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 76 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 53 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HG ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HG ) (resid 58 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 58 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 16 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 24 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 68 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 68 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 73 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HE1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HN ) (resid 5 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 88 and name HA ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HA ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HN ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG2 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HG ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 88 and name HN ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HG1 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HN ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HN ) (resid 3 and name HG1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HG ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HG ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 67 and name HG ) (resid 70 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 27 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HG ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HG ) (resid 30 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 84 and name HG2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 49 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 2 and name HG2# ) (resid 3 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 48 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG1# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 35 and name HD2# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 39 and name HN ) (resid 39 and name HG1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 37 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 42 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 14 and name HN ) (resid 14 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 11 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 85 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG1# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 72 and name HN ) (resid 73 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 72 and name HN ) (resid 73 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD2# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 9 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 35 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 69 and name HA ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 74 and name HA ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 73 and name HB ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB1 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 6 and name HN ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 75 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 69 and name HN ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 15 and name HN ) (resid 16 and name HD# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 24 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 74 and name HA ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD2 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 16 and name HD# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HD# ) (resid 18 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HE# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HA ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HA ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD1 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB2 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB1 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB2 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB2 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HA ) 0.000 0.000 7.440 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HA ) (resid 77 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB1 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB2 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 11 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD2 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 53 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 75 and name HN ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 55 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 6.990 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 3 and name HN ) (resid 3 and name HG# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 3 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 3 and name HB# ) (resid 4 and name HG# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 4 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 4 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 5 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 5 and name HE# ) 0.000 0.000 7.830 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 3 and name HG# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HA ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 5 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 6 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 21 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 7.150 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 21 and name HG# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 21 and name HD# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 22 and name HN ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 22 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 23 and name HB# ) 0.000 0.000 8.500 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 23 and name HG# ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 23 and name HD# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 4 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.850 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 22 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HA ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB# ) (resid 6 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB# ) (resid 7 and name HG ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 5 and name HB# ) (resid 7 and name HD# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 7 and name HD# ) 0.000 0.000 10.240 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 68 and name HD# ) 0.000 0.000 8.690 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 73 and name HG# ) 0.000 0.000 8.620 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HD# ) (resid 75 and name HB# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB# ) 0.000 0.000 6.760 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 68 and name HD# ) 0.000 0.000 9.180 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 73 and name HG# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 5 and name HE# ) (resid 74 and name HD# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 6 and name HN ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 6 and name HA ) (resid 7 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB# ) (resid 76 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB# ) (resid 76 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HN ) (resid 21 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HA ) (resid 8 and name HB# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 21 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 22 and name HN ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 22 and name HA ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 8.900 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 76 and name HN ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.180 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 77 and name HB# ) 0.000 0.000 8.260 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 78 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 7 and name HD# ) (resid 78 and name HA ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 17 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG1# ) (resid 10 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG1# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HB# ) 0.000 0.000 6.470 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HG# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 10 and name HN ) (resid 80 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD# ) 0.000 0.000 5.740 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 11 and name HB ) (resid 39 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HG# ) 0.000 0.000 7.100 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 12 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HA ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HB ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HG# ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD2# ) (resid 83 and name HB# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD2# ) (resid 88 and name HD2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 13 and name HN ) (resid 82 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 13 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HA ) (resid 17 and name HD# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 18 and name HA ) (resid 19 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 18 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 18 and name HG# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HN ) (resid 20 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 19 and name HB# ) (resid 21 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HN ) (resid 20 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HA ) (resid 20 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB# ) (resid 22 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD# ) (resid 21 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 20 and name HD# ) (resid 22 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 22 and name HN ) (resid 22 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HG# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HA ) (resid 23 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB# ) (resid 23 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD# ) 0.000 0.000 6.450 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 8.930 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 6.800 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 34 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 22 and name HE# ) (resid 35 and name HD# ) 0.000 0.000 9.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB# ) (resid 25 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 23 and name HD# ) (resid 26 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 24 and name HN ) (resid 25 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 24 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 24 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 68 and name HD# ) 0.000 0.000 7.480 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 24 and name HA ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB# ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 25 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 25 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA# ) (resid 67 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA# ) (resid 67 and name HB# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA# ) (resid 68 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 25 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 26 and name HN ) (resid 68 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB# ) (resid 68 and name HG ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG# ) (resid 31 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 27 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 27 and name HA ) (resid 64 and name HA# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 27 and name HB# ) (resid 65 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 28 and name HN ) (resid 64 and name HA# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB# ) (resid 30 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HG ) (resid 64 and name HA# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HG ) (resid 71 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 7.910 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.850 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 8.790 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 61 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 61 and name HA ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 61 and name HB# ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 62 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 62 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 63 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 64 and name HN ) 0.000 0.000 7.730 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 64 and name HA# ) 0.000 0.000 5.580 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 66 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 28 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 10.700 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 29 and name HN ) (resid 64 and name HA# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 29 and name HA ) (resid 33 and name HE# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD2# ) (resid 30 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD2# ) (resid 64 and name HA# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 29 and name HD2# ) (resid 65 and name HA ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 31 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 30 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 31 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 31 and name HA ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 31 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD# ) (resid 33 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD# ) (resid 34 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD# ) (resid 35 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 31 and name HD# ) (resid 35 and name HG ) 0.000 0.000 6.020 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 32 and name HE# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 32 and name HA ) (resid 43 and name HG# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE# ) (resid 46 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE# ) (resid 46 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 32 and name HE# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 2.810 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HD# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 33 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HN ) (resid 43 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HA ) (resid 43 and name HG# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 33 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 7.880 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 33 and name HE# ) (resid 34 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HN ) (resid 35 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 34 and name HE# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HA ) (resid 37 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HG# ) (resid 34 and name HE# ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 34 and name HG# ) (resid 35 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 39 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 35 and name HN ) (resid 43 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 35 and name HA ) (resid 39 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 35 and name HB# ) (resid 38 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HB# ) (resid 39 and name HG# ) 0.000 0.000 7.910 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 35 and name HD# ) (resid 38 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 35 and name HD# ) (resid 39 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 36 and name HN ) (resid 43 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB# ) (resid 43 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB# ) (resid 43 and name HG# ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 37 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 40 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 41 and name HG2# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 42 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 42 and name HA ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 37 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 37 and name HN ) (resid 38 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 37 and name HA ) (resid 37 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 37 and name HB# ) (resid 37 and name HG ) 0.000 0.000 2.690 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 37 and name HD# ) (resid 39 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 38 and name HG# ) (resid 39 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HN ) (resid 39 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG# ) (resid 40 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG# ) (resid 40 and name HA# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG# ) (resid 41 and name HB ) 0.000 0.000 7.190 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 39 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 6.170 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HG# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 42 and name HB ) (resid 43 and name HG# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 43 and name HA ) (resid 46 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 44 and name HN ) (resid 46 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 44 and name HB# ) (resid 46 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 46 and name HB# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 45 and name HN ) (resid 46 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 45 and name HA ) (resid 84 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 45 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 46 and name HN ) (resid 84 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 46 and name HA ) (resid 84 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB# ) (resid 48 and name HD1# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG# ) (resid 48 and name HD1# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG# ) (resid 82 and name HG# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 46 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HN ) (resid 84 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB# ) (resid 82 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 6.840 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 47 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 6.740 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD# ) (resid 82 and name HG# ) 0.000 0.000 7.780 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD# ) (resid 84 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 48 and name HB ) (resid 61 and name HB# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HB# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HN ) (resid 49 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 50 and name HB# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HA ) (resid 57 and name HD# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB# ) (resid 57 and name HD# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 49 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG# ) (resid 57 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 49 and name HE2# ) (resid 57 and name HD# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 57 and name HD# ) 0.000 0.000 7.140 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 58 and name HB# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB# ) (resid 58 and name HB# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HB# ) (resid 61 and name HD# ) 0.000 0.000 7.710 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 52 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HG ) (resid 73 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.390 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 72 and name HA# ) 0.000 0.000 8.050 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 73 and name HA ) 0.000 0.000 5.960 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 77 and name HD# ) 0.000 0.000 8.220 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 50 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.650 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HN ) (resid 58 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HA ) (resid 57 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 51 and name HB# ) (resid 78 and name HB# ) 0.000 0.000 5.660 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 8.470 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD# ) 0.000 0.000 8.120 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 57 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 52 and name HN ) (resid 58 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB# ) (resid 58 and name HG# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 52 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 54 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 55 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 56 and name HA ) (resid 56 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HN ) (resid 57 and name HD# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 57 and name HA ) (resid 58 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HB# ) (resid 58 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 58 and name HN ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 58 and name HA ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 59 and name HA# ) 0.000 0.000 6.110 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 57 and name HD# ) (resid 60 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB# ) (resid 58 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 58 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 60 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 60 and name HG# ) (resid 62 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 61 and name HN ) (resid 61 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 61 and name HD# ) (resid 62 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 62 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 6.530 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 NOE>assign (resid 64 and name HA# ) (resid 66 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 65 and name HN ) (resid 66 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 66 and name HN ) (resid 71 and name HD# ) 0.000 0.000 7.940 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 66 and name HG# ) (resid 67 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HG# ) (resid 70 and name HN ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HG# ) (resid 71 and name HG ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 66 and name HG# ) (resid 71 and name HD# ) 0.000 0.000 7.740 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 66 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 70 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 67 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 67 and name HA ) (resid 71 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 67 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 69 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 68 and name HN ) (resid 70 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB# ) (resid 73 and name HB ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HB# ) (resid 73 and name HG# ) 0.000 0.000 8.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 68 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 68 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 8.450 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 69 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 70 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 70 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 70 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.980 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 72 and name HN ) (resid 73 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HG# ) (resid 74 and name HA ) 0.000 0.000 7.000 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 73 and name HG# ) (resid 77 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HA ) (resid 75 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 3983 SELRPN: 6 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 3983 SELRPN: 2 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 1 atoms have been selected out of 3983 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/celegans5073/9valid/c192/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 1 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -66.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -38.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -41.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 3983 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 3983 force-constant= 1 142 18 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2598 atoms have been selected out of 3983 SELRPN: 2598 atoms have been selected out of 3983 SELRPN: 2598 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1385 atoms have been selected out of 3983 SELRPN: 1385 atoms have been selected out of 3983 SELRPN: 1385 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1385 atoms have been selected out of 3983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7794 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 389484 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7551.585 grad(E)=17.048 E(BOND)=227.158 E(ANGL)=130.482 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=875.506 E(ELEC)=-9433.907 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7635.732 grad(E)=15.833 E(BOND)=233.550 E(ANGL)=139.900 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=867.332 E(ELEC)=-9525.691 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7709.902 grad(E)=15.732 E(BOND)=291.842 E(ANGL)=224.188 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=850.442 E(ELEC)=-9725.551 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7827.867 grad(E)=15.006 E(BOND)=378.516 E(ANGL)=170.782 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=837.142 E(ELEC)=-9863.484 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7881.985 grad(E)=15.209 E(BOND)=548.987 E(ANGL)=136.680 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=822.138 E(ELEC)=-10038.967 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8047.962 grad(E)=14.961 E(BOND)=580.305 E(ANGL)=138.987 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=827.680 E(ELEC)=-10244.111 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8148.548 grad(E)=16.132 E(BOND)=792.609 E(ANGL)=154.877 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=847.603 E(ELEC)=-10592.815 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-8417.294 grad(E)=17.778 E(BOND)=692.397 E(ANGL)=189.988 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=893.089 E(ELEC)=-10841.945 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8417.300 grad(E)=17.808 E(BOND)=692.382 E(ANGL)=190.857 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=893.425 E(ELEC)=-10843.142 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8695.709 grad(E)=16.607 E(BOND)=675.921 E(ANGL)=191.443 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=940.981 E(ELEC)=-11153.231 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8697.546 grad(E)=16.313 E(BOND)=669.997 E(ANGL)=178.447 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=935.777 E(ELEC)=-11130.943 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8808.096 grad(E)=15.406 E(BOND)=497.502 E(ANGL)=164.771 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=923.143 E(ELEC)=-11042.689 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8812.477 grad(E)=15.002 E(BOND)=517.763 E(ANGL)=152.857 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=924.925 E(ELEC)=-11057.199 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8862.360 grad(E)=14.675 E(BOND)=455.157 E(ANGL)=139.393 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=922.318 E(ELEC)=-11028.405 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8874.966 grad(E)=14.913 E(BOND)=418.618 E(ANGL)=141.622 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=920.572 E(ELEC)=-11004.956 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8917.347 grad(E)=15.107 E(BOND)=371.401 E(ANGL)=197.926 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=908.677 E(ELEC)=-11044.528 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8919.277 grad(E)=14.873 E(BOND)=377.884 E(ANGL)=180.841 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=910.515 E(ELEC)=-11037.695 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8984.684 grad(E)=14.763 E(BOND)=344.495 E(ANGL)=177.616 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=904.240 E(ELEC)=-11060.212 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9046.999 grad(E)=15.390 E(BOND)=339.581 E(ANGL)=177.435 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=898.630 E(ELEC)=-11111.822 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9197.885 grad(E)=15.604 E(BOND)=432.684 E(ANGL)=158.860 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=880.486 E(ELEC)=-11319.091 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9202.893 grad(E)=15.994 E(BOND)=466.291 E(ANGL)=167.489 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=879.309 E(ELEC)=-11365.160 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9250.215 grad(E)=15.986 E(BOND)=723.578 E(ANGL)=179.147 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=855.431 E(ELEC)=-11657.549 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9295.257 grad(E)=14.736 E(BOND)=589.074 E(ANGL)=141.686 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=862.617 E(ELEC)=-11537.811 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9325.205 grad(E)=14.603 E(BOND)=549.194 E(ANGL)=140.353 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=860.519 E(ELEC)=-11524.449 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9348.775 grad(E)=14.856 E(BOND)=499.170 E(ANGL)=144.552 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=857.027 E(ELEC)=-11498.701 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9383.602 grad(E)=15.405 E(BOND)=457.745 E(ANGL)=180.676 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=865.227 E(ELEC)=-11536.426 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9389.143 grad(E)=14.919 E(BOND)=465.594 E(ANGL)=159.854 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=862.556 E(ELEC)=-11526.323 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389962 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9440.730 grad(E)=14.945 E(BOND)=443.577 E(ANGL)=170.374 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=879.530 E(ELEC)=-11583.387 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-9446.124 grad(E)=15.187 E(BOND)=444.819 E(ANGL)=180.675 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=889.750 E(ELEC)=-11610.546 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9482.176 grad(E)=15.026 E(BOND)=418.275 E(ANGL)=152.788 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=901.388 E(ELEC)=-11603.803 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-9486.949 grad(E)=14.682 E(BOND)=422.861 E(ANGL)=148.367 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=898.137 E(ELEC)=-11605.492 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9513.967 grad(E)=14.594 E(BOND)=426.595 E(ANGL)=145.566 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=901.164 E(ELEC)=-11636.469 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0016 ----------------------- | Etotal =-9568.057 grad(E)=15.241 E(BOND)=493.792 E(ANGL)=164.183 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=922.648 E(ELEC)=-11797.858 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-9570.400 grad(E)=14.962 E(BOND)=476.989 E(ANGL)=155.707 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=918.343 E(ELEC)=-11770.617 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-9625.528 grad(E)=15.425 E(BOND)=578.359 E(ANGL)=171.848 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=934.386 E(ELEC)=-11959.299 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-9629.508 grad(E)=15.028 E(BOND)=550.259 E(ANGL)=160.283 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=929.871 E(ELEC)=-11919.099 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-9716.949 grad(E)=14.651 E(BOND)=517.043 E(ANGL)=148.051 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=954.768 E(ELEC)=-11985.989 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-9730.088 grad(E)=14.979 E(BOND)=520.522 E(ANGL)=155.129 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=975.704 E(ELEC)=-12030.620 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-9752.663 grad(E)=15.614 E(BOND)=483.215 E(ANGL)=189.702 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=1011.795 E(ELEC)=-12086.552 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0004 ----------------------- | Etotal =-9777.166 grad(E)=14.704 E(BOND)=488.893 E(ANGL)=152.812 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=993.129 E(ELEC)=-12061.177 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (refx=x) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 390305 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9777.166 grad(E)=14.704 E(BOND)=488.893 E(ANGL)=152.812 | | E(DIHE)=633.010 E(IMPR)=0.145 E(VDW )=993.129 E(ELEC)=-12061.177 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=15.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9764.622 grad(E)=14.341 E(BOND)=477.972 E(ANGL)=151.650 | | E(DIHE)=632.965 E(IMPR)=27.201 E(VDW )=990.916 E(ELEC)=-12061.300 | | E(HARM)=0.001 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=15.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.155 grad(E)=14.653 E(BOND)=487.393 E(ANGL)=152.653 | | E(DIHE)=633.004 E(IMPR)=0.145 E(VDW )=992.828 E(ELEC)=-12061.194 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=15.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9758.431 grad(E)=14.504 E(BOND)=482.650 E(ANGL)=152.149 | | E(DIHE)=632.984 E(IMPR)=27.166 E(VDW )=991.871 E(ELEC)=-12061.247 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=15.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.525 grad(E)=14.643 E(BOND)=487.113 E(ANGL)=152.624 | | E(DIHE)=633.003 E(IMPR)=0.145 E(VDW )=992.772 E(ELEC)=-12061.197 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=15.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9755.492 grad(E)=14.581 E(BOND)=484.875 E(ANGL)=152.386 | | E(DIHE)=632.994 E(IMPR)=27.149 E(VDW )=992.321 E(ELEC)=-12061.222 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=15.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.608 grad(E)=14.641 E(BOND)=487.051 E(ANGL)=152.617 | | E(DIHE)=633.003 E(IMPR)=0.145 E(VDW )=992.760 E(ELEC)=-12061.198 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=15.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9754.058 grad(E)=14.619 E(BOND)=485.961 E(ANGL)=152.501 | | E(DIHE)=632.998 E(IMPR)=27.141 E(VDW )=992.540 E(ELEC)=-12061.210 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=15.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.627 grad(E)=14.640 E(BOND)=487.037 E(ANGL)=152.616 | | E(DIHE)=633.003 E(IMPR)=0.145 E(VDW )=992.757 E(ELEC)=-12061.198 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.349 grad(E)=14.637 E(BOND)=486.499 E(ANGL)=152.559 | | E(DIHE)=633.000 E(IMPR)=27.137 E(VDW )=992.649 E(ELEC)=-12061.204 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.632 grad(E)=14.640 E(BOND)=487.033 E(ANGL)=152.615 | | E(DIHE)=633.002 E(IMPR)=0.145 E(VDW )=992.756 E(ELEC)=-12061.198 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9779.987 grad(E)=14.631 E(BOND)=486.766 E(ANGL)=152.587 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.702 E(ELEC)=-12061.201 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.164 grad(E)=14.626 E(BOND)=486.632 E(ANGL)=152.573 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.675 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.261 grad(E)=14.640 E(BOND)=486.565 E(ANGL)=152.566 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.662 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.164 grad(E)=14.626 E(BOND)=486.632 E(ANGL)=152.573 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.675 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.217 grad(E)=14.641 E(BOND)=486.599 E(ANGL)=152.569 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.669 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.164 grad(E)=14.626 E(BOND)=486.632 E(ANGL)=152.573 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.675 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.186 grad(E)=14.626 E(BOND)=486.616 E(ANGL)=152.571 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.672 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.211 grad(E)=14.641 E(BOND)=486.603 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.202 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.625 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 11949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9767.558 grad(E)=14.264 E(BOND)=475.763 E(ANGL)=151.413 | | E(DIHE)=632.955 E(IMPR)=27.218 E(VDW )=990.454 E(ELEC)=-12061.327 | | E(HARM)=0.001 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=15.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9755.161 grad(E)=14.590 E(BOND)=485.126 E(ANGL)=152.413 | | E(DIHE)=632.995 E(IMPR)=27.147 E(VDW )=992.371 E(ELEC)=-12061.219 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=15.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.242 grad(E)=14.640 E(BOND)=486.580 E(ANGL)=152.567 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.665 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9753.206 grad(E)=14.641 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=27.136 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 3983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.34103 -12.08809 -2.76575 velocity [A/ps] : -0.00862 0.00393 -0.01430 ang. mom. [amu A/ps] : 106832.26252-119644.69666 40836.22857 kin. ener. [Kcal/mol] : 0.07001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.34103 -12.08809 -2.76575 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8625.674 E(kin)=1154.523 temperature=97.244 | | Etotal =-9780.197 grad(E)=14.626 E(BOND)=486.607 E(ANGL)=152.570 | | E(DIHE)=633.001 E(IMPR)=0.145 E(VDW )=992.670 E(ELEC)=-12061.203 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8725.849 E(kin)=1232.529 temperature=103.814 | | Etotal =-9958.378 grad(E)=14.364 E(BOND)=530.679 E(ANGL)=433.001 | | E(DIHE)=610.618 E(IMPR)=60.877 E(VDW )=544.200 E(ELEC)=-12702.809 | | E(HARM)=541.909 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=21.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8564.502 E(kin)=1226.600 temperature=103.315 | | Etotal =-9791.102 grad(E)=15.015 E(BOND)=516.752 E(ANGL)=357.366 | | E(DIHE)=613.784 E(IMPR)=64.566 E(VDW )=574.246 E(ELEC)=-12418.997 | | E(HARM)=483.332 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=15.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.545 E(kin)=73.721 temperature=6.209 | | Etotal =109.193 grad(E)=1.253 E(BOND)=44.691 E(ANGL)=64.825 | | E(DIHE)=6.670 E(IMPR)=12.977 E(VDW )=125.453 E(ELEC)=209.775 | | E(HARM)=217.386 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8995.678 E(kin)=1190.216 temperature=100.250 | | Etotal =-10185.894 grad(E)=14.966 E(BOND)=457.010 E(ANGL)=430.370 | | E(DIHE)=600.400 E(IMPR)=78.258 E(VDW )=590.840 E(ELEC)=-12944.280 | | E(HARM)=584.712 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=13.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8860.466 E(kin)=1231.881 temperature=103.759 | | Etotal =-10092.347 grad(E)=14.185 E(BOND)=495.634 E(ANGL)=424.859 | | E(DIHE)=607.362 E(IMPR)=76.221 E(VDW )=580.027 E(ELEC)=-12897.899 | | E(HARM)=600.131 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=18.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.781 E(kin)=48.976 temperature=4.125 | | Etotal =91.116 grad(E)=1.000 E(BOND)=40.795 E(ANGL)=29.471 | | E(DIHE)=4.173 E(IMPR)=4.187 E(VDW )=22.723 E(ELEC)=85.287 | | E(HARM)=15.229 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8712.484 E(kin)=1229.240 temperature=103.537 | | Etotal =-9941.724 grad(E)=14.600 E(BOND)=506.193 E(ANGL)=391.112 | | E(DIHE)=610.573 E(IMPR)=70.394 E(VDW )=577.136 E(ELEC)=-12658.448 | | E(HARM)=541.731 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=16.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.102 E(kin)=62.639 temperature=5.276 | | Etotal =181.107 grad(E)=1.207 E(BOND)=44.071 E(ANGL)=60.615 | | E(DIHE)=6.424 E(IMPR)=11.266 E(VDW )=90.198 E(ELEC)=288.056 | | E(HARM)=164.787 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9093.773 E(kin)=1228.700 temperature=103.492 | | Etotal =-10322.473 grad(E)=12.901 E(BOND)=473.454 E(ANGL)=356.390 | | E(DIHE)=613.708 E(IMPR)=73.941 E(VDW )=571.509 E(ELEC)=-12945.677 | | E(HARM)=509.188 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=22.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9062.629 E(kin)=1203.278 temperature=101.350 | | Etotal =-10265.907 grad(E)=13.627 E(BOND)=480.642 E(ANGL)=382.568 | | E(DIHE)=605.921 E(IMPR)=78.115 E(VDW )=586.988 E(ELEC)=-12937.598 | | E(HARM)=519.217 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=16.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.590 E(kin)=35.909 temperature=3.025 | | Etotal =40.145 grad(E)=0.763 E(BOND)=35.389 E(ANGL)=21.175 | | E(DIHE)=5.023 E(IMPR)=5.768 E(VDW )=19.702 E(ELEC)=37.948 | | E(HARM)=27.553 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8829.199 E(kin)=1220.586 temperature=102.808 | | Etotal =-10049.785 grad(E)=14.276 E(BOND)=497.676 E(ANGL)=388.264 | | E(DIHE)=609.022 E(IMPR)=72.967 E(VDW )=580.420 E(ELEC)=-12751.498 | | E(HARM)=534.227 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=16.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.330 E(kin)=56.528 temperature=4.761 | | Etotal =213.911 grad(E)=1.173 E(BOND)=43.097 E(ANGL)=51.139 | | E(DIHE)=6.382 E(IMPR)=10.438 E(VDW )=74.664 E(ELEC)=270.397 | | E(HARM)=135.900 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=4.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9085.214 E(kin)=1169.684 temperature=98.521 | | Etotal =-10254.899 grad(E)=13.422 E(BOND)=524.315 E(ANGL)=379.091 | | E(DIHE)=625.355 E(IMPR)=73.981 E(VDW )=590.153 E(ELEC)=-12986.216 | | E(HARM)=517.077 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=16.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9101.394 E(kin)=1185.169 temperature=99.825 | | Etotal =-10286.563 grad(E)=13.536 E(BOND)=476.859 E(ANGL)=373.763 | | E(DIHE)=617.902 E(IMPR)=76.870 E(VDW )=560.705 E(ELEC)=-12927.524 | | E(HARM)=514.770 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=17.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.947 E(kin)=27.927 temperature=2.352 | | Etotal =29.449 grad(E)=0.553 E(BOND)=34.484 E(ANGL)=17.747 | | E(DIHE)=4.355 E(IMPR)=1.499 E(VDW )=16.616 E(ELEC)=28.534 | | E(HARM)=15.920 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8897.248 E(kin)=1211.732 temperature=102.062 | | Etotal =-10108.980 grad(E)=14.091 E(BOND)=492.472 E(ANGL)=384.639 | | E(DIHE)=611.242 E(IMPR)=73.943 E(VDW )=575.491 E(ELEC)=-12795.505 | | E(HARM)=529.362 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=16.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.213 E(kin)=53.167 temperature=4.478 | | Etotal =212.244 grad(E)=1.101 E(BOND)=42.090 E(ANGL)=45.602 | | E(DIHE)=7.076 E(IMPR)=9.227 E(VDW )=65.749 E(ELEC)=246.676 | | E(HARM)=118.262 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33737 -12.08867 -2.76928 velocity [A/ps] : -0.00580 -0.00076 -0.00810 ang. mom. [amu A/ps] : 44803.29074 -12346.24820 -69816.20243 kin. ener. [Kcal/mol] : 0.02376 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33737 -12.08867 -2.76928 velocity [A/ps] : -0.01387 0.04378 0.01132 ang. mom. [amu A/ps] : -37048.14770 59126.90369 44147.25478 kin. ener. [Kcal/mol] : 0.53234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33737 -12.08867 -2.76928 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8358.012 E(kin)=2413.964 temperature=203.324 | | Etotal =-10771.975 grad(E)=13.301 E(BOND)=524.315 E(ANGL)=379.091 | | E(DIHE)=625.355 E(IMPR)=73.981 E(VDW )=590.153 E(ELEC)=-12986.216 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=16.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6907.206 E(kin)=2198.217 temperature=185.152 | | Etotal =-9105.423 grad(E)=22.948 E(BOND)=992.600 E(ANGL)=711.950 | | E(DIHE)=611.556 E(IMPR)=82.702 E(VDW )=493.406 E(ELEC)=-12886.459 | | E(HARM)=857.325 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7489.066 E(kin)=2137.167 temperature=180.010 | | Etotal =-9626.233 grad(E)=20.594 E(BOND)=809.270 E(ANGL)=614.689 | | E(DIHE)=613.266 E(IMPR)=85.033 E(VDW )=534.802 E(ELEC)=-12971.978 | | E(HARM)=665.809 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=466.090 E(kin)=145.563 temperature=12.261 | | Etotal =399.979 grad(E)=1.976 E(BOND)=94.800 E(ANGL)=78.187 | | E(DIHE)=4.761 E(IMPR)=6.063 E(VDW )=33.221 E(ELEC)=46.991 | | E(HARM)=306.833 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6984.783 E(kin)=2331.949 temperature=196.416 | | Etotal =-9316.732 grad(E)=23.264 E(BOND)=835.555 E(ANGL)=752.143 | | E(DIHE)=597.719 E(IMPR)=83.752 E(VDW )=579.605 E(ELEC)=-13002.822 | | E(HARM)=815.056 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=18.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6922.483 E(kin)=2392.474 temperature=201.514 | | Etotal =-9314.957 grad(E)=21.983 E(BOND)=872.166 E(ANGL)=692.647 | | E(DIHE)=605.683 E(IMPR)=83.427 E(VDW )=534.796 E(ELEC)=-12932.499 | | E(HARM)=804.349 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=20.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.849 E(kin)=107.333 temperature=9.040 | | Etotal =108.304 grad(E)=1.314 E(BOND)=75.429 E(ANGL)=54.254 | | E(DIHE)=3.745 E(IMPR)=1.056 E(VDW )=40.624 E(ELEC)=76.972 | | E(HARM)=15.919 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=2.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7205.774 E(kin)=2264.821 temperature=190.762 | | Etotal =-9470.595 grad(E)=21.288 E(BOND)=840.718 E(ANGL)=653.668 | | E(DIHE)=609.474 E(IMPR)=84.230 E(VDW )=534.799 E(ELEC)=-12952.239 | | E(HARM)=735.079 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=20.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=435.180 E(kin)=180.693 temperature=15.219 | | Etotal =331.782 grad(E)=1.816 E(BOND)=91.254 E(ANGL)=77.767 | | E(DIHE)=5.720 E(IMPR)=4.425 E(VDW )=37.108 E(ELEC)=66.754 | | E(HARM)=228.031 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6948.880 E(kin)=2414.410 temperature=203.362 | | Etotal =-9363.290 grad(E)=21.275 E(BOND)=846.857 E(ANGL)=664.119 | | E(DIHE)=609.524 E(IMPR)=73.828 E(VDW )=497.135 E(ELEC)=-12827.310 | | E(HARM)=746.837 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=20.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6998.391 E(kin)=2369.550 temperature=199.584 | | Etotal =-9367.941 grad(E)=21.741 E(BOND)=861.996 E(ANGL)=677.882 | | E(DIHE)=601.573 E(IMPR)=79.940 E(VDW )=522.657 E(ELEC)=-12901.312 | | E(HARM)=763.017 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=21.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.055 E(kin)=87.265 temperature=7.350 | | Etotal =88.663 grad(E)=1.037 E(BOND)=61.582 E(ANGL)=40.654 | | E(DIHE)=4.701 E(IMPR)=3.463 E(VDW )=24.407 E(ELEC)=77.512 | | E(HARM)=27.529 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=1.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7136.647 E(kin)=2299.731 temperature=193.703 | | Etotal =-9436.377 grad(E)=21.439 E(BOND)=847.811 E(ANGL)=661.739 | | E(DIHE)=606.841 E(IMPR)=82.800 E(VDW )=530.752 E(ELEC)=-12935.263 | | E(HARM)=744.391 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=20.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=368.857 E(kin)=163.531 temperature=13.774 | | Etotal =279.908 grad(E)=1.613 E(BOND)=83.164 E(ANGL)=68.651 | | E(DIHE)=6.561 E(IMPR)=4.598 E(VDW )=33.902 E(ELEC)=74.496 | | E(HARM)=187.328 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7044.489 E(kin)=2325.604 temperature=195.882 | | Etotal =-9370.093 grad(E)=22.187 E(BOND)=932.163 E(ANGL)=629.364 | | E(DIHE)=624.883 E(IMPR)=71.513 E(VDW )=606.441 E(ELEC)=-12901.975 | | E(HARM)=645.948 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=16.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6991.879 E(kin)=2390.153 temperature=201.319 | | Etotal =-9382.032 grad(E)=21.794 E(BOND)=867.036 E(ANGL)=661.212 | | E(DIHE)=614.748 E(IMPR)=74.893 E(VDW )=521.716 E(ELEC)=-12875.210 | | E(HARM)=730.732 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=19.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.580 E(kin)=60.517 temperature=5.097 | | Etotal =62.002 grad(E)=0.594 E(BOND)=54.028 E(ANGL)=27.892 | | E(DIHE)=4.665 E(IMPR)=3.862 E(VDW )=27.263 E(ELEC)=19.574 | | E(HARM)=39.453 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7100.455 E(kin)=2322.336 temperature=195.607 | | Etotal =-9422.791 grad(E)=21.528 E(BOND)=852.617 E(ANGL)=661.607 | | E(DIHE)=608.818 E(IMPR)=80.823 E(VDW )=528.493 E(ELEC)=-12920.250 | | E(HARM)=740.977 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=20.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=325.783 E(kin)=150.018 temperature=12.636 | | Etotal =245.512 grad(E)=1.437 E(BOND)=77.371 E(ANGL)=61.068 | | E(DIHE)=7.032 E(IMPR)=5.595 E(VDW )=32.605 E(ELEC)=70.244 | | E(HARM)=163.532 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33329 -12.08964 -2.77118 velocity [A/ps] : -0.01574 0.00182 -0.08075 ang. mom. [amu A/ps] : 31058.99010 8017.33063 8699.89530 kin. ener. [Kcal/mol] : 1.61170 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33329 -12.08964 -2.77118 velocity [A/ps] : 0.01461 -0.00374 -0.02309 ang. mom. [amu A/ps] : -88883.50255 12624.87174 116317.43342 kin. ener. [Kcal/mol] : 0.18098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33329 -12.08964 -2.77118 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6383.017 E(kin)=3633.024 temperature=306.004 | | Etotal =-10016.041 grad(E)=21.763 E(BOND)=932.163 E(ANGL)=629.364 | | E(DIHE)=624.883 E(IMPR)=71.513 E(VDW )=606.441 E(ELEC)=-12901.975 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=16.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4622.063 E(kin)=3421.553 temperature=288.192 | | Etotal =-8043.616 grad(E)=29.105 E(BOND)=1408.085 E(ANGL)=993.306 | | E(DIHE)=608.163 E(IMPR)=103.757 E(VDW )=460.687 E(ELEC)=-12760.537 | | E(HARM)=1103.445 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=34.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5345.764 E(kin)=3271.987 temperature=275.594 | | Etotal =-8617.750 grad(E)=26.977 E(BOND)=1211.010 E(ANGL)=891.143 | | E(DIHE)=614.590 E(IMPR)=91.716 E(VDW )=517.047 E(ELEC)=-12849.542 | | E(HARM)=875.094 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=600.047 E(kin)=168.483 temperature=14.191 | | Etotal =525.612 grad(E)=1.633 E(BOND)=104.131 E(ANGL)=90.923 | | E(DIHE)=4.288 E(IMPR)=8.666 E(VDW )=63.486 E(ELEC)=48.762 | | E(HARM)=390.617 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4675.954 E(kin)=3533.668 temperature=297.635 | | Etotal =-8209.622 grad(E)=29.440 E(BOND)=1242.202 E(ANGL)=1044.151 | | E(DIHE)=615.968 E(IMPR)=93.832 E(VDW )=551.839 E(ELEC)=-12835.624 | | E(HARM)=1052.809 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=23.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4646.011 E(kin)=3574.897 temperature=301.108 | | Etotal =-8220.908 grad(E)=28.381 E(BOND)=1307.812 E(ANGL)=985.405 | | E(DIHE)=612.065 E(IMPR)=99.377 E(VDW )=537.766 E(ELEC)=-12833.454 | | E(HARM)=1040.804 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=23.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.368 E(kin)=80.904 temperature=6.814 | | Etotal =81.416 grad(E)=0.974 E(BOND)=47.566 E(ANGL)=51.057 | | E(DIHE)=2.504 E(IMPR)=2.954 E(VDW )=27.233 E(ELEC)=35.294 | | E(HARM)=21.060 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4995.887 E(kin)=3423.442 temperature=288.351 | | Etotal =-8419.329 grad(E)=27.679 E(BOND)=1259.411 E(ANGL)=938.274 | | E(DIHE)=613.327 E(IMPR)=95.547 E(VDW )=527.406 E(ELEC)=-12841.498 | | E(HARM)=957.949 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=24.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=550.174 E(kin)=201.009 temperature=16.931 | | Etotal =425.228 grad(E)=1.517 E(BOND)=94.316 E(ANGL)=87.512 | | E(DIHE)=3.731 E(IMPR)=7.523 E(VDW )=49.933 E(ELEC)=43.318 | | E(HARM)=288.752 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4648.241 E(kin)=3580.196 temperature=301.554 | | Etotal =-8228.437 grad(E)=27.840 E(BOND)=1287.594 E(ANGL)=942.811 | | E(DIHE)=632.868 E(IMPR)=82.019 E(VDW )=517.073 E(ELEC)=-12690.195 | | E(HARM)=965.643 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=29.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4706.007 E(kin)=3556.096 temperature=299.524 | | Etotal =-8262.103 grad(E)=28.207 E(BOND)=1292.440 E(ANGL)=958.204 | | E(DIHE)=623.156 E(IMPR)=88.888 E(VDW )=543.349 E(ELEC)=-12780.530 | | E(HARM)=981.791 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.487 E(kin)=78.848 temperature=6.641 | | Etotal =83.954 grad(E)=0.848 E(BOND)=56.734 E(ANGL)=43.941 | | E(DIHE)=7.220 E(IMPR)=3.506 E(VDW )=16.271 E(ELEC)=70.035 | | E(HARM)=32.598 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=1.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4899.261 E(kin)=3467.660 temperature=292.076 | | Etotal =-8366.921 grad(E)=27.855 E(BOND)=1270.421 E(ANGL)=944.917 | | E(DIHE)=616.603 E(IMPR)=93.327 E(VDW )=532.721 E(ELEC)=-12821.175 | | E(HARM)=965.896 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=25.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=469.828 E(kin)=181.436 temperature=15.282 | | Etotal =358.314 grad(E)=1.355 E(BOND)=85.122 E(ANGL)=76.403 | | E(DIHE)=6.937 E(IMPR)=7.189 E(VDW )=42.508 E(ELEC)=60.926 | | E(HARM)=236.782 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4707.377 E(kin)=3656.933 temperature=308.018 | | Etotal =-8364.310 grad(E)=27.306 E(BOND)=1295.388 E(ANGL)=886.974 | | E(DIHE)=636.041 E(IMPR)=83.751 E(VDW )=580.158 E(ELEC)=-12746.478 | | E(HARM)=869.610 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=22.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4656.562 E(kin)=3574.482 temperature=301.073 | | Etotal =-8231.044 grad(E)=28.243 E(BOND)=1303.712 E(ANGL)=962.797 | | E(DIHE)=631.742 E(IMPR)=87.991 E(VDW )=546.293 E(ELEC)=-12771.135 | | E(HARM)=978.147 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.160 E(kin)=52.791 temperature=4.446 | | Etotal =57.817 grad(E)=0.602 E(BOND)=35.463 E(ANGL)=37.607 | | E(DIHE)=2.105 E(IMPR)=3.791 E(VDW )=16.699 E(ELEC)=40.936 | | E(HARM)=44.032 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4838.586 E(kin)=3494.365 temperature=294.325 | | Etotal =-8332.951 grad(E)=27.952 E(BOND)=1278.744 E(ANGL)=949.387 | | E(DIHE)=620.388 E(IMPR)=91.993 E(VDW )=536.114 E(ELEC)=-12808.665 | | E(HARM)=968.959 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=25.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=420.295 E(kin)=165.909 temperature=13.974 | | Etotal =317.158 grad(E)=1.223 E(BOND)=77.178 E(ANGL)=69.221 | | E(DIHE)=8.954 E(IMPR)=6.906 E(VDW )=38.203 E(ELEC)=60.600 | | E(HARM)=206.306 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33290 -12.08763 -2.76639 velocity [A/ps] : -0.00509 -0.00801 -0.04790 ang. mom. [amu A/ps] : 125065.88040 41380.01286 130855.45749 kin. ener. [Kcal/mol] : 0.56754 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33290 -12.08763 -2.76639 velocity [A/ps] : 0.03109 -0.03322 0.04207 ang. mom. [amu A/ps] : -61028.07877 545.55085 55419.36871 kin. ener. [Kcal/mol] : 0.91398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33290 -12.08763 -2.76639 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4452.488 E(kin)=4781.431 temperature=402.733 | | Etotal =-9233.919 grad(E)=26.843 E(BOND)=1295.388 E(ANGL)=886.974 | | E(DIHE)=636.041 E(IMPR)=83.751 E(VDW )=580.158 E(ELEC)=-12746.478 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=22.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2208.393 E(kin)=4622.884 temperature=389.378 | | Etotal =-6831.276 grad(E)=34.275 E(BOND)=1694.765 E(ANGL)=1309.964 | | E(DIHE)=622.748 E(IMPR)=98.163 E(VDW )=395.214 E(ELEC)=-12374.234 | | E(HARM)=1391.543 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=23.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3163.518 E(kin)=4381.601 temperature=369.055 | | Etotal =-7545.119 grad(E)=31.963 E(BOND)=1572.591 E(ANGL)=1153.104 | | E(DIHE)=629.193 E(IMPR)=89.580 E(VDW )=544.425 E(ELEC)=-12654.914 | | E(HARM)=1088.832 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=26.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=758.247 E(kin)=192.899 temperature=16.248 | | Etotal =675.528 grad(E)=1.727 E(BOND)=116.011 E(ANGL)=101.437 | | E(DIHE)=7.024 E(IMPR)=4.816 E(VDW )=81.600 E(ELEC)=124.403 | | E(HARM)=490.197 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2259.108 E(kin)=4678.461 temperature=394.060 | | Etotal =-6937.569 grad(E)=34.409 E(BOND)=1696.203 E(ANGL)=1354.024 | | E(DIHE)=607.991 E(IMPR)=99.966 E(VDW )=591.013 E(ELEC)=-12691.800 | | E(HARM)=1369.139 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=28.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.562 E(kin)=4758.825 temperature=400.828 | | Etotal =-6999.388 grad(E)=33.615 E(BOND)=1705.556 E(ANGL)=1270.693 | | E(DIHE)=617.643 E(IMPR)=98.226 E(VDW )=485.210 E(ELEC)=-12519.308 | | E(HARM)=1308.028 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=26.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.738 E(kin)=82.269 temperature=6.929 | | Etotal =87.571 grad(E)=1.000 E(BOND)=37.514 E(ANGL)=63.259 | | E(DIHE)=4.983 E(IMPR)=4.115 E(VDW )=62.199 E(ELEC)=105.351 | | E(HARM)=37.231 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2702.040 E(kin)=4570.213 temperature=384.942 | | Etotal =-7272.253 grad(E)=32.789 E(BOND)=1639.074 E(ANGL)=1211.898 | | E(DIHE)=623.418 E(IMPR)=93.903 E(VDW )=514.818 E(ELEC)=-12587.111 | | E(HARM)=1198.430 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=26.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=707.838 E(kin)=239.924 temperature=20.208 | | Etotal =553.588 grad(E)=1.635 E(BOND)=108.871 E(ANGL)=102.968 | | E(DIHE)=8.392 E(IMPR)=6.225 E(VDW )=78.359 E(ELEC)=133.734 | | E(HARM)=364.488 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2365.789 E(kin)=4767.872 temperature=401.590 | | Etotal =-7133.661 grad(E)=33.053 E(BOND)=1708.249 E(ANGL)=1241.370 | | E(DIHE)=614.476 E(IMPR)=98.162 E(VDW )=494.003 E(ELEC)=-12531.274 | | E(HARM)=1201.856 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=27.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2337.346 E(kin)=4767.553 temperature=401.564 | | Etotal =-7104.899 grad(E)=33.433 E(BOND)=1698.147 E(ANGL)=1257.292 | | E(DIHE)=610.835 E(IMPR)=98.255 E(VDW )=550.087 E(ELEC)=-12592.218 | | E(HARM)=1235.994 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.058 E(kin)=66.303 temperature=5.585 | | Etotal =74.367 grad(E)=0.612 E(BOND)=36.256 E(ANGL)=55.308 | | E(DIHE)=3.191 E(IMPR)=6.564 E(VDW )=31.233 E(ELEC)=79.212 | | E(HARM)=54.772 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2580.476 E(kin)=4635.993 temperature=390.483 | | Etotal =-7216.468 grad(E)=33.003 E(BOND)=1658.765 E(ANGL)=1227.029 | | E(DIHE)=619.224 E(IMPR)=95.354 E(VDW )=526.574 E(ELEC)=-12588.813 | | E(HARM)=1210.951 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.724 E(kin)=220.216 temperature=18.548 | | Etotal =460.840 grad(E)=1.414 E(BOND)=95.475 E(ANGL)=92.444 | | E(DIHE)=9.249 E(IMPR)=6.664 E(VDW )=68.520 E(ELEC)=118.408 | | E(HARM)=299.802 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2440.328 E(kin)=4857.289 temperature=409.122 | | Etotal =-7297.617 grad(E)=32.780 E(BOND)=1704.239 E(ANGL)=1140.611 | | E(DIHE)=623.758 E(IMPR)=89.345 E(VDW )=522.631 E(ELEC)=-12543.985 | | E(HARM)=1131.784 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=29.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.059 E(kin)=4764.007 temperature=401.265 | | Etotal =-7167.066 grad(E)=33.395 E(BOND)=1698.761 E(ANGL)=1225.972 | | E(DIHE)=619.888 E(IMPR)=95.424 E(VDW )=497.454 E(ELEC)=-12591.555 | | E(HARM)=1246.656 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=34.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.860 E(kin)=45.867 temperature=3.863 | | Etotal =48.343 grad(E)=0.438 E(BOND)=33.806 E(ANGL)=36.310 | | E(DIHE)=2.724 E(IMPR)=2.286 E(VDW )=14.483 E(ELEC)=30.416 | | E(HARM)=58.462 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2536.121 E(kin)=4667.997 temperature=393.178 | | Etotal =-7204.118 grad(E)=33.101 E(BOND)=1668.764 E(ANGL)=1226.765 | | E(DIHE)=619.390 E(IMPR)=95.371 E(VDW )=519.294 E(ELEC)=-12589.499 | | E(HARM)=1219.878 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=29.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=528.521 E(kin)=199.925 temperature=16.839 | | Etotal =400.402 grad(E)=1.256 E(BOND)=86.153 E(ANGL)=82.092 | | E(DIHE)=8.130 E(IMPR)=5.883 E(VDW )=61.096 E(ELEC)=103.673 | | E(HARM)=261.733 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33209 -12.08348 -2.76979 velocity [A/ps] : -0.01001 -0.01427 -0.06288 ang. mom. [amu A/ps] : -31080.22447 -16109.32266 -62700.96184 kin. ener. [Kcal/mol] : 1.01319 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1561 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33209 -12.08348 -2.76979 velocity [A/ps] : 0.01449 0.01037 0.03715 ang. mom. [amu A/ps] : 37614.45700 -14197.48964 6655.14682 kin. ener. [Kcal/mol] : 0.40404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33209 -12.08348 -2.76979 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2629.120 E(kin)=5800.281 temperature=488.549 | | Etotal =-8429.401 grad(E)=32.273 E(BOND)=1704.239 E(ANGL)=1140.611 | | E(DIHE)=623.758 E(IMPR)=89.345 E(VDW )=522.631 E(ELEC)=-12543.985 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=29.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3.855 E(kin)=5773.289 temperature=486.275 | | Etotal =-5777.145 grad(E)=38.561 E(BOND)=2181.910 E(ANGL)=1568.598 | | E(DIHE)=599.367 E(IMPR)=111.463 E(VDW )=388.988 E(ELEC)=-12269.032 | | E(HARM)=1596.264 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=34.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1110.296 E(kin)=5506.193 temperature=463.778 | | Etotal =-6616.489 grad(E)=36.600 E(BOND)=1964.479 E(ANGL)=1449.083 | | E(DIHE)=616.326 E(IMPR)=96.286 E(VDW )=509.038 E(ELEC)=-12491.392 | | E(HARM)=1199.896 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=32.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=881.024 E(kin)=211.677 temperature=17.829 | | Etotal =780.501 grad(E)=1.620 E(BOND)=139.535 E(ANGL)=125.708 | | E(DIHE)=8.347 E(IMPR)=5.706 E(VDW )=76.953 E(ELEC)=111.428 | | E(HARM)=538.094 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=4.059 E(kin)=5885.186 temperature=495.700 | | Etotal =-5881.127 grad(E)=39.382 E(BOND)=2152.069 E(ANGL)=1620.347 | | E(DIHE)=597.131 E(IMPR)=110.248 E(VDW )=530.660 E(ELEC)=-12446.435 | | E(HARM)=1508.046 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=37.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=41.260 E(kin)=5939.904 temperature=500.309 | | Etotal =-5898.644 grad(E)=38.495 E(BOND)=2131.256 E(ANGL)=1591.850 | | E(DIHE)=605.697 E(IMPR)=109.051 E(VDW )=413.754 E(ELEC)=-12279.864 | | E(HARM)=1485.494 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=33.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.285 E(kin)=85.207 temperature=7.177 | | Etotal =89.755 grad(E)=0.739 E(BOND)=49.216 E(ANGL)=56.165 | | E(DIHE)=6.016 E(IMPR)=5.502 E(VDW )=59.948 E(ELEC)=87.348 | | E(HARM)=41.926 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-534.518 E(kin)=5723.048 temperature=482.043 | | Etotal =-6257.566 grad(E)=37.547 E(BOND)=2047.868 E(ANGL)=1520.467 | | E(DIHE)=611.012 E(IMPR)=102.669 E(VDW )=461.396 E(ELEC)=-12385.628 | | E(HARM)=1342.695 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=32.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=848.632 E(kin)=270.296 temperature=22.767 | | Etotal =661.396 grad(E)=1.575 E(BOND)=133.790 E(ANGL)=120.723 | | E(DIHE)=9.010 E(IMPR)=8.494 E(VDW )=83.830 E(ELEC)=145.633 | | E(HARM)=407.484 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=83.981 E(kin)=5807.474 temperature=489.155 | | Etotal =-5723.493 grad(E)=38.942 E(BOND)=2148.543 E(ANGL)=1653.559 | | E(DIHE)=620.885 E(IMPR)=103.876 E(VDW )=530.255 E(ELEC)=-12294.223 | | E(HARM)=1471.633 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=34.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=46.994 E(kin)=5919.447 temperature=498.586 | | Etotal =-5872.453 grad(E)=38.501 E(BOND)=2130.565 E(ANGL)=1566.295 | | E(DIHE)=608.933 E(IMPR)=100.016 E(VDW )=540.508 E(ELEC)=-12343.718 | | E(HARM)=1480.551 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.452 E(kin)=82.516 temperature=6.950 | | Etotal =86.545 grad(E)=0.771 E(BOND)=57.770 E(ANGL)=57.023 | | E(DIHE)=9.461 E(IMPR)=9.602 E(VDW )=14.662 E(ELEC)=58.967 | | E(HARM)=19.556 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-340.681 E(kin)=5788.514 temperature=487.558 | | Etotal =-6129.195 grad(E)=37.865 E(BOND)=2075.433 E(ANGL)=1535.743 | | E(DIHE)=610.319 E(IMPR)=101.785 E(VDW )=487.767 E(ELEC)=-12371.658 | | E(HARM)=1388.647 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=33.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=745.328 E(kin)=244.024 temperature=20.554 | | Etotal =571.913 grad(E)=1.433 E(BOND)=120.687 E(ANGL)=106.144 | | E(DIHE)=9.215 E(IMPR)=8.967 E(VDW )=78.406 E(ELEC)=125.254 | | E(HARM)=339.184 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=59.628 E(kin)=6074.114 temperature=511.613 | | Etotal =-6014.486 grad(E)=37.427 E(BOND)=2081.882 E(ANGL)=1482.199 | | E(DIHE)=637.876 E(IMPR)=102.236 E(VDW )=475.712 E(ELEC)=-12219.708 | | E(HARM)=1374.111 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=46.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=75.018 E(kin)=5946.673 temperature=500.879 | | Etotal =-5871.655 grad(E)=38.432 E(BOND)=2124.938 E(ANGL)=1560.021 | | E(DIHE)=627.895 E(IMPR)=100.067 E(VDW )=464.132 E(ELEC)=-12269.389 | | E(HARM)=1478.090 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=32.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.085 E(kin)=71.137 temperature=5.992 | | Etotal =72.891 grad(E)=0.639 E(BOND)=37.598 E(ANGL)=46.952 | | E(DIHE)=4.801 E(IMPR)=4.419 E(VDW )=28.492 E(ELEC)=41.372 | | E(HARM)=42.951 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-236.756 E(kin)=5828.054 temperature=490.888 | | Etotal =-6064.810 grad(E)=38.007 E(BOND)=2087.809 E(ANGL)=1541.812 | | E(DIHE)=614.713 E(IMPR)=101.355 E(VDW )=481.858 E(ELEC)=-12346.090 | | E(HARM)=1411.008 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=33.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=670.219 E(kin)=224.981 temperature=18.950 | | Etotal =508.997 grad(E)=1.305 E(BOND)=108.337 E(ANGL)=95.455 | | E(DIHE)=11.286 E(IMPR)=8.108 E(VDW )=70.131 E(ELEC)=118.976 | | E(HARM)=297.062 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00005 0.07232 0.00260 ang. mom. [amu A/ps] : 2702.84723 152718.45791 135078.33079 kin. ener. [Kcal/mol] : 1.24633 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.04278 0.02306 -0.01160 ang. mom. [amu A/ps] : -39542.24949-119682.99022 74422.96333 kin. ener. [Kcal/mol] : 0.59404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 392313 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3.710 E(kin)=6109.135 temperature=514.563 | | Etotal =-6112.845 grad(E)=36.917 E(BOND)=2081.882 E(ANGL)=1482.199 | | E(DIHE)=1913.629 E(IMPR)=102.236 E(VDW )=475.712 E(ELEC)=-12219.708 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=46.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-490.399 E(kin)=6024.818 temperature=507.461 | | Etotal =-6515.217 grad(E)=36.038 E(BOND)=1949.654 E(ANGL)=1705.350 | | E(DIHE)=1503.096 E(IMPR)=116.299 E(VDW )=463.898 E(ELEC)=-12310.904 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=46.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-230.243 E(kin)=5994.192 temperature=504.882 | | Etotal =-6224.435 grad(E)=36.834 E(BOND)=2008.360 E(ANGL)=1669.229 | | E(DIHE)=1681.291 E(IMPR)=114.061 E(VDW )=524.192 E(ELEC)=-12272.955 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=41.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.564 E(kin)=65.023 temperature=5.477 | | Etotal =145.371 grad(E)=0.391 E(BOND)=52.073 E(ANGL)=76.934 | | E(DIHE)=115.418 E(IMPR)=7.901 E(VDW )=27.571 E(ELEC)=55.250 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 392540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-864.059 E(kin)=6013.998 temperature=506.550 | | Etotal =-6878.057 grad(E)=35.523 E(BOND)=1887.935 E(ANGL)=1737.995 | | E(DIHE)=1439.369 E(IMPR)=124.201 E(VDW )=344.939 E(ELEC)=-12496.473 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=73.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-717.628 E(kin)=5982.629 temperature=503.908 | | Etotal =-6700.257 grad(E)=36.080 E(BOND)=1923.052 E(ANGL)=1744.565 | | E(DIHE)=1457.702 E(IMPR)=121.699 E(VDW )=325.009 E(ELEC)=-12345.826 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=62.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.857 E(kin)=43.523 temperature=3.666 | | Etotal =102.245 grad(E)=0.359 E(BOND)=53.120 E(ANGL)=27.527 | | E(DIHE)=18.920 E(IMPR)=4.137 E(VDW )=58.542 E(ELEC)=85.278 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-473.935 E(kin)=5988.411 temperature=504.395 | | Etotal =-6462.346 grad(E)=36.457 E(BOND)=1965.706 E(ANGL)=1706.897 | | E(DIHE)=1569.497 E(IMPR)=117.880 E(VDW )=424.600 E(ELEC)=-12309.391 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=270.262 E(kin)=55.629 temperature=4.686 | | Etotal =269.063 grad(E)=0.532 E(BOND)=67.720 E(ANGL)=68.972 | | E(DIHE)=139.060 E(IMPR)=7.373 E(VDW )=109.600 E(ELEC)=80.561 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=14.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1170.866 E(kin)=5965.099 temperature=502.431 | | Etotal =-7135.965 grad(E)=36.029 E(BOND)=1911.315 E(ANGL)=1687.988 | | E(DIHE)=1416.483 E(IMPR)=122.943 E(VDW )=435.485 E(ELEC)=-12774.502 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=57.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1023.861 E(kin)=5975.479 temperature=503.305 | | Etotal =-6999.340 grad(E)=35.591 E(BOND)=1873.283 E(ANGL)=1725.463 | | E(DIHE)=1408.595 E(IMPR)=124.887 E(VDW )=350.745 E(ELEC)=-12566.918 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=73.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.186 E(kin)=47.958 temperature=4.039 | | Etotal =95.636 grad(E)=0.379 E(BOND)=46.145 E(ANGL)=37.062 | | E(DIHE)=12.964 E(IMPR)=3.175 E(VDW )=42.346 E(ELEC)=94.346 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=6.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-657.244 E(kin)=5984.100 temperature=504.031 | | Etotal =-6641.344 grad(E)=36.168 E(BOND)=1934.898 E(ANGL)=1713.086 | | E(DIHE)=1515.863 E(IMPR)=120.216 E(VDW )=399.982 E(ELEC)=-12395.233 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=59.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=343.650 E(kin)=53.543 temperature=4.510 | | Etotal =339.695 grad(E)=0.635 E(BOND)=75.268 E(ANGL)=60.876 | | E(DIHE)=136.752 E(IMPR)=7.107 E(VDW )=99.085 E(ELEC)=148.430 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=15.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1451.835 E(kin)=5945.311 temperature=500.764 | | Etotal =-7397.146 grad(E)=35.009 E(BOND)=1859.973 E(ANGL)=1722.272 | | E(DIHE)=1396.534 E(IMPR)=140.395 E(VDW )=568.083 E(ELEC)=-13189.286 | | E(HARM)=0.000 E(CDIH)=16.774 E(NCS )=0.000 E(NOE )=88.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1302.387 E(kin)=5969.041 temperature=502.763 | | Etotal =-7271.428 grad(E)=35.150 E(BOND)=1852.157 E(ANGL)=1730.211 | | E(DIHE)=1412.539 E(IMPR)=134.876 E(VDW )=525.391 E(ELEC)=-13012.391 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=72.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.199 E(kin)=43.460 temperature=3.661 | | Etotal =95.178 grad(E)=0.365 E(BOND)=44.296 E(ANGL)=39.935 | | E(DIHE)=13.755 E(IMPR)=6.759 E(VDW )=48.703 E(ELEC)=137.281 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-818.530 E(kin)=5980.335 temperature=503.714 | | Etotal =-6798.865 grad(E)=35.914 E(BOND)=1914.213 E(ANGL)=1717.367 | | E(DIHE)=1490.032 E(IMPR)=123.881 E(VDW )=431.334 E(ELEC)=-12549.523 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=62.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=410.001 E(kin)=51.622 temperature=4.348 | | Etotal =404.039 grad(E)=0.728 E(BOND)=77.609 E(ANGL)=56.861 | | E(DIHE)=126.786 E(IMPR)=9.466 E(VDW )=104.429 E(ELEC)=304.386 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=15.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1637.125 E(kin)=5927.151 temperature=499.235 | | Etotal =-7564.276 grad(E)=34.503 E(BOND)=1863.060 E(ANGL)=1709.093 | | E(DIHE)=1391.843 E(IMPR)=154.023 E(VDW )=490.428 E(ELEC)=-13251.673 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=69.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1565.071 E(kin)=5957.397 temperature=501.782 | | Etotal =-7522.467 grad(E)=34.703 E(BOND)=1813.280 E(ANGL)=1732.016 | | E(DIHE)=1382.810 E(IMPR)=147.577 E(VDW )=480.828 E(ELEC)=-13163.935 | | E(HARM)=0.000 E(CDIH)=15.884 E(NCS )=0.000 E(NOE )=69.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.321 E(kin)=41.479 temperature=3.494 | | Etotal =59.179 grad(E)=0.272 E(BOND)=44.897 E(ANGL)=31.830 | | E(DIHE)=8.734 E(IMPR)=3.607 E(VDW )=33.466 E(ELEC)=37.162 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=10.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-967.838 E(kin)=5975.748 temperature=503.328 | | Etotal =-6943.585 grad(E)=35.672 E(BOND)=1894.026 E(ANGL)=1720.297 | | E(DIHE)=1468.587 E(IMPR)=128.620 E(VDW )=441.233 E(ELEC)=-12672.405 | | E(HARM)=0.000 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=63.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=473.542 E(kin)=50.598 temperature=4.262 | | Etotal =463.761 grad(E)=0.821 E(BOND)=82.775 E(ANGL)=53.136 | | E(DIHE)=121.303 E(IMPR)=12.811 E(VDW )=96.645 E(ELEC)=367.148 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=14.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 410337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1662.201 E(kin)=5953.383 temperature=501.444 | | Etotal =-7615.584 grad(E)=34.697 E(BOND)=1902.018 E(ANGL)=1691.309 | | E(DIHE)=1400.989 E(IMPR)=145.139 E(VDW )=412.724 E(ELEC)=-13252.123 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1651.074 E(kin)=5940.716 temperature=500.377 | | Etotal =-7591.791 grad(E)=34.548 E(BOND)=1800.409 E(ANGL)=1722.616 | | E(DIHE)=1397.043 E(IMPR)=154.212 E(VDW )=451.451 E(ELEC)=-13194.361 | | E(HARM)=0.000 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=65.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.790 E(kin)=36.299 temperature=3.057 | | Etotal =41.307 grad(E)=0.106 E(BOND)=37.093 E(ANGL)=29.658 | | E(DIHE)=4.249 E(IMPR)=4.738 E(VDW )=48.557 E(ELEC)=57.688 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1081.711 E(kin)=5969.909 temperature=502.836 | | Etotal =-7051.620 grad(E)=35.484 E(BOND)=1878.423 E(ANGL)=1720.683 | | E(DIHE)=1456.663 E(IMPR)=132.885 E(VDW )=442.936 E(ELEC)=-12759.398 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=64.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=501.829 E(kin)=50.235 temperature=4.231 | | Etotal =487.719 grad(E)=0.859 E(BOND)=84.595 E(ANGL)=50.002 | | E(DIHE)=113.912 E(IMPR)=15.214 E(VDW )=90.504 E(ELEC)=388.232 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=13.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 417832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1733.229 E(kin)=5952.700 temperature=501.387 | | Etotal =-7685.929 grad(E)=34.550 E(BOND)=1849.275 E(ANGL)=1750.937 | | E(DIHE)=1410.719 E(IMPR)=174.349 E(VDW )=430.454 E(ELEC)=-13359.262 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=49.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.411 E(kin)=5944.956 temperature=500.734 | | Etotal =-7678.366 grad(E)=34.484 E(BOND)=1794.104 E(ANGL)=1720.430 | | E(DIHE)=1392.298 E(IMPR)=164.466 E(VDW )=445.124 E(ELEC)=-13269.874 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=62.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.078 E(kin)=36.536 temperature=3.077 | | Etotal =34.883 grad(E)=0.203 E(BOND)=40.139 E(ANGL)=41.267 | | E(DIHE)=8.507 E(IMPR)=6.879 E(VDW )=23.032 E(ELEC)=40.163 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=9.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1174.811 E(kin)=5966.344 temperature=502.536 | | Etotal =-7141.155 grad(E)=35.342 E(BOND)=1866.378 E(ANGL)=1720.647 | | E(DIHE)=1447.468 E(IMPR)=137.397 E(VDW )=443.248 E(ELEC)=-12832.323 | | E(HARM)=0.000 E(CDIH)=12.150 E(NCS )=0.000 E(NOE )=63.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=517.648 E(kin)=49.295 temperature=4.152 | | Etotal =502.157 grad(E)=0.873 E(BOND)=85.057 E(ANGL)=48.850 | | E(DIHE)=107.888 E(IMPR)=18.091 E(VDW )=84.245 E(ELEC)=401.661 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=12.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 425264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1902.296 E(kin)=5961.973 temperature=502.168 | | Etotal =-7864.269 grad(E)=34.509 E(BOND)=1805.160 E(ANGL)=1675.858 | | E(DIHE)=1354.772 E(IMPR)=158.027 E(VDW )=420.077 E(ELEC)=-13370.886 | | E(HARM)=0.000 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=75.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.865 E(kin)=5957.911 temperature=501.826 | | Etotal =-7796.776 grad(E)=34.437 E(BOND)=1789.395 E(ANGL)=1711.191 | | E(DIHE)=1379.260 E(IMPR)=163.523 E(VDW )=418.956 E(ELEC)=-13332.777 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=61.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.688 E(kin)=33.097 temperature=2.788 | | Etotal =42.593 grad(E)=0.301 E(BOND)=34.497 E(ANGL)=26.502 | | E(DIHE)=14.660 E(IMPR)=3.449 E(VDW )=12.723 E(ELEC)=28.820 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1257.817 E(kin)=5965.290 temperature=502.447 | | Etotal =-7223.108 grad(E)=35.228 E(BOND)=1856.755 E(ANGL)=1719.465 | | E(DIHE)=1438.942 E(IMPR)=140.663 E(VDW )=440.212 E(ELEC)=-12894.880 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=63.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=531.858 E(kin)=47.654 temperature=4.014 | | Etotal =517.573 grad(E)=0.876 E(BOND)=84.424 E(ANGL)=46.751 | | E(DIHE)=103.541 E(IMPR)=19.040 E(VDW )=79.340 E(ELEC)=410.685 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=12.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 431715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1955.486 E(kin)=5942.533 temperature=500.530 | | Etotal =-7898.019 grad(E)=34.048 E(BOND)=1773.897 E(ANGL)=1694.074 | | E(DIHE)=1357.786 E(IMPR)=150.250 E(VDW )=461.179 E(ELEC)=-13404.481 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=56.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.060 E(kin)=5941.173 temperature=500.416 | | Etotal =-7871.232 grad(E)=34.321 E(BOND)=1780.516 E(ANGL)=1687.097 | | E(DIHE)=1364.104 E(IMPR)=156.725 E(VDW )=447.247 E(ELEC)=-13377.302 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=58.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.537 E(kin)=41.832 temperature=3.523 | | Etotal =47.368 grad(E)=0.340 E(BOND)=38.326 E(ANGL)=33.625 | | E(DIHE)=8.065 E(IMPR)=6.398 E(VDW )=27.263 E(ELEC)=39.526 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1332.511 E(kin)=5962.610 temperature=502.221 | | Etotal =-7295.121 grad(E)=35.128 E(BOND)=1848.284 E(ANGL)=1715.869 | | E(DIHE)=1430.627 E(IMPR)=142.447 E(VDW )=440.994 E(ELEC)=-12948.482 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=63.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=544.195 E(kin)=47.650 temperature=4.013 | | Etotal =529.013 grad(E)=0.881 E(BOND)=84.099 E(ANGL)=46.603 | | E(DIHE)=100.448 E(IMPR)=18.769 E(VDW )=75.385 E(ELEC)=416.030 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=12.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1977.302 E(kin)=5932.415 temperature=499.678 | | Etotal =-7909.717 grad(E)=34.080 E(BOND)=1762.140 E(ANGL)=1648.677 | | E(DIHE)=1355.772 E(IMPR)=159.875 E(VDW )=374.775 E(ELEC)=-13279.884 | | E(HARM)=0.000 E(CDIH)=19.316 E(NCS )=0.000 E(NOE )=49.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.506 E(kin)=5939.414 temperature=500.268 | | Etotal =-7883.920 grad(E)=34.269 E(BOND)=1776.156 E(ANGL)=1679.679 | | E(DIHE)=1352.700 E(IMPR)=155.512 E(VDW )=405.064 E(ELEC)=-13326.795 | | E(HARM)=0.000 E(CDIH)=12.424 E(NCS )=0.000 E(NOE )=61.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.162 E(kin)=33.295 temperature=2.804 | | Etotal =37.748 grad(E)=0.335 E(BOND)=39.192 E(ANGL)=29.110 | | E(DIHE)=6.135 E(IMPR)=7.100 E(VDW )=36.058 E(ELEC)=31.510 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1393.711 E(kin)=5960.291 temperature=502.026 | | Etotal =-7354.001 grad(E)=35.042 E(BOND)=1841.071 E(ANGL)=1712.250 | | E(DIHE)=1422.834 E(IMPR)=143.754 E(VDW )=437.401 E(ELEC)=-12986.313 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=62.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=547.961 E(kin)=46.933 temperature=3.953 | | Etotal =532.178 grad(E)=0.881 E(BOND)=83.590 E(ANGL)=46.447 | | E(DIHE)=98.139 E(IMPR)=18.370 E(VDW )=73.217 E(ELEC)=410.796 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=12.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1997.423 E(kin)=5896.754 temperature=496.674 | | Etotal =-7894.178 grad(E)=34.125 E(BOND)=1789.794 E(ANGL)=1607.726 | | E(DIHE)=1371.500 E(IMPR)=154.657 E(VDW )=540.765 E(ELEC)=-13413.990 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=48.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.740 E(kin)=5936.440 temperature=500.017 | | Etotal =-7946.179 grad(E)=34.172 E(BOND)=1776.723 E(ANGL)=1688.728 | | E(DIHE)=1366.818 E(IMPR)=155.977 E(VDW )=466.978 E(ELEC)=-13468.523 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=55.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.428 E(kin)=45.677 temperature=3.847 | | Etotal =53.872 grad(E)=0.307 E(BOND)=44.942 E(ANGL)=44.435 | | E(DIHE)=9.212 E(IMPR)=4.664 E(VDW )=57.771 E(ELEC)=72.749 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=10.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1449.713 E(kin)=5958.122 temperature=501.843 | | Etotal =-7407.836 grad(E)=34.963 E(BOND)=1835.221 E(ANGL)=1710.111 | | E(DIHE)=1417.742 E(IMPR)=144.865 E(VDW )=440.089 E(ELEC)=-13030.151 | | E(HARM)=0.000 E(CDIH)=12.081 E(NCS )=0.000 E(NOE )=62.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=551.752 E(kin)=47.320 temperature=3.986 | | Etotal =535.455 grad(E)=0.881 E(BOND)=82.933 E(ANGL)=46.759 | | E(DIHE)=94.988 E(IMPR)=17.919 E(VDW )=72.451 E(ELEC)=416.065 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=12.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2069.291 E(kin)=5974.097 temperature=503.189 | | Etotal =-8043.388 grad(E)=34.105 E(BOND)=1712.684 E(ANGL)=1681.680 | | E(DIHE)=1338.661 E(IMPR)=163.624 E(VDW )=424.461 E(ELEC)=-13446.348 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=73.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.703 E(kin)=5947.913 temperature=500.984 | | Etotal =-7976.617 grad(E)=34.176 E(BOND)=1774.019 E(ANGL)=1661.025 | | E(DIHE)=1349.527 E(IMPR)=154.468 E(VDW )=444.191 E(ELEC)=-13429.929 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=55.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.784 E(kin)=41.482 temperature=3.494 | | Etotal =51.875 grad(E)=0.363 E(BOND)=51.114 E(ANGL)=41.188 | | E(DIHE)=7.988 E(IMPR)=6.434 E(VDW )=36.721 E(ELEC)=43.896 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=15.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1497.962 E(kin)=5957.272 temperature=501.772 | | Etotal =-7455.234 grad(E)=34.897 E(BOND)=1830.121 E(ANGL)=1706.021 | | E(DIHE)=1412.057 E(IMPR)=145.665 E(VDW )=440.431 E(ELEC)=-13063.466 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=61.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=552.054 E(kin)=46.946 temperature=3.954 | | Etotal =536.429 grad(E)=0.878 E(BOND)=82.514 E(ANGL)=48.266 | | E(DIHE)=92.906 E(IMPR)=17.459 E(VDW )=70.181 E(ELEC)=413.586 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=12.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1997.887 E(kin)=5908.128 temperature=497.632 | | Etotal =-7906.015 grad(E)=34.169 E(BOND)=1723.133 E(ANGL)=1645.829 | | E(DIHE)=1351.697 E(IMPR)=167.579 E(VDW )=366.191 E(ELEC)=-13236.234 | | E(HARM)=0.000 E(CDIH)=21.721 E(NCS )=0.000 E(NOE )=54.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.709 E(kin)=5925.423 temperature=499.089 | | Etotal =-7980.132 grad(E)=34.143 E(BOND)=1769.527 E(ANGL)=1669.371 | | E(DIHE)=1346.516 E(IMPR)=159.753 E(VDW )=404.159 E(ELEC)=-13400.089 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=57.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.090 E(kin)=40.541 temperature=3.415 | | Etotal =50.001 grad(E)=0.317 E(BOND)=44.400 E(ANGL)=36.678 | | E(DIHE)=6.436 E(IMPR)=4.702 E(VDW )=33.435 E(ELEC)=66.369 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1540.789 E(kin)=5954.822 temperature=501.565 | | Etotal =-7495.611 grad(E)=34.839 E(BOND)=1825.460 E(ANGL)=1703.202 | | E(DIHE)=1407.016 E(IMPR)=146.749 E(VDW )=437.641 E(ELEC)=-13089.360 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=61.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=550.794 E(kin)=47.253 temperature=3.980 | | Etotal =534.207 grad(E)=0.871 E(BOND)=81.836 E(ANGL)=48.470 | | E(DIHE)=90.971 E(IMPR)=17.239 E(VDW )=68.745 E(ELEC)=407.775 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=12.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2005.923 E(kin)=5983.296 temperature=503.964 | | Etotal =-7989.219 grad(E)=34.211 E(BOND)=1712.452 E(ANGL)=1749.076 | | E(DIHE)=1336.374 E(IMPR)=165.831 E(VDW )=315.168 E(ELEC)=-13329.943 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=49.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.188 E(kin)=5940.175 temperature=500.332 | | Etotal =-7938.362 grad(E)=34.255 E(BOND)=1781.043 E(ANGL)=1699.658 | | E(DIHE)=1334.577 E(IMPR)=161.693 E(VDW )=309.400 E(ELEC)=-13296.447 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=57.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.685 E(kin)=35.751 temperature=3.011 | | Etotal =35.846 grad(E)=0.201 E(BOND)=36.376 E(ANGL)=40.018 | | E(DIHE)=12.158 E(IMPR)=5.012 E(VDW )=17.908 E(ELEC)=43.520 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1573.460 E(kin)=5953.776 temperature=501.477 | | Etotal =-7527.236 grad(E)=34.797 E(BOND)=1822.287 E(ANGL)=1702.949 | | E(DIHE)=1401.841 E(IMPR)=147.816 E(VDW )=428.481 E(ELEC)=-13104.152 | | E(HARM)=0.000 E(CDIH)=12.547 E(NCS )=0.000 E(NOE )=60.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=543.688 E(kin)=46.679 temperature=3.932 | | Etotal =527.339 grad(E)=0.855 E(BOND)=80.276 E(ANGL)=47.924 | | E(DIHE)=89.684 E(IMPR)=17.104 E(VDW )=74.176 E(ELEC)=396.715 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=12.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2111.915 E(kin)=5861.356 temperature=493.693 | | Etotal =-7973.272 grad(E)=34.574 E(BOND)=1745.591 E(ANGL)=1770.356 | | E(DIHE)=1376.610 E(IMPR)=157.592 E(VDW )=328.256 E(ELEC)=-13428.563 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=62.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2087.355 E(kin)=5947.157 temperature=500.920 | | Etotal =-8034.511 grad(E)=34.149 E(BOND)=1769.045 E(ANGL)=1735.291 | | E(DIHE)=1354.809 E(IMPR)=166.578 E(VDW )=308.007 E(ELEC)=-13439.945 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=58.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.485 E(kin)=31.291 temperature=2.636 | | Etotal =44.072 grad(E)=0.237 E(BOND)=32.378 E(ANGL)=18.378 | | E(DIHE)=9.713 E(IMPR)=3.994 E(VDW )=25.073 E(ELEC)=37.883 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1607.720 E(kin)=5953.334 temperature=501.440 | | Etotal =-7561.054 grad(E)=34.754 E(BOND)=1818.738 E(ANGL)=1705.105 | | E(DIHE)=1398.706 E(IMPR)=149.067 E(VDW )=420.449 E(ELEC)=-13126.538 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=60.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=540.774 E(kin)=45.844 temperature=3.861 | | Etotal =525.060 grad(E)=0.844 E(BOND)=79.125 E(ANGL)=47.236 | | E(DIHE)=87.470 E(IMPR)=17.205 E(VDW )=77.976 E(ELEC)=392.432 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=11.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2200.760 E(kin)=5883.013 temperature=495.517 | | Etotal =-8083.773 grad(E)=34.663 E(BOND)=1760.113 E(ANGL)=1729.469 | | E(DIHE)=1371.143 E(IMPR)=149.255 E(VDW )=372.008 E(ELEC)=-13537.569 | | E(HARM)=0.000 E(CDIH)=16.074 E(NCS )=0.000 E(NOE )=55.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.261 E(kin)=5947.770 temperature=500.971 | | Etotal =-8109.031 grad(E)=34.104 E(BOND)=1756.674 E(ANGL)=1696.160 | | E(DIHE)=1358.236 E(IMPR)=155.567 E(VDW )=344.606 E(ELEC)=-13489.992 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=54.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.161 E(kin)=30.635 temperature=2.580 | | Etotal =45.714 grad(E)=0.281 E(BOND)=41.932 E(ANGL)=33.762 | | E(DIHE)=11.341 E(IMPR)=4.342 E(VDW )=38.951 E(ELEC)=44.522 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1642.316 E(kin)=5952.987 temperature=501.411 | | Etotal =-7595.303 grad(E)=34.713 E(BOND)=1814.859 E(ANGL)=1704.546 | | E(DIHE)=1396.177 E(IMPR)=149.473 E(VDW )=415.709 E(ELEC)=-13149.254 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=60.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=540.564 E(kin)=45.064 temperature=3.796 | | Etotal =525.531 grad(E)=0.835 E(BOND)=78.773 E(ANGL)=46.558 | | E(DIHE)=85.304 E(IMPR)=16.768 E(VDW )=78.308 E(ELEC)=390.181 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=11.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2176.296 E(kin)=5963.038 temperature=502.257 | | Etotal =-8139.334 grad(E)=33.903 E(BOND)=1735.392 E(ANGL)=1663.098 | | E(DIHE)=1374.799 E(IMPR)=155.646 E(VDW )=434.972 E(ELEC)=-13561.500 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=51.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.713 E(kin)=5934.433 temperature=499.848 | | Etotal =-8118.146 grad(E)=34.034 E(BOND)=1755.990 E(ANGL)=1679.579 | | E(DIHE)=1370.836 E(IMPR)=149.381 E(VDW )=387.547 E(ELEC)=-13523.765 | | E(HARM)=0.000 E(CDIH)=13.443 E(NCS )=0.000 E(NOE )=48.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.272 E(kin)=38.512 temperature=3.244 | | Etotal =44.669 grad(E)=0.356 E(BOND)=32.395 E(ANGL)=30.870 | | E(DIHE)=9.957 E(IMPR)=2.542 E(VDW )=17.538 E(ELEC)=37.995 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1674.163 E(kin)=5951.895 temperature=501.319 | | Etotal =-7626.058 grad(E)=34.673 E(BOND)=1811.396 E(ANGL)=1703.077 | | E(DIHE)=1394.686 E(IMPR)=149.468 E(VDW )=414.053 E(ELEC)=-13171.284 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=59.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=539.709 E(kin)=44.918 temperature=3.783 | | Etotal =524.584 grad(E)=0.830 E(BOND)=78.062 E(ANGL)=46.160 | | E(DIHE)=83.007 E(IMPR)=16.279 E(VDW )=76.377 E(ELEC)=388.762 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2222.996 E(kin)=5894.922 temperature=496.520 | | Etotal =-8117.917 grad(E)=34.213 E(BOND)=1749.533 E(ANGL)=1666.110 | | E(DIHE)=1375.329 E(IMPR)=132.085 E(VDW )=337.805 E(ELEC)=-13438.731 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=48.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.983 E(kin)=5940.467 temperature=500.356 | | Etotal =-8124.449 grad(E)=34.025 E(BOND)=1752.122 E(ANGL)=1678.060 | | E(DIHE)=1368.987 E(IMPR)=147.142 E(VDW )=382.127 E(ELEC)=-13519.022 | | E(HARM)=0.000 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=54.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.917 E(kin)=44.159 temperature=3.719 | | Etotal =53.595 grad(E)=0.384 E(BOND)=38.934 E(ANGL)=37.934 | | E(DIHE)=13.547 E(IMPR)=8.002 E(VDW )=47.603 E(ELEC)=47.380 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1702.486 E(kin)=5951.260 temperature=501.265 | | Etotal =-7653.747 grad(E)=34.637 E(BOND)=1808.103 E(ANGL)=1701.687 | | E(DIHE)=1393.258 E(IMPR)=149.339 E(VDW )=412.279 E(ELEC)=-13190.603 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=59.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=537.398 E(kin)=44.952 temperature=3.786 | | Etotal =522.583 grad(E)=0.825 E(BOND)=77.613 E(ANGL)=46.099 | | E(DIHE)=80.946 E(IMPR)=15.941 E(VDW )=75.424 E(ELEC)=386.276 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=11.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2242.570 E(kin)=6025.836 temperature=507.547 | | Etotal =-8268.406 grad(E)=33.282 E(BOND)=1697.695 E(ANGL)=1638.728 | | E(DIHE)=1354.116 E(IMPR)=138.544 E(VDW )=378.097 E(ELEC)=-13536.149 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=44.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.006 E(kin)=5941.120 temperature=500.411 | | Etotal =-8137.126 grad(E)=34.002 E(BOND)=1754.685 E(ANGL)=1681.760 | | E(DIHE)=1379.316 E(IMPR)=155.539 E(VDW )=383.112 E(ELEC)=-13563.462 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=58.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.086 E(kin)=42.085 temperature=3.545 | | Etotal =51.953 grad(E)=0.392 E(BOND)=41.456 E(ANGL)=28.081 | | E(DIHE)=8.561 E(IMPR)=7.613 E(VDW )=30.786 E(ELEC)=52.134 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1728.461 E(kin)=5950.727 temperature=501.220 | | Etotal =-7679.188 grad(E)=34.604 E(BOND)=1805.292 E(ANGL)=1700.638 | | E(DIHE)=1392.524 E(IMPR)=149.665 E(VDW )=410.744 E(ELEC)=-13210.227 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=59.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=534.581 E(kin)=44.863 temperature=3.779 | | Etotal =520.108 grad(E)=0.820 E(BOND)=77.068 E(ANGL)=45.548 | | E(DIHE)=78.873 E(IMPR)=15.676 E(VDW )=74.038 E(ELEC)=385.267 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=11.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2134.280 E(kin)=5910.581 temperature=497.839 | | Etotal =-8044.861 grad(E)=34.674 E(BOND)=1800.818 E(ANGL)=1695.495 | | E(DIHE)=1346.434 E(IMPR)=150.666 E(VDW )=329.468 E(ELEC)=-13430.711 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=56.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.812 E(kin)=5922.227 temperature=498.820 | | Etotal =-8128.039 grad(E)=34.042 E(BOND)=1751.582 E(ANGL)=1701.205 | | E(DIHE)=1340.749 E(IMPR)=151.451 E(VDW )=356.070 E(ELEC)=-13494.028 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=51.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.685 E(kin)=37.778 temperature=3.182 | | Etotal =47.581 grad(E)=0.302 E(BOND)=35.537 E(ANGL)=21.929 | | E(DIHE)=7.664 E(IMPR)=7.137 E(VDW )=16.697 E(ELEC)=39.937 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1752.329 E(kin)=5949.302 temperature=501.100 | | Etotal =-7701.630 grad(E)=34.576 E(BOND)=1802.606 E(ANGL)=1700.667 | | E(DIHE)=1389.936 E(IMPR)=149.754 E(VDW )=408.010 E(ELEC)=-13224.417 | | E(HARM)=0.000 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=59.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=531.366 E(kin)=44.967 temperature=3.787 | | Etotal =516.400 grad(E)=0.812 E(BOND)=76.437 E(ANGL)=44.665 | | E(DIHE)=77.718 E(IMPR)=15.367 E(VDW )=73.236 E(ELEC)=380.677 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=11.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2150.303 E(kin)=5883.615 temperature=495.568 | | Etotal =-8033.918 grad(E)=34.478 E(BOND)=1795.644 E(ANGL)=1692.416 | | E(DIHE)=1334.262 E(IMPR)=135.485 E(VDW )=310.864 E(ELEC)=-13370.674 | | E(HARM)=0.000 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=57.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.697 E(kin)=5937.645 temperature=500.119 | | Etotal =-8107.342 grad(E)=34.099 E(BOND)=1755.108 E(ANGL)=1691.058 | | E(DIHE)=1344.804 E(IMPR)=147.386 E(VDW )=283.079 E(ELEC)=-13394.272 | | E(HARM)=0.000 E(CDIH)=11.824 E(NCS )=0.000 E(NOE )=53.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.494 E(kin)=40.089 temperature=3.377 | | Etotal =41.915 grad(E)=0.246 E(BOND)=40.162 E(ANGL)=29.519 | | E(DIHE)=10.874 E(IMPR)=9.340 E(VDW )=19.704 E(ELEC)=34.785 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1772.203 E(kin)=5948.747 temperature=501.054 | | Etotal =-7720.950 grad(E)=34.553 E(BOND)=1800.344 E(ANGL)=1700.209 | | E(DIHE)=1387.787 E(IMPR)=149.642 E(VDW )=402.061 E(ELEC)=-13232.505 | | E(HARM)=0.000 E(CDIH)=12.687 E(NCS )=0.000 E(NOE )=58.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=526.146 E(kin)=44.815 temperature=3.775 | | Etotal =511.390 grad(E)=0.801 E(BOND)=75.786 E(ANGL)=44.109 | | E(DIHE)=76.488 E(IMPR)=15.143 E(VDW )=76.383 E(ELEC)=373.337 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=11.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2173.494 E(kin)=5930.402 temperature=499.509 | | Etotal =-8103.896 grad(E)=34.072 E(BOND)=1766.496 E(ANGL)=1681.398 | | E(DIHE)=1326.540 E(IMPR)=148.375 E(VDW )=259.702 E(ELEC)=-13350.623 | | E(HARM)=0.000 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=51.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.320 E(kin)=5939.110 temperature=500.242 | | Etotal =-8068.430 grad(E)=34.161 E(BOND)=1763.782 E(ANGL)=1688.479 | | E(DIHE)=1337.473 E(IMPR)=143.561 E(VDW )=311.480 E(ELEC)=-13381.934 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=57.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.568 E(kin)=42.073 temperature=3.544 | | Etotal =48.259 grad(E)=0.194 E(BOND)=37.063 E(ANGL)=27.168 | | E(DIHE)=10.920 E(IMPR)=4.492 E(VDW )=18.265 E(ELEC)=42.714 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1788.436 E(kin)=5948.309 temperature=501.017 | | Etotal =-7736.744 grad(E)=34.535 E(BOND)=1798.682 E(ANGL)=1699.676 | | E(DIHE)=1385.500 E(IMPR)=149.365 E(VDW )=397.944 E(ELEC)=-13239.297 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=58.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=519.439 E(kin)=44.739 temperature=3.768 | | Etotal =504.952 grad(E)=0.788 E(BOND)=74.853 E(ANGL)=43.551 | | E(DIHE)=75.497 E(IMPR)=14.879 E(VDW )=77.074 E(ELEC)=366.192 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=10.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2190.787 E(kin)=5831.041 temperature=491.140 | | Etotal =-8021.828 grad(E)=34.653 E(BOND)=1815.404 E(ANGL)=1772.154 | | E(DIHE)=1344.385 E(IMPR)=158.399 E(VDW )=295.273 E(ELEC)=-13471.423 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=52.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.914 E(kin)=5937.239 temperature=500.084 | | Etotal =-8112.153 grad(E)=34.141 E(BOND)=1758.697 E(ANGL)=1692.175 | | E(DIHE)=1324.194 E(IMPR)=154.835 E(VDW )=303.434 E(ELEC)=-13414.608 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=57.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.801 E(kin)=39.741 temperature=3.347 | | Etotal =46.295 grad(E)=0.246 E(BOND)=34.524 E(ANGL)=27.433 | | E(DIHE)=13.479 E(IMPR)=4.325 E(VDW )=42.284 E(ELEC)=78.391 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=5.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1805.239 E(kin)=5947.827 temperature=500.976 | | Etotal =-7753.067 grad(E)=34.518 E(BOND)=1796.944 E(ANGL)=1699.350 | | E(DIHE)=1382.834 E(IMPR)=149.603 E(VDW )=393.835 E(ELEC)=-13246.920 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=58.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=514.134 E(kin)=44.591 temperature=3.756 | | Etotal =499.845 grad(E)=0.776 E(BOND)=74.011 E(ANGL)=43.003 | | E(DIHE)=74.941 E(IMPR)=14.623 E(VDW )=78.302 E(ELEC)=360.294 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=10.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2107.160 E(kin)=5978.006 temperature=503.518 | | Etotal =-8085.166 grad(E)=34.335 E(BOND)=1771.845 E(ANGL)=1675.708 | | E(DIHE)=1324.683 E(IMPR)=140.295 E(VDW )=312.802 E(ELEC)=-13390.156 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=69.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.352 E(kin)=5929.401 temperature=499.424 | | Etotal =-8069.752 grad(E)=34.186 E(BOND)=1760.690 E(ANGL)=1723.642 | | E(DIHE)=1344.531 E(IMPR)=155.421 E(VDW )=281.696 E(ELEC)=-13408.428 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=61.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.510 E(kin)=39.982 temperature=3.368 | | Etotal =47.556 grad(E)=0.357 E(BOND)=35.414 E(ANGL)=39.544 | | E(DIHE)=6.606 E(IMPR)=5.681 E(VDW )=22.107 E(ELEC)=36.937 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=9.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1819.202 E(kin)=5947.059 temperature=500.912 | | Etotal =-7766.262 grad(E)=34.504 E(BOND)=1795.433 E(ANGL)=1700.362 | | E(DIHE)=1381.238 E(IMPR)=149.845 E(VDW )=389.162 E(ELEC)=-13253.649 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=58.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=507.782 E(kin)=44.561 temperature=3.753 | | Etotal =493.491 grad(E)=0.766 E(BOND)=73.172 E(ANGL)=43.139 | | E(DIHE)=73.774 E(IMPR)=14.409 E(VDW )=79.989 E(ELEC)=354.262 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=10.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2178.599 E(kin)=5855.757 temperature=493.221 | | Etotal =-8034.356 grad(E)=34.389 E(BOND)=1786.248 E(ANGL)=1693.708 | | E(DIHE)=1320.274 E(IMPR)=134.810 E(VDW )=222.772 E(ELEC)=-13267.854 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=66.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.081 E(kin)=5942.237 temperature=500.505 | | Etotal =-8131.318 grad(E)=34.090 E(BOND)=1748.361 E(ANGL)=1662.761 | | E(DIHE)=1330.300 E(IMPR)=139.364 E(VDW )=261.432 E(ELEC)=-13345.573 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=62.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.761 E(kin)=43.665 temperature=3.678 | | Etotal =47.816 grad(E)=0.309 E(BOND)=36.168 E(ANGL)=30.051 | | E(DIHE)=6.512 E(IMPR)=3.374 E(VDW )=51.315 E(ELEC)=69.046 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=9.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1833.997 E(kin)=5946.867 temperature=500.895 | | Etotal =-7780.864 grad(E)=34.488 E(BOND)=1793.550 E(ANGL)=1698.858 | | E(DIHE)=1379.201 E(IMPR)=149.426 E(VDW )=384.053 E(ELEC)=-13257.326 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=58.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=502.823 E(kin)=44.535 temperature=3.751 | | Etotal =488.878 grad(E)=0.758 E(BOND)=72.645 E(ANGL)=43.324 | | E(DIHE)=72.981 E(IMPR)=14.282 E(VDW )=82.911 E(ELEC)=347.845 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=10.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2073.338 E(kin)=5882.275 temperature=495.455 | | Etotal =-7955.613 grad(E)=34.526 E(BOND)=1839.163 E(ANGL)=1688.989 | | E(DIHE)=1350.747 E(IMPR)=144.039 E(VDW )=227.614 E(ELEC)=-13275.237 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=53.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2049.183 E(kin)=5924.111 temperature=498.979 | | Etotal =-7973.294 grad(E)=34.249 E(BOND)=1760.791 E(ANGL)=1715.771 | | E(DIHE)=1327.548 E(IMPR)=148.387 E(VDW )=233.952 E(ELEC)=-13223.580 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=51.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.940 E(kin)=52.054 temperature=4.384 | | Etotal =59.650 grad(E)=0.232 E(BOND)=39.313 E(ANGL)=35.272 | | E(DIHE)=13.260 E(IMPR)=7.995 E(VDW )=39.574 E(ELEC)=28.622 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1842.274 E(kin)=5945.991 temperature=500.822 | | Etotal =-7788.265 grad(E)=34.479 E(BOND)=1792.290 E(ANGL)=1699.508 | | E(DIHE)=1377.214 E(IMPR)=149.386 E(VDW )=378.280 E(ELEC)=-13256.028 | | E(HARM)=0.000 E(CDIH)=12.391 E(NCS )=0.000 E(NOE )=58.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=494.918 E(kin)=45.061 temperature=3.795 | | Etotal =480.952 grad(E)=0.746 E(BOND)=71.927 E(ANGL)=43.164 | | E(DIHE)=72.297 E(IMPR)=14.094 E(VDW )=86.621 E(ELEC)=341.198 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=10.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2109.831 E(kin)=5950.245 temperature=501.180 | | Etotal =-8060.076 grad(E)=34.257 E(BOND)=1764.015 E(ANGL)=1717.309 | | E(DIHE)=1341.092 E(IMPR)=154.872 E(VDW )=286.146 E(ELEC)=-13390.099 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=58.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.469 E(kin)=5941.890 temperature=500.476 | | Etotal =-7998.359 grad(E)=34.242 E(BOND)=1761.016 E(ANGL)=1719.679 | | E(DIHE)=1352.894 E(IMPR)=155.287 E(VDW )=287.526 E(ELEC)=-13340.366 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=54.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.101 E(kin)=41.034 temperature=3.456 | | Etotal =54.420 grad(E)=0.224 E(BOND)=33.834 E(ANGL)=29.919 | | E(DIHE)=7.829 E(IMPR)=4.095 E(VDW )=13.934 E(ELEC)=56.189 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=9.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1850.207 E(kin)=5945.839 temperature=500.809 | | Etotal =-7796.046 grad(E)=34.470 E(BOND)=1791.132 E(ANGL)=1700.256 | | E(DIHE)=1376.313 E(IMPR)=149.605 E(VDW )=374.918 E(ELEC)=-13259.152 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=58.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=487.395 E(kin)=44.925 temperature=3.784 | | Etotal =473.742 grad(E)=0.734 E(BOND)=71.128 E(ANGL)=42.916 | | E(DIHE)=71.110 E(IMPR)=13.898 E(VDW )=86.754 E(ELEC)=335.373 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=10.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2129.211 E(kin)=5864.332 temperature=493.944 | | Etotal =-7993.543 grad(E)=34.444 E(BOND)=1782.219 E(ANGL)=1747.767 | | E(DIHE)=1339.639 E(IMPR)=139.588 E(VDW )=186.510 E(ELEC)=-13263.673 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.640 E(kin)=5936.154 temperature=499.993 | | Etotal =-8081.793 grad(E)=34.162 E(BOND)=1754.216 E(ANGL)=1711.141 | | E(DIHE)=1344.842 E(IMPR)=144.110 E(VDW )=191.276 E(ELEC)=-13298.362 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=58.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.567 E(kin)=46.669 temperature=3.931 | | Etotal =50.081 grad(E)=0.234 E(BOND)=32.626 E(ANGL)=39.213 | | E(DIHE)=7.886 E(IMPR)=3.418 E(VDW )=28.577 E(ELEC)=36.827 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=8.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1860.758 E(kin)=5945.494 temperature=500.780 | | Etotal =-7806.252 grad(E)=34.459 E(BOND)=1789.814 E(ANGL)=1700.644 | | E(DIHE)=1375.189 E(IMPR)=149.409 E(VDW )=368.360 E(ELEC)=-13260.552 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=58.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=481.770 E(kin)=45.024 temperature=3.792 | | Etotal =468.314 grad(E)=0.725 E(BOND)=70.452 E(ANGL)=42.837 | | E(DIHE)=70.088 E(IMPR)=13.700 E(VDW )=91.914 E(ELEC)=329.484 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=10.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2028.053 E(kin)=6048.032 temperature=509.416 | | Etotal =-8076.085 grad(E)=34.053 E(BOND)=1706.766 E(ANGL)=1702.963 | | E(DIHE)=1331.340 E(IMPR)=153.647 E(VDW )=216.184 E(ELEC)=-13243.026 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=47.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2089.975 E(kin)=5928.630 temperature=499.359 | | Etotal =-8018.604 grad(E)=34.309 E(BOND)=1771.199 E(ANGL)=1693.659 | | E(DIHE)=1348.623 E(IMPR)=148.887 E(VDW )=171.727 E(ELEC)=-13218.543 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=52.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.962 E(kin)=48.642 temperature=4.097 | | Etotal =70.776 grad(E)=0.301 E(BOND)=40.021 E(ANGL)=19.807 | | E(DIHE)=9.853 E(IMPR)=5.340 E(VDW )=34.499 E(ELEC)=38.164 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=9.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1868.662 E(kin)=5944.912 temperature=500.731 | | Etotal =-7813.574 grad(E)=34.454 E(BOND)=1789.172 E(ANGL)=1700.403 | | E(DIHE)=1374.273 E(IMPR)=149.391 E(VDW )=361.579 E(ELEC)=-13259.104 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=58.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=475.340 E(kin)=45.258 temperature=3.812 | | Etotal =461.984 grad(E)=0.715 E(BOND)=69.707 E(ANGL)=42.272 | | E(DIHE)=69.064 E(IMPR)=13.499 E(VDW )=97.391 E(ELEC)=323.922 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=10.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2168.881 E(kin)=5940.670 temperature=500.373 | | Etotal =-8109.551 grad(E)=34.237 E(BOND)=1755.868 E(ANGL)=1632.081 | | E(DIHE)=1314.415 E(IMPR)=155.623 E(VDW )=261.254 E(ELEC)=-13322.381 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=75.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.632 E(kin)=5951.158 temperature=501.257 | | Etotal =-8057.790 grad(E)=34.331 E(BOND)=1776.265 E(ANGL)=1673.082 | | E(DIHE)=1316.825 E(IMPR)=151.981 E(VDW )=260.783 E(ELEC)=-13311.405 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=62.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.040 E(kin)=45.375 temperature=3.822 | | Etotal =61.634 grad(E)=0.293 E(BOND)=33.795 E(ANGL)=40.748 | | E(DIHE)=9.762 E(IMPR)=4.340 E(VDW )=23.469 E(ELEC)=38.541 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=11.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1876.595 E(kin)=5945.120 temperature=500.748 | | Etotal =-7821.715 grad(E)=34.450 E(BOND)=1788.741 E(ANGL)=1699.493 | | E(DIHE)=1372.358 E(IMPR)=149.477 E(VDW )=358.220 E(ELEC)=-13260.847 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=58.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=469.374 E(kin)=45.276 temperature=3.814 | | Etotal =456.469 grad(E)=0.705 E(BOND)=68.852 E(ANGL)=42.506 | | E(DIHE)=68.704 E(IMPR)=13.304 E(VDW )=97.543 E(ELEC)=318.693 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2001.927 E(kin)=6010.267 temperature=506.236 | | Etotal =-8012.194 grad(E)=33.949 E(BOND)=1706.457 E(ANGL)=1682.521 | | E(DIHE)=1320.703 E(IMPR)=153.460 E(VDW )=202.657 E(ELEC)=-13143.146 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=58.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.089 E(kin)=5916.532 temperature=498.340 | | Etotal =-8024.621 grad(E)=34.349 E(BOND)=1770.379 E(ANGL)=1683.291 | | E(DIHE)=1321.237 E(IMPR)=158.683 E(VDW )=237.865 E(ELEC)=-13264.241 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=56.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.589 E(kin)=32.292 temperature=2.720 | | Etotal =72.118 grad(E)=0.303 E(BOND)=30.916 E(ANGL)=43.513 | | E(DIHE)=7.496 E(IMPR)=2.008 E(VDW )=15.956 E(ELEC)=44.184 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1884.062 E(kin)=5944.198 temperature=500.671 | | Etotal =-7828.260 grad(E)=34.446 E(BOND)=1788.149 E(ANGL)=1698.970 | | E(DIHE)=1370.709 E(IMPR)=149.774 E(VDW )=354.337 E(ELEC)=-13260.956 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=58.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=463.673 E(kin)=45.199 temperature=3.807 | | Etotal =450.661 grad(E)=0.696 E(BOND)=68.037 E(ANGL)=42.635 | | E(DIHE)=68.201 E(IMPR)=13.193 E(VDW )=98.327 E(ELEC)=313.612 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=10.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2006.485 E(kin)=6002.516 temperature=505.583 | | Etotal =-8009.001 grad(E)=34.235 E(BOND)=1770.069 E(ANGL)=1679.926 | | E(DIHE)=1342.995 E(IMPR)=157.538 E(VDW )=271.462 E(ELEC)=-13293.811 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=56.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2010.520 E(kin)=5937.782 temperature=500.130 | | Etotal =-7948.302 grad(E)=34.430 E(BOND)=1782.963 E(ANGL)=1691.677 | | E(DIHE)=1345.205 E(IMPR)=152.349 E(VDW )=244.546 E(ELEC)=-13232.446 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=55.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.131 E(kin)=33.746 temperature=2.842 | | Etotal =34.697 grad(E)=0.132 E(BOND)=30.657 E(ANGL)=20.673 | | E(DIHE)=13.413 E(IMPR)=6.669 E(VDW )=23.946 E(ELEC)=43.368 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1888.014 E(kin)=5943.998 temperature=500.654 | | Etotal =-7832.011 grad(E)=34.446 E(BOND)=1787.987 E(ANGL)=1698.742 | | E(DIHE)=1369.912 E(IMPR)=149.854 E(VDW )=350.906 E(ELEC)=-13260.065 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=58.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=456.912 E(kin)=44.899 temperature=3.782 | | Etotal =444.097 grad(E)=0.686 E(BOND)=67.190 E(ANGL)=42.141 | | E(DIHE)=67.316 E(IMPR)=13.046 E(VDW )=98.736 E(ELEC)=308.808 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=10.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2010.142 E(kin)=5948.007 temperature=500.991 | | Etotal =-7958.149 grad(E)=34.155 E(BOND)=1789.471 E(ANGL)=1604.292 | | E(DIHE)=1342.313 E(IMPR)=143.501 E(VDW )=282.204 E(ELEC)=-13199.791 | | E(HARM)=0.000 E(CDIH)=17.628 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.852 E(kin)=5934.281 temperature=499.835 | | Etotal =-7983.133 grad(E)=34.406 E(BOND)=1785.735 E(ANGL)=1685.240 | | E(DIHE)=1359.066 E(IMPR)=151.182 E(VDW )=285.058 E(ELEC)=-13325.433 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=62.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.831 E(kin)=41.046 temperature=3.457 | | Etotal =43.334 grad(E)=0.259 E(BOND)=32.671 E(ANGL)=30.814 | | E(DIHE)=14.441 E(IMPR)=7.526 E(VDW )=25.327 E(ELEC)=51.943 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=12.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1892.888 E(kin)=5943.703 temperature=500.629 | | Etotal =-7836.591 grad(E)=34.445 E(BOND)=1787.919 E(ANGL)=1698.333 | | E(DIHE)=1369.583 E(IMPR)=149.895 E(VDW )=348.911 E(ELEC)=-13262.046 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=58.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=450.792 E(kin)=44.818 temperature=3.775 | | Etotal =438.148 grad(E)=0.677 E(BOND)=66.409 E(ANGL)=41.907 | | E(DIHE)=66.361 E(IMPR)=12.916 E(VDW )=97.981 E(ELEC)=304.434 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=10.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1942.159 E(kin)=5907.975 temperature=497.620 | | Etotal =-7850.135 grad(E)=34.853 E(BOND)=1818.836 E(ANGL)=1699.973 | | E(DIHE)=1348.714 E(IMPR)=152.705 E(VDW )=146.029 E(ELEC)=-13092.803 | | E(HARM)=0.000 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=62.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.519 E(kin)=5928.745 temperature=499.369 | | Etotal =-7896.264 grad(E)=34.573 E(BOND)=1795.318 E(ANGL)=1678.026 | | E(DIHE)=1337.641 E(IMPR)=157.099 E(VDW )=187.263 E(ELEC)=-13122.528 | | E(HARM)=0.000 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=58.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.052 E(kin)=40.032 temperature=3.372 | | Etotal =42.839 grad(E)=0.309 E(BOND)=32.819 E(ANGL)=29.281 | | E(DIHE)=11.065 E(IMPR)=4.316 E(VDW )=43.843 E(ELEC)=61.579 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1895.083 E(kin)=5943.263 temperature=500.592 | | Etotal =-7838.346 grad(E)=34.448 E(BOND)=1788.136 E(ANGL)=1697.736 | | E(DIHE)=1368.644 E(IMPR)=150.107 E(VDW )=344.156 E(ELEC)=-13257.943 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=58.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=444.310 E(kin)=44.756 temperature=3.770 | | Etotal =431.837 grad(E)=0.669 E(BOND)=65.679 E(ANGL)=41.732 | | E(DIHE)=65.628 E(IMPR)=12.804 E(VDW )=100.600 E(ELEC)=301.033 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=10.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2014.132 E(kin)=5856.724 temperature=493.303 | | Etotal =-7870.856 grad(E)=35.154 E(BOND)=1837.160 E(ANGL)=1721.717 | | E(DIHE)=1344.319 E(IMPR)=151.367 E(VDW )=263.135 E(ELEC)=-13262.879 | | E(HARM)=0.000 E(CDIH)=22.425 E(NCS )=0.000 E(NOE )=51.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.599 E(kin)=5944.357 temperature=500.684 | | Etotal =-7951.956 grad(E)=34.555 E(BOND)=1804.433 E(ANGL)=1694.508 | | E(DIHE)=1343.834 E(IMPR)=155.668 E(VDW )=178.699 E(ELEC)=-13205.910 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=63.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.964 E(kin)=40.351 temperature=3.399 | | Etotal =51.877 grad(E)=0.360 E(BOND)=33.847 E(ANGL)=25.982 | | E(DIHE)=6.546 E(IMPR)=4.544 E(VDW )=48.491 E(ELEC)=53.821 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1898.298 E(kin)=5943.294 temperature=500.594 | | Etotal =-7841.592 grad(E)=34.451 E(BOND)=1788.602 E(ANGL)=1697.643 | | E(DIHE)=1367.935 E(IMPR)=150.265 E(VDW )=339.429 E(ELEC)=-13256.456 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=58.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=438.375 E(kin)=44.637 temperature=3.760 | | Etotal =426.134 grad(E)=0.662 E(BOND)=65.043 E(ANGL)=41.369 | | E(DIHE)=64.825 E(IMPR)=12.677 E(VDW )=103.239 E(ELEC)=296.968 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=10.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2091.539 E(kin)=5969.143 temperature=502.772 | | Etotal =-8060.683 grad(E)=34.562 E(BOND)=1775.730 E(ANGL)=1691.229 | | E(DIHE)=1295.999 E(IMPR)=156.790 E(VDW )=339.494 E(ELEC)=-13384.397 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=55.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2023.780 E(kin)=5948.465 temperature=501.030 | | Etotal =-7972.245 grad(E)=34.497 E(BOND)=1799.138 E(ANGL)=1711.224 | | E(DIHE)=1330.862 E(IMPR)=154.624 E(VDW )=275.199 E(ELEC)=-13314.021 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=57.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.816 E(kin)=34.932 temperature=2.942 | | Etotal =52.680 grad(E)=0.350 E(BOND)=23.700 E(ANGL)=40.982 | | E(DIHE)=18.908 E(IMPR)=3.388 E(VDW )=37.969 E(ELEC)=57.362 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1901.783 E(kin)=5943.438 temperature=500.607 | | Etotal =-7845.221 grad(E)=34.453 E(BOND)=1788.895 E(ANGL)=1698.021 | | E(DIHE)=1366.905 E(IMPR)=150.386 E(VDW )=337.645 E(ELEC)=-13258.055 | | E(HARM)=0.000 E(CDIH)=12.419 E(NCS )=0.000 E(NOE )=58.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=432.764 E(kin)=44.404 temperature=3.740 | | Etotal =420.814 grad(E)=0.656 E(BOND)=64.278 E(ANGL)=41.418 | | E(DIHE)=64.285 E(IMPR)=12.533 E(VDW )=102.536 E(ELEC)=293.123 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=10.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2055.261 E(kin)=5982.863 temperature=503.927 | | Etotal =-8038.124 grad(E)=34.496 E(BOND)=1790.833 E(ANGL)=1700.255 | | E(DIHE)=1324.403 E(IMPR)=145.320 E(VDW )=225.689 E(ELEC)=-13305.849 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=65.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.725 E(kin)=5932.380 temperature=499.675 | | Etotal =-8053.105 grad(E)=34.385 E(BOND)=1791.325 E(ANGL)=1699.007 | | E(DIHE)=1314.475 E(IMPR)=155.986 E(VDW )=293.968 E(ELEC)=-13383.424 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=61.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.929 E(kin)=62.269 temperature=5.245 | | Etotal =88.169 grad(E)=0.467 E(BOND)=33.995 E(ANGL)=43.914 | | E(DIHE)=9.784 E(IMPR)=5.047 E(VDW )=43.257 E(ELEC)=78.176 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1907.701 E(kin)=5943.139 temperature=500.581 | | Etotal =-7850.840 grad(E)=34.451 E(BOND)=1788.960 E(ANGL)=1698.047 | | E(DIHE)=1365.488 E(IMPR)=150.538 E(VDW )=336.464 E(ELEC)=-13261.444 | | E(HARM)=0.000 E(CDIH)=12.453 E(NCS )=0.000 E(NOE )=58.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=428.482 E(kin)=45.016 temperature=3.792 | | Etotal =416.707 grad(E)=0.652 E(BOND)=63.650 E(ANGL)=41.488 | | E(DIHE)=63.998 E(IMPR)=12.423 E(VDW )=101.638 E(ELEC)=290.133 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=10.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2069.644 E(kin)=6004.070 temperature=505.714 | | Etotal =-8073.714 grad(E)=34.415 E(BOND)=1800.705 E(ANGL)=1737.830 | | E(DIHE)=1330.026 E(IMPR)=158.535 E(VDW )=236.260 E(ELEC)=-13416.093 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=72.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.262 E(kin)=5938.006 temperature=500.149 | | Etotal =-8002.268 grad(E)=34.514 E(BOND)=1788.769 E(ANGL)=1703.822 | | E(DIHE)=1338.211 E(IMPR)=157.697 E(VDW )=215.089 E(ELEC)=-13288.737 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=70.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.882 E(kin)=37.920 temperature=3.194 | | Etotal =38.777 grad(E)=0.191 E(BOND)=30.170 E(ANGL)=38.029 | | E(DIHE)=7.187 E(IMPR)=7.623 E(VDW )=19.530 E(ELEC)=40.854 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1911.821 E(kin)=5943.004 temperature=500.570 | | Etotal =-7854.825 grad(E)=34.453 E(BOND)=1788.955 E(ANGL)=1698.199 | | E(DIHE)=1364.770 E(IMPR)=150.726 E(VDW )=333.270 E(ELEC)=-13262.162 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=58.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=423.559 E(kin)=44.851 temperature=3.778 | | Etotal =411.949 grad(E)=0.644 E(BOND)=62.998 E(ANGL)=41.411 | | E(DIHE)=63.312 E(IMPR)=12.374 E(VDW )=102.205 E(ELEC)=286.400 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=10.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2131.596 E(kin)=5945.737 temperature=500.800 | | Etotal =-8077.333 grad(E)=33.846 E(BOND)=1773.501 E(ANGL)=1676.780 | | E(DIHE)=1325.622 E(IMPR)=163.693 E(VDW )=252.273 E(ELEC)=-13348.100 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=75.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.354 E(kin)=5941.112 temperature=500.411 | | Etotal =-8079.466 grad(E)=34.489 E(BOND)=1796.092 E(ANGL)=1703.823 | | E(DIHE)=1326.737 E(IMPR)=152.334 E(VDW )=268.731 E(ELEC)=-13397.935 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=58.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.230 E(kin)=40.026 temperature=3.371 | | Etotal =39.008 grad(E)=0.335 E(BOND)=30.459 E(ANGL)=37.870 | | E(DIHE)=7.952 E(IMPR)=7.574 E(VDW )=14.181 E(ELEC)=28.964 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1917.629 E(kin)=5942.956 temperature=500.566 | | Etotal =-7860.585 grad(E)=34.454 E(BOND)=1789.138 E(ANGL)=1698.344 | | E(DIHE)=1363.795 E(IMPR)=150.767 E(VDW )=331.615 E(ELEC)=-13265.643 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=58.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=419.637 E(kin)=44.735 temperature=3.768 | | Etotal =408.229 grad(E)=0.638 E(BOND)=62.386 E(ANGL)=41.334 | | E(DIHE)=62.797 E(IMPR)=12.277 E(VDW )=101.426 E(ELEC)=283.556 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=10.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2113.565 E(kin)=5977.542 temperature=503.479 | | Etotal =-8091.106 grad(E)=34.212 E(BOND)=1797.691 E(ANGL)=1626.132 | | E(DIHE)=1345.153 E(IMPR)=156.011 E(VDW )=311.160 E(ELEC)=-13383.742 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=39.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.396 E(kin)=5935.652 temperature=499.951 | | Etotal =-8042.048 grad(E)=34.604 E(BOND)=1803.076 E(ANGL)=1685.872 | | E(DIHE)=1345.506 E(IMPR)=156.170 E(VDW )=275.479 E(ELEC)=-13375.812 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=56.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.023 E(kin)=33.805 temperature=2.847 | | Etotal =36.751 grad(E)=0.325 E(BOND)=28.944 E(ANGL)=24.923 | | E(DIHE)=7.234 E(IMPR)=6.557 E(VDW )=19.086 E(ELEC)=48.811 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=11.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1922.348 E(kin)=5942.773 temperature=500.551 | | Etotal =-7865.121 grad(E)=34.457 E(BOND)=1789.487 E(ANGL)=1698.032 | | E(DIHE)=1363.338 E(IMPR)=150.902 E(VDW )=330.212 E(ELEC)=-13268.397 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=58.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=415.413 E(kin)=44.509 temperature=3.749 | | Etotal =404.130 grad(E)=0.632 E(BOND)=61.809 E(ANGL)=41.050 | | E(DIHE)=62.083 E(IMPR)=12.196 E(VDW )=100.578 E(ELEC)=280.623 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=10.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 3983 SELRPN: 0 atoms have been selected out of 3983 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.07556 -0.02422 -0.04689 ang. mom. [amu A/ps] : 66665.92444-147515.16359 -20081.36064 kin. ener. [Kcal/mol] : 2.02164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10350 exclusions, 3543 interactions(1-4) and 6807 GB exclusions NBONDS: found 476463 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1213.374 E(kin)=5906.626 temperature=497.506 | | Etotal =-7120.000 grad(E)=33.721 E(BOND)=1762.083 E(ANGL)=1673.673 | | E(DIHE)=2241.921 E(IMPR)=218.415 E(VDW )=311.160 E(ELEC)=-13383.742 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=39.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1171.190 E(kin)=5889.713 temperature=496.081 | | Etotal =-7060.903 grad(E)=35.123 E(BOND)=1937.622 E(ANGL)=1668.521 | | E(DIHE)=2112.593 E(IMPR)=201.355 E(VDW )=304.309 E(ELEC)=-13372.786 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=73.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1161.672 E(kin)=5933.231 temperature=499.747 | | Etotal =-7094.904 grad(E)=35.222 E(BOND)=1873.385 E(ANGL)=1734.950 | | E(DIHE)=2133.096 E(IMPR)=202.775 E(VDW )=245.763 E(ELEC)=-13354.722 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=57.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.437 E(kin)=80.559 temperature=6.785 | | Etotal =87.672 grad(E)=0.769 E(BOND)=52.473 E(ANGL)=55.615 | | E(DIHE)=40.398 E(IMPR)=6.098 E(VDW )=33.886 E(ELEC)=38.386 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=7.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1215.897 E(kin)=5929.917 temperature=499.468 | | Etotal =-7145.814 grad(E)=35.231 E(BOND)=1877.621 E(ANGL)=1709.478 | | E(DIHE)=2069.803 E(IMPR)=186.142 E(VDW )=235.026 E(ELEC)=-13300.067 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=65.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1186.987 E(kin)=5943.290 temperature=500.594 | | Etotal =-7130.276 grad(E)=35.202 E(BOND)=1871.518 E(ANGL)=1713.906 | | E(DIHE)=2076.395 E(IMPR)=188.997 E(VDW )=264.927 E(ELEC)=-13326.638 | | E(HARM)=0.000 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=68.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.620 E(kin)=62.345 temperature=5.251 | | Etotal =67.817 grad(E)=0.666 E(BOND)=51.773 E(ANGL)=57.756 | | E(DIHE)=14.081 E(IMPR)=6.657 E(VDW )=21.964 E(ELEC)=44.834 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1174.329 E(kin)=5938.261 temperature=500.170 | | Etotal =-7112.590 grad(E)=35.212 E(BOND)=1872.452 E(ANGL)=1724.428 | | E(DIHE)=2104.746 E(IMPR)=195.886 E(VDW )=255.345 E(ELEC)=-13340.680 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=63.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=33.212 E(kin)=72.205 temperature=6.082 | | Etotal =80.346 grad(E)=0.720 E(BOND)=52.132 E(ANGL)=57.664 | | E(DIHE)=41.460 E(IMPR)=9.392 E(VDW )=30.119 E(ELEC)=44.034 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=9.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1186.850 E(kin)=5865.764 temperature=494.064 | | Etotal =-7052.614 grad(E)=36.023 E(BOND)=1919.843 E(ANGL)=1726.074 | | E(DIHE)=2066.315 E(IMPR)=186.818 E(VDW )=228.507 E(ELEC)=-13242.866 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=49.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1160.127 E(kin)=5933.099 temperature=499.736 | | Etotal =-7093.226 grad(E)=35.233 E(BOND)=1861.720 E(ANGL)=1689.906 | | E(DIHE)=2081.549 E(IMPR)=191.829 E(VDW )=206.703 E(ELEC)=-13198.990 | | E(HARM)=0.000 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=61.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.455 E(kin)=75.058 temperature=6.322 | | Etotal =85.674 grad(E)=0.738 E(BOND)=48.506 E(ANGL)=50.752 | | E(DIHE)=14.036 E(IMPR)=3.672 E(VDW )=14.575 E(ELEC)=56.425 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1169.595 E(kin)=5936.540 temperature=500.026 | | Etotal =-7106.135 grad(E)=35.219 E(BOND)=1868.874 E(ANGL)=1712.921 | | E(DIHE)=2097.013 E(IMPR)=194.534 E(VDW )=239.131 E(ELEC)=-13293.450 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=62.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=38.326 E(kin)=73.209 temperature=6.166 | | Etotal =82.666 grad(E)=0.726 E(BOND)=51.203 E(ANGL)=57.794 | | E(DIHE)=36.485 E(IMPR)=8.183 E(VDW )=34.661 E(ELEC)=82.555 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1152.116 E(kin)=5938.487 temperature=500.190 | | Etotal =-7090.604 grad(E)=35.712 E(BOND)=1877.568 E(ANGL)=1777.201 | | E(DIHE)=2054.870 E(IMPR)=182.201 E(VDW )=221.504 E(ELEC)=-13274.292 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=55.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1183.572 E(kin)=5933.867 temperature=499.800 | | Etotal =-7117.440 grad(E)=35.251 E(BOND)=1868.224 E(ANGL)=1704.984 | | E(DIHE)=2055.851 E(IMPR)=185.220 E(VDW )=234.100 E(ELEC)=-13245.777 | | E(HARM)=0.000 E(CDIH)=16.441 E(NCS )=0.000 E(NOE )=63.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.688 E(kin)=54.690 temperature=4.606 | | Etotal =59.932 grad(E)=0.552 E(BOND)=43.684 E(ANGL)=50.039 | | E(DIHE)=17.488 E(IMPR)=5.457 E(VDW )=9.355 E(ELEC)=36.273 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=11.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1173.089 E(kin)=5935.872 temperature=499.969 | | Etotal =-7108.961 grad(E)=35.227 E(BOND)=1868.712 E(ANGL)=1710.937 | | E(DIHE)=2086.723 E(IMPR)=192.205 E(VDW )=237.873 E(ELEC)=-13281.532 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=62.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=35.439 E(kin)=69.056 temperature=5.816 | | Etotal =77.764 grad(E)=0.687 E(BOND)=49.431 E(ANGL)=56.062 | | E(DIHE)=37.317 E(IMPR)=8.598 E(VDW )=30.457 E(ELEC)=76.593 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.02552 -0.00326 -0.02246 ang. mom. [amu A/ps] :-107476.35766-163968.35478 39900.78150 kin. ener. [Kcal/mol] : 0.27763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1337.101 E(kin)=5669.456 temperature=477.529 | | Etotal =-7006.557 grad(E)=35.204 E(BOND)=1839.392 E(ANGL)=1826.543 | | E(DIHE)=2054.870 E(IMPR)=255.081 E(VDW )=221.504 E(ELEC)=-13274.292 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=55.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1671.065 E(kin)=5591.852 temperature=470.993 | | Etotal =-7262.917 grad(E)=34.999 E(BOND)=1844.834 E(ANGL)=1666.807 | | E(DIHE)=2049.384 E(IMPR)=206.467 E(VDW )=293.752 E(ELEC)=-13375.875 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=45.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1606.972 E(kin)=5679.061 temperature=478.339 | | Etotal =-7286.033 grad(E)=34.826 E(BOND)=1809.382 E(ANGL)=1653.451 | | E(DIHE)=2036.370 E(IMPR)=220.272 E(VDW )=246.570 E(ELEC)=-13320.564 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=53.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.524 E(kin)=66.267 temperature=5.582 | | Etotal =117.714 grad(E)=0.263 E(BOND)=60.082 E(ANGL)=54.847 | | E(DIHE)=12.899 E(IMPR)=16.695 E(VDW )=21.122 E(ELEC)=57.849 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1786.027 E(kin)=5657.053 temperature=476.485 | | Etotal =-7443.080 grad(E)=34.458 E(BOND)=1802.578 E(ANGL)=1673.211 | | E(DIHE)=2051.871 E(IMPR)=223.261 E(VDW )=339.316 E(ELEC)=-13616.406 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=64.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.005 E(kin)=5654.900 temperature=476.303 | | Etotal =-7363.905 grad(E)=34.661 E(BOND)=1787.432 E(ANGL)=1635.021 | | E(DIHE)=2061.637 E(IMPR)=217.480 E(VDW )=289.541 E(ELEC)=-13425.458 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=57.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.436 E(kin)=38.649 temperature=3.255 | | Etotal =56.039 grad(E)=0.314 E(BOND)=46.485 E(ANGL)=17.825 | | E(DIHE)=13.085 E(IMPR)=4.274 E(VDW )=32.712 E(ELEC)=70.899 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1657.989 E(kin)=5666.981 temperature=477.321 | | Etotal =-7324.969 grad(E)=34.744 E(BOND)=1798.407 E(ANGL)=1644.236 | | E(DIHE)=2049.004 E(IMPR)=218.876 E(VDW )=268.055 E(ELEC)=-13373.011 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=55.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.017 E(kin)=55.574 temperature=4.681 | | Etotal =100.072 grad(E)=0.301 E(BOND)=54.825 E(ANGL)=41.808 | | E(DIHE)=18.122 E(IMPR)=12.265 E(VDW )=34.925 E(ELEC)=83.290 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1868.100 E(kin)=5603.594 temperature=471.982 | | Etotal =-7471.693 grad(E)=34.429 E(BOND)=1792.089 E(ANGL)=1653.556 | | E(DIHE)=2093.585 E(IMPR)=235.545 E(VDW )=199.038 E(ELEC)=-13502.818 | | E(HARM)=0.000 E(CDIH)=11.124 E(NCS )=0.000 E(NOE )=46.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1862.582 E(kin)=5648.155 temperature=475.735 | | Etotal =-7510.737 grad(E)=34.409 E(BOND)=1777.677 E(ANGL)=1636.065 | | E(DIHE)=2068.460 E(IMPR)=214.137 E(VDW )=250.585 E(ELEC)=-13521.562 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=51.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.685 E(kin)=27.667 temperature=2.330 | | Etotal =33.419 grad(E)=0.218 E(BOND)=41.039 E(ANGL)=21.955 | | E(DIHE)=15.737 E(IMPR)=8.523 E(VDW )=50.800 E(ELEC)=43.057 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=8.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1726.187 E(kin)=5660.705 temperature=476.792 | | Etotal =-7386.892 grad(E)=34.632 E(BOND)=1791.497 E(ANGL)=1641.512 | | E(DIHE)=2055.489 E(IMPR)=217.296 E(VDW )=262.232 E(ELEC)=-13422.528 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=54.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.450 E(kin)=48.917 temperature=4.120 | | Etotal =121.315 grad(E)=0.318 E(BOND)=51.582 E(ANGL)=36.617 | | E(DIHE)=19.637 E(IMPR)=11.380 E(VDW )=41.728 E(ELEC)=100.731 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1738.761 E(kin)=5632.745 temperature=474.437 | | Etotal =-7371.506 grad(E)=34.709 E(BOND)=1851.926 E(ANGL)=1619.222 | | E(DIHE)=2050.305 E(IMPR)=208.440 E(VDW )=274.244 E(ELEC)=-13449.429 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=60.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.988 E(kin)=5624.646 temperature=473.755 | | Etotal =-7453.633 grad(E)=34.449 E(BOND)=1773.038 E(ANGL)=1642.951 | | E(DIHE)=2062.084 E(IMPR)=222.769 E(VDW )=247.353 E(ELEC)=-13471.803 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=59.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.180 E(kin)=34.836 temperature=2.934 | | Etotal =51.123 grad(E)=0.186 E(BOND)=38.137 E(ANGL)=32.668 | | E(DIHE)=9.999 E(IMPR)=9.875 E(VDW )=21.949 E(ELEC)=38.480 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1751.887 E(kin)=5651.690 temperature=476.033 | | Etotal =-7403.577 grad(E)=34.586 E(BOND)=1786.882 E(ANGL)=1641.872 | | E(DIHE)=2057.138 E(IMPR)=218.665 E(VDW )=258.512 E(ELEC)=-13434.847 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=55.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.311 E(kin)=48.393 temperature=4.076 | | Etotal =111.923 grad(E)=0.301 E(BOND)=49.225 E(ANGL)=35.676 | | E(DIHE)=17.954 E(IMPR)=11.275 E(VDW )=38.313 E(ELEC)=91.845 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.00556 -0.01190 -0.01623 ang. mom. [amu A/ps] :-246500.45096 -72477.52667-110529.27460 kin. ener. [Kcal/mol] : 0.10371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1940.669 E(kin)=5337.984 temperature=449.610 | | Etotal =-7278.653 grad(E)=34.258 E(BOND)=1816.099 E(ANGL)=1664.526 | | E(DIHE)=2050.305 E(IMPR)=291.816 E(VDW )=274.244 E(ELEC)=-13449.429 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=60.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2379.833 E(kin)=5347.533 temperature=450.414 | | Etotal =-7727.366 grad(E)=33.793 E(BOND)=1760.082 E(ANGL)=1519.375 | | E(DIHE)=2083.659 E(IMPR)=254.594 E(VDW )=235.136 E(ELEC)=-13635.283 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=46.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.706 E(kin)=5397.422 temperature=454.617 | | Etotal =-7621.128 grad(E)=33.837 E(BOND)=1738.182 E(ANGL)=1581.765 | | E(DIHE)=2051.160 E(IMPR)=260.106 E(VDW )=245.144 E(ELEC)=-13565.823 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=58.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.627 E(kin)=55.089 temperature=4.640 | | Etotal =137.722 grad(E)=0.312 E(BOND)=48.004 E(ANGL)=42.120 | | E(DIHE)=12.457 E(IMPR)=12.770 E(VDW )=32.822 E(ELEC)=67.710 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2476.904 E(kin)=5347.669 temperature=450.426 | | Etotal =-7824.573 grad(E)=33.438 E(BOND)=1741.201 E(ANGL)=1505.152 | | E(DIHE)=2052.974 E(IMPR)=230.293 E(VDW )=282.127 E(ELEC)=-13704.023 | | E(HARM)=0.000 E(CDIH)=11.272 E(NCS )=0.000 E(NOE )=56.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.280 E(kin)=5354.009 temperature=450.960 | | Etotal =-7803.289 grad(E)=33.480 E(BOND)=1711.414 E(ANGL)=1518.520 | | E(DIHE)=2050.644 E(IMPR)=239.540 E(VDW )=218.689 E(ELEC)=-13609.803 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=56.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.879 E(kin)=36.857 temperature=3.104 | | Etotal =45.077 grad(E)=0.312 E(BOND)=33.431 E(ANGL)=27.434 | | E(DIHE)=12.483 E(IMPR)=11.131 E(VDW )=27.206 E(ELEC)=34.250 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2336.493 E(kin)=5375.716 temperature=452.788 | | Etotal =-7712.209 grad(E)=33.658 E(BOND)=1724.798 E(ANGL)=1550.143 | | E(DIHE)=2050.902 E(IMPR)=249.823 E(VDW )=231.916 E(ELEC)=-13587.813 | | E(HARM)=0.000 E(CDIH)=10.640 E(NCS )=0.000 E(NOE )=57.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.496 E(kin)=51.651 temperature=4.350 | | Etotal =137.096 grad(E)=0.359 E(BOND)=43.476 E(ANGL)=47.575 | | E(DIHE)=12.473 E(IMPR)=15.787 E(VDW )=32.920 E(ELEC)=57.987 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2493.354 E(kin)=5335.591 temperature=449.409 | | Etotal =-7828.945 grad(E)=33.267 E(BOND)=1715.997 E(ANGL)=1534.818 | | E(DIHE)=2044.517 E(IMPR)=238.493 E(VDW )=311.844 E(ELEC)=-13746.542 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=65.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.464 E(kin)=5344.436 temperature=450.154 | | Etotal =-7811.900 grad(E)=33.420 E(BOND)=1711.784 E(ANGL)=1514.604 | | E(DIHE)=2047.656 E(IMPR)=236.955 E(VDW )=306.641 E(ELEC)=-13706.145 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=63.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.063 E(kin)=36.286 temperature=3.056 | | Etotal =41.171 grad(E)=0.351 E(BOND)=44.344 E(ANGL)=28.236 | | E(DIHE)=12.300 E(IMPR)=13.600 E(VDW )=15.012 E(ELEC)=33.019 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=7.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2380.150 E(kin)=5365.289 temperature=451.910 | | Etotal =-7745.439 grad(E)=33.579 E(BOND)=1720.460 E(ANGL)=1538.297 | | E(DIHE)=2049.820 E(IMPR)=245.533 E(VDW )=256.825 E(ELEC)=-13627.257 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=59.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.542 E(kin)=49.344 temperature=4.156 | | Etotal =123.708 grad(E)=0.374 E(BOND)=44.195 E(ANGL)=45.336 | | E(DIHE)=12.509 E(IMPR)=16.267 E(VDW )=45.149 E(ELEC)=75.609 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=7.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2578.797 E(kin)=5384.087 temperature=453.493 | | Etotal =-7962.883 grad(E)=32.775 E(BOND)=1639.498 E(ANGL)=1468.637 | | E(DIHE)=2064.699 E(IMPR)=228.576 E(VDW )=319.547 E(ELEC)=-13740.036 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=43.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.647 E(kin)=5352.979 temperature=450.873 | | Etotal =-7874.626 grad(E)=33.393 E(BOND)=1707.319 E(ANGL)=1509.351 | | E(DIHE)=2036.020 E(IMPR)=235.296 E(VDW )=331.444 E(ELEC)=-13756.336 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=50.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.780 E(kin)=51.044 temperature=4.299 | | Etotal =61.479 grad(E)=0.420 E(BOND)=49.021 E(ANGL)=33.260 | | E(DIHE)=11.899 E(IMPR)=10.689 E(VDW )=33.514 E(ELEC)=37.623 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2415.524 E(kin)=5362.212 temperature=451.651 | | Etotal =-7777.736 grad(E)=33.533 E(BOND)=1717.175 E(ANGL)=1531.060 | | E(DIHE)=2046.370 E(IMPR)=242.974 E(VDW )=275.479 E(ELEC)=-13659.527 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=57.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.448 E(kin)=50.059 temperature=4.216 | | Etotal =124.707 grad(E)=0.394 E(BOND)=45.804 E(ANGL)=44.442 | | E(DIHE)=13.728 E(IMPR)=15.706 E(VDW )=53.419 E(ELEC)=88.122 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.09576 -0.06843 -0.01567 ang. mom. [amu A/ps] :-103338.68082 59411.58010 16085.05544 kin. ener. [Kcal/mol] : 3.35528 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2927.913 E(kin)=4929.983 temperature=415.245 | | Etotal =-7857.896 grad(E)=32.441 E(BOND)=1609.131 E(ANGL)=1512.561 | | E(DIHE)=2064.699 E(IMPR)=320.007 E(VDW )=319.547 E(ELEC)=-13740.036 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=43.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3051.463 E(kin)=5022.940 temperature=423.074 | | Etotal =-8074.403 grad(E)=32.253 E(BOND)=1608.228 E(ANGL)=1495.706 | | E(DIHE)=2043.952 E(IMPR)=259.358 E(VDW )=401.261 E(ELEC)=-13948.501 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=54.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2980.289 E(kin)=5063.501 temperature=426.491 | | Etotal =-8043.790 grad(E)=32.077 E(BOND)=1637.277 E(ANGL)=1441.627 | | E(DIHE)=2054.217 E(IMPR)=267.410 E(VDW )=342.188 E(ELEC)=-13852.287 | | E(HARM)=0.000 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=55.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.285 E(kin)=54.221 temperature=4.567 | | Etotal =73.670 grad(E)=0.392 E(BOND)=39.878 E(ANGL)=32.166 | | E(DIHE)=7.591 E(IMPR)=18.949 E(VDW )=36.634 E(ELEC)=59.085 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3015.420 E(kin)=5052.483 temperature=425.563 | | Etotal =-8067.903 grad(E)=31.881 E(BOND)=1638.672 E(ANGL)=1453.245 | | E(DIHE)=2034.206 E(IMPR)=238.187 E(VDW )=273.429 E(ELEC)=-13761.560 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=49.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3076.173 E(kin)=5040.641 temperature=424.565 | | Etotal =-8116.815 grad(E)=31.892 E(BOND)=1629.954 E(ANGL)=1431.255 | | E(DIHE)=2047.175 E(IMPR)=239.077 E(VDW )=317.527 E(ELEC)=-13849.506 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=58.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.785 E(kin)=40.719 temperature=3.430 | | Etotal =49.607 grad(E)=0.291 E(BOND)=37.250 E(ANGL)=31.941 | | E(DIHE)=9.282 E(IMPR)=8.803 E(VDW )=26.185 E(ELEC)=66.681 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3028.231 E(kin)=5052.071 temperature=425.528 | | Etotal =-8080.302 grad(E)=31.985 E(BOND)=1633.615 E(ANGL)=1436.441 | | E(DIHE)=2050.696 E(IMPR)=253.244 E(VDW )=329.857 E(ELEC)=-13850.897 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=57.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=63.677 E(kin)=49.291 temperature=4.152 | | Etotal =72.645 grad(E)=0.357 E(BOND)=38.760 E(ANGL)=32.470 | | E(DIHE)=9.181 E(IMPR)=20.468 E(VDW )=34.145 E(ELEC)=63.013 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=6.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3078.434 E(kin)=5088.690 temperature=428.612 | | Etotal =-8167.124 grad(E)=31.784 E(BOND)=1625.279 E(ANGL)=1437.372 | | E(DIHE)=2051.175 E(IMPR)=232.047 E(VDW )=251.962 E(ELEC)=-13818.528 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=49.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3063.053 E(kin)=5055.243 temperature=425.795 | | Etotal =-8118.295 grad(E)=31.936 E(BOND)=1631.668 E(ANGL)=1431.090 | | E(DIHE)=2040.532 E(IMPR)=236.915 E(VDW )=247.047 E(ELEC)=-13766.826 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=52.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.881 E(kin)=38.679 temperature=3.258 | | Etotal =36.903 grad(E)=0.252 E(BOND)=30.751 E(ANGL)=28.705 | | E(DIHE)=14.372 E(IMPR)=8.552 E(VDW )=14.158 E(ELEC)=28.132 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3039.838 E(kin)=5053.128 temperature=425.617 | | Etotal =-8092.967 grad(E)=31.969 E(BOND)=1632.966 E(ANGL)=1434.657 | | E(DIHE)=2047.308 E(IMPR)=247.801 E(VDW )=302.254 E(ELEC)=-13822.873 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=55.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=55.717 E(kin)=46.050 temperature=3.879 | | Etotal =65.520 grad(E)=0.327 E(BOND)=36.299 E(ANGL)=31.367 | | E(DIHE)=12.166 E(IMPR)=19.051 E(VDW )=48.662 E(ELEC)=66.944 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3045.014 E(kin)=4975.482 temperature=419.077 | | Etotal =-8020.495 grad(E)=32.336 E(BOND)=1656.375 E(ANGL)=1476.313 | | E(DIHE)=2024.573 E(IMPR)=260.989 E(VDW )=227.828 E(ELEC)=-13731.827 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=53.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3109.944 E(kin)=5039.546 temperature=424.473 | | Etotal =-8149.489 grad(E)=31.857 E(BOND)=1622.714 E(ANGL)=1419.024 | | E(DIHE)=2033.870 E(IMPR)=241.503 E(VDW )=272.263 E(ELEC)=-13805.664 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=57.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.019 E(kin)=35.140 temperature=2.960 | | Etotal =46.537 grad(E)=0.197 E(BOND)=26.978 E(ANGL)=29.621 | | E(DIHE)=8.542 E(IMPR)=11.749 E(VDW )=35.380 E(ELEC)=43.133 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=8.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3057.365 E(kin)=5049.733 temperature=425.331 | | Etotal =-8107.097 grad(E)=31.941 E(BOND)=1630.403 E(ANGL)=1430.749 | | E(DIHE)=2043.949 E(IMPR)=246.226 E(VDW )=294.756 E(ELEC)=-13818.571 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=56.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=58.258 E(kin)=43.975 temperature=3.704 | | Etotal =66.031 grad(E)=0.304 E(BOND)=34.494 E(ANGL)=31.672 | | E(DIHE)=12.771 E(IMPR)=17.724 E(VDW )=47.514 E(ELEC)=62.304 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=6.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.01695 0.02138 0.01385 ang. mom. [amu A/ps] : -89661.71471 5425.37209 -78930.98970 kin. ener. [Kcal/mol] : 0.22277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3077.305 E(kin)=4825.371 temperature=406.434 | | Etotal =-7902.676 grad(E)=32.077 E(BOND)=1626.462 E(ANGL)=1519.650 | | E(DIHE)=2024.573 E(IMPR)=365.385 E(VDW )=227.828 E(ELEC)=-13731.827 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=53.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3616.440 E(kin)=4748.301 temperature=399.942 | | Etotal =-8364.741 grad(E)=31.018 E(BOND)=1538.656 E(ANGL)=1384.386 | | E(DIHE)=2052.422 E(IMPR)=247.351 E(VDW )=300.865 E(ELEC)=-13953.993 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=53.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3407.289 E(kin)=4813.445 temperature=405.429 | | Etotal =-8220.734 grad(E)=31.533 E(BOND)=1596.597 E(ANGL)=1412.648 | | E(DIHE)=2048.116 E(IMPR)=263.942 E(VDW )=297.761 E(ELEC)=-13901.328 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=51.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.448 E(kin)=42.707 temperature=3.597 | | Etotal =140.454 grad(E)=0.307 E(BOND)=40.075 E(ANGL)=35.724 | | E(DIHE)=8.399 E(IMPR)=30.933 E(VDW )=25.160 E(ELEC)=89.466 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3589.948 E(kin)=4709.697 temperature=396.691 | | Etotal =-8299.646 grad(E)=31.388 E(BOND)=1586.843 E(ANGL)=1396.554 | | E(DIHE)=2047.172 E(IMPR)=248.653 E(VDW )=306.966 E(ELEC)=-13949.034 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=54.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3630.867 E(kin)=4745.118 temperature=399.674 | | Etotal =-8375.985 grad(E)=31.144 E(BOND)=1562.579 E(ANGL)=1358.168 | | E(DIHE)=2034.004 E(IMPR)=261.121 E(VDW )=281.074 E(ELEC)=-13942.458 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=59.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.176 E(kin)=34.355 temperature=2.894 | | Etotal =39.518 grad(E)=0.167 E(BOND)=33.669 E(ANGL)=23.756 | | E(DIHE)=13.500 E(IMPR)=9.296 E(VDW )=16.587 E(ELEC)=18.984 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3519.078 E(kin)=4779.281 temperature=402.551 | | Etotal =-8298.360 grad(E)=31.338 E(BOND)=1579.588 E(ANGL)=1385.408 | | E(DIHE)=2041.060 E(IMPR)=262.532 E(VDW )=289.417 E(ELEC)=-13921.893 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=55.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.364 E(kin)=51.665 temperature=4.352 | | Etotal =129.113 grad(E)=0.314 E(BOND)=40.732 E(ANGL)=40.771 | | E(DIHE)=13.274 E(IMPR)=22.883 E(VDW )=22.884 E(ELEC)=67.862 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3653.073 E(kin)=4746.755 temperature=399.812 | | Etotal =-8399.828 grad(E)=31.022 E(BOND)=1553.891 E(ANGL)=1346.603 | | E(DIHE)=2052.783 E(IMPR)=250.646 E(VDW )=338.848 E(ELEC)=-14013.676 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=62.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3635.102 E(kin)=4757.511 temperature=400.718 | | Etotal =-8392.613 grad(E)=31.079 E(BOND)=1558.199 E(ANGL)=1353.692 | | E(DIHE)=2057.834 E(IMPR)=260.853 E(VDW )=308.808 E(ELEC)=-13995.358 | | E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=52.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.259 E(kin)=26.234 temperature=2.210 | | Etotal =27.252 grad(E)=0.160 E(BOND)=28.347 E(ANGL)=22.589 | | E(DIHE)=8.904 E(IMPR)=10.513 E(VDW )=38.435 E(ELEC)=47.557 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3557.753 E(kin)=4772.025 temperature=401.940 | | Etotal =-8329.778 grad(E)=31.252 E(BOND)=1572.458 E(ANGL)=1374.836 | | E(DIHE)=2046.651 E(IMPR)=261.972 E(VDW )=295.881 E(ELEC)=-13946.382 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=54.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.232 E(kin)=45.981 temperature=3.873 | | Etotal =115.478 grad(E)=0.299 E(BOND)=38.414 E(ANGL)=38.753 | | E(DIHE)=14.367 E(IMPR)=19.661 E(VDW )=30.416 E(ELEC)=70.876 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3738.136 E(kin)=4768.395 temperature=401.635 | | Etotal =-8506.531 grad(E)=30.955 E(BOND)=1544.304 E(ANGL)=1355.077 | | E(DIHE)=2046.526 E(IMPR)=241.317 E(VDW )=406.641 E(ELEC)=-14164.230 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=57.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.127 E(kin)=4760.208 temperature=400.945 | | Etotal =-8459.334 grad(E)=31.016 E(BOND)=1554.089 E(ANGL)=1351.773 | | E(DIHE)=2050.660 E(IMPR)=253.008 E(VDW )=343.014 E(ELEC)=-14077.902 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=55.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.317 E(kin)=30.203 temperature=2.544 | | Etotal =44.126 grad(E)=0.182 E(BOND)=25.643 E(ANGL)=24.077 | | E(DIHE)=6.683 E(IMPR)=10.567 E(VDW )=23.302 E(ELEC)=61.422 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3593.096 E(kin)=4769.070 temperature=401.691 | | Etotal =-8362.167 grad(E)=31.193 E(BOND)=1567.866 E(ANGL)=1369.070 | | E(DIHE)=2047.653 E(IMPR)=259.731 E(VDW )=307.664 E(ELEC)=-13979.262 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=54.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.513 E(kin)=42.894 temperature=3.613 | | Etotal =116.770 grad(E)=0.293 E(BOND)=36.529 E(ANGL)=37.027 | | E(DIHE)=12.999 E(IMPR)=18.245 E(VDW )=35.300 E(ELEC)=89.185 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.11110 0.00899 -0.03558 ang. mom. [amu A/ps] : 45673.61741 120436.24638-119284.72973 kin. ener. [Kcal/mol] : 3.25800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3871.269 E(kin)=4524.086 temperature=381.057 | | Etotal =-8395.356 grad(E)=30.783 E(BOND)=1516.642 E(ANGL)=1397.387 | | E(DIHE)=2046.526 E(IMPR)=337.844 E(VDW )=406.641 E(ELEC)=-14164.230 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=57.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4303.696 E(kin)=4481.046 temperature=377.432 | | Etotal =-8784.743 grad(E)=29.872 E(BOND)=1491.411 E(ANGL)=1302.448 | | E(DIHE)=2048.982 E(IMPR)=248.451 E(VDW )=414.095 E(ELEC)=-14347.348 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=47.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4134.985 E(kin)=4504.288 temperature=379.389 | | Etotal =-8639.273 grad(E)=30.393 E(BOND)=1508.793 E(ANGL)=1324.838 | | E(DIHE)=2051.634 E(IMPR)=268.234 E(VDW )=379.024 E(ELEC)=-14236.838 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=55.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.676 E(kin)=36.004 temperature=3.033 | | Etotal =120.781 grad(E)=0.297 E(BOND)=33.219 E(ANGL)=45.849 | | E(DIHE)=6.252 E(IMPR)=24.300 E(VDW )=25.223 E(ELEC)=66.847 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4443.426 E(kin)=4394.135 temperature=370.111 | | Etotal =-8837.561 grad(E)=30.221 E(BOND)=1494.888 E(ANGL)=1304.027 | | E(DIHE)=2052.406 E(IMPR)=237.111 E(VDW )=382.386 E(ELEC)=-14383.772 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=64.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4390.925 E(kin)=4467.743 temperature=376.311 | | Etotal =-8858.668 grad(E)=29.960 E(BOND)=1483.211 E(ANGL)=1286.503 | | E(DIHE)=2057.964 E(IMPR)=247.403 E(VDW )=340.075 E(ELEC)=-14337.053 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=54.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.153 E(kin)=37.030 temperature=3.119 | | Etotal =46.511 grad(E)=0.305 E(BOND)=27.613 E(ANGL)=24.670 | | E(DIHE)=5.724 E(IMPR)=9.836 E(VDW )=28.921 E(ELEC)=30.464 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4262.955 E(kin)=4486.016 temperature=377.850 | | Etotal =-8748.971 grad(E)=30.176 E(BOND)=1496.002 E(ANGL)=1305.670 | | E(DIHE)=2054.799 E(IMPR)=257.818 E(VDW )=359.550 E(ELEC)=-14286.946 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=54.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.982 E(kin)=40.837 temperature=3.440 | | Etotal =142.861 grad(E)=0.371 E(BOND)=33.115 E(ANGL)=41.506 | | E(DIHE)=6.778 E(IMPR)=21.262 E(VDW )=33.400 E(ELEC)=72.174 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4413.423 E(kin)=4445.082 temperature=374.402 | | Etotal =-8858.505 grad(E)=29.986 E(BOND)=1442.085 E(ANGL)=1287.100 | | E(DIHE)=2059.231 E(IMPR)=267.783 E(VDW )=443.404 E(ELEC)=-14422.881 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=57.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4431.119 E(kin)=4449.925 temperature=374.810 | | Etotal =-8881.045 grad(E)=29.862 E(BOND)=1479.998 E(ANGL)=1269.556 | | E(DIHE)=2053.526 E(IMPR)=242.962 E(VDW )=426.073 E(ELEC)=-14417.601 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=57.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.266 E(kin)=34.959 temperature=2.945 | | Etotal =39.326 grad(E)=0.367 E(BOND)=31.224 E(ANGL)=26.022 | | E(DIHE)=6.141 E(IMPR)=11.736 E(VDW )=14.743 E(ELEC)=32.423 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=5.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4319.010 E(kin)=4473.986 temperature=376.837 | | Etotal =-8792.995 grad(E)=30.072 E(BOND)=1490.667 E(ANGL)=1293.632 | | E(DIHE)=2054.375 E(IMPR)=252.866 E(VDW )=381.724 E(ELEC)=-14330.497 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=55.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.296 E(kin)=42.527 temperature=3.582 | | Etotal =134.157 grad(E)=0.398 E(BOND)=33.361 E(ANGL)=40.793 | | E(DIHE)=6.600 E(IMPR)=19.909 E(VDW )=42.421 E(ELEC)=87.274 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=6.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4508.292 E(kin)=4398.853 temperature=370.509 | | Etotal =-8907.145 grad(E)=29.966 E(BOND)=1477.006 E(ANGL)=1291.170 | | E(DIHE)=2047.788 E(IMPR)=248.834 E(VDW )=432.989 E(ELEC)=-14482.158 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=62.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4470.033 E(kin)=4463.210 temperature=375.929 | | Etotal =-8933.243 grad(E)=29.723 E(BOND)=1480.453 E(ANGL)=1285.149 | | E(DIHE)=2044.182 E(IMPR)=242.304 E(VDW )=404.624 E(ELEC)=-14454.106 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=55.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.393 E(kin)=32.458 temperature=2.734 | | Etotal =44.056 grad(E)=0.325 E(BOND)=25.464 E(ANGL)=26.742 | | E(DIHE)=9.551 E(IMPR)=9.530 E(VDW )=19.408 E(ELEC)=24.149 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4356.766 E(kin)=4471.292 temperature=376.610 | | Etotal =-8828.057 grad(E)=29.984 E(BOND)=1488.114 E(ANGL)=1291.511 | | E(DIHE)=2051.826 E(IMPR)=250.226 E(VDW )=387.449 E(ELEC)=-14361.400 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=55.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.590 E(kin)=40.517 temperature=3.413 | | Etotal =132.935 grad(E)=0.410 E(BOND)=31.881 E(ANGL)=37.951 | | E(DIHE)=8.658 E(IMPR)=18.463 E(VDW )=39.270 E(ELEC)=93.398 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.02667 -0.00833 -0.02223 ang. mom. [amu A/ps] :-142826.05369 -35261.83625 221257.94724 kin. ener. [Kcal/mol] : 0.30346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4615.668 E(kin)=4176.441 temperature=351.775 | | Etotal =-8792.109 grad(E)=29.925 E(BOND)=1451.048 E(ANGL)=1332.632 | | E(DIHE)=2047.788 E(IMPR)=348.368 E(VDW )=432.989 E(ELEC)=-14482.158 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=62.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5033.885 E(kin)=4125.349 temperature=347.472 | | Etotal =-9159.234 grad(E)=29.484 E(BOND)=1429.242 E(ANGL)=1246.137 | | E(DIHE)=2051.575 E(IMPR)=228.506 E(VDW )=418.460 E(ELEC)=-14607.514 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=68.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4867.032 E(kin)=4205.672 temperature=354.237 | | Etotal =-9072.705 grad(E)=29.358 E(BOND)=1453.649 E(ANGL)=1258.692 | | E(DIHE)=2044.239 E(IMPR)=256.550 E(VDW )=377.966 E(ELEC)=-14530.059 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=58.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.914 E(kin)=31.671 temperature=2.668 | | Etotal =115.367 grad(E)=0.268 E(BOND)=31.336 E(ANGL)=42.024 | | E(DIHE)=8.885 E(IMPR)=23.354 E(VDW )=39.798 E(ELEC)=69.464 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5127.340 E(kin)=4142.753 temperature=348.938 | | Etotal =-9270.093 grad(E)=28.952 E(BOND)=1399.510 E(ANGL)=1221.254 | | E(DIHE)=2058.233 E(IMPR)=235.116 E(VDW )=529.259 E(ELEC)=-14784.435 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=66.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5100.266 E(kin)=4166.923 temperature=350.973 | | Etotal =-9267.189 grad(E)=28.927 E(BOND)=1430.800 E(ANGL)=1210.336 | | E(DIHE)=2049.013 E(IMPR)=239.086 E(VDW )=472.028 E(ELEC)=-14732.747 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=57.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.374 E(kin)=30.192 temperature=2.543 | | Etotal =39.438 grad(E)=0.209 E(BOND)=34.241 E(ANGL)=20.947 | | E(DIHE)=10.720 E(IMPR)=12.562 E(VDW )=42.724 E(ELEC)=75.335 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4983.649 E(kin)=4186.298 temperature=352.605 | | Etotal =-9169.947 grad(E)=29.142 E(BOND)=1442.224 E(ANGL)=1234.514 | | E(DIHE)=2046.626 E(IMPR)=247.818 E(VDW )=424.997 E(ELEC)=-14631.403 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=58.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.531 E(kin)=36.506 temperature=3.075 | | Etotal =129.956 grad(E)=0.323 E(BOND)=34.752 E(ANGL)=41.073 | | E(DIHE)=10.130 E(IMPR)=20.685 E(VDW )=62.582 E(ELEC)=124.583 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=5.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5221.079 E(kin)=4199.931 temperature=353.754 | | Etotal =-9421.010 grad(E)=28.586 E(BOND)=1403.957 E(ANGL)=1233.827 | | E(DIHE)=2038.932 E(IMPR)=210.710 E(VDW )=469.410 E(ELEC)=-14830.067 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=45.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5155.988 E(kin)=4168.255 temperature=351.086 | | Etotal =-9324.243 grad(E)=28.864 E(BOND)=1432.758 E(ANGL)=1216.130 | | E(DIHE)=2060.008 E(IMPR)=219.068 E(VDW )=504.715 E(ELEC)=-14812.584 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=49.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.434 E(kin)=29.822 temperature=2.512 | | Etotal =43.529 grad(E)=0.192 E(BOND)=31.702 E(ANGL)=18.132 | | E(DIHE)=8.498 E(IMPR)=10.558 E(VDW )=35.270 E(ELEC)=48.100 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5041.096 E(kin)=4180.283 temperature=352.099 | | Etotal =-9221.379 grad(E)=29.049 E(BOND)=1439.069 E(ANGL)=1228.386 | | E(DIHE)=2051.087 E(IMPR)=238.235 E(VDW )=451.570 E(ELEC)=-14691.796 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=55.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.740 E(kin)=35.458 temperature=2.987 | | Etotal =131.077 grad(E)=0.315 E(BOND)=34.060 E(ANGL)=36.185 | | E(DIHE)=11.502 E(IMPR)=22.496 E(VDW )=66.617 E(ELEC)=135.696 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5341.411 E(kin)=4217.007 temperature=355.192 | | Etotal =-9558.418 grad(E)=27.855 E(BOND)=1372.704 E(ANGL)=1193.735 | | E(DIHE)=2029.243 E(IMPR)=213.716 E(VDW )=542.795 E(ELEC)=-14974.006 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=55.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5322.999 E(kin)=4169.707 temperature=351.208 | | Etotal =-9492.706 grad(E)=28.560 E(BOND)=1416.234 E(ANGL)=1196.615 | | E(DIHE)=2045.532 E(IMPR)=223.426 E(VDW )=499.439 E(ELEC)=-14937.460 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=53.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.351 E(kin)=42.389 temperature=3.570 | | Etotal =55.125 grad(E)=0.385 E(BOND)=35.613 E(ANGL)=27.669 | | E(DIHE)=13.032 E(IMPR)=12.373 E(VDW )=23.720 E(ELEC)=57.356 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5111.571 E(kin)=4177.639 temperature=351.876 | | Etotal =-9289.211 grad(E)=28.927 E(BOND)=1433.360 E(ANGL)=1220.443 | | E(DIHE)=2049.698 E(IMPR)=234.533 E(VDW )=463.537 E(ELEC)=-14753.212 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=54.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.240 E(kin)=37.591 temperature=3.166 | | Etotal =165.677 grad(E)=0.395 E(BOND)=35.845 E(ANGL)=36.914 | | E(DIHE)=12.143 E(IMPR)=21.423 E(VDW )=62.440 E(ELEC)=161.084 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.03398 -0.03541 -0.01514 ang. mom. [amu A/ps] : -34473.89755 -11448.09386 100340.58575 kin. ener. [Kcal/mol] : 0.62774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5535.292 E(kin)=3923.104 temperature=330.437 | | Etotal =-9458.396 grad(E)=27.850 E(BOND)=1350.110 E(ANGL)=1230.864 | | E(DIHE)=2029.243 E(IMPR)=299.202 E(VDW )=542.795 E(ELEC)=-14974.006 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=55.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5839.130 E(kin)=3867.833 temperature=325.782 | | Etotal =-9706.964 grad(E)=27.340 E(BOND)=1352.732 E(ANGL)=1127.256 | | E(DIHE)=2059.830 E(IMPR)=202.314 E(VDW )=428.417 E(ELEC)=-14929.994 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=49.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5707.667 E(kin)=3894.360 temperature=328.016 | | Etotal =-9602.028 grad(E)=28.077 E(BOND)=1379.803 E(ANGL)=1151.393 | | E(DIHE)=2035.609 E(IMPR)=228.446 E(VDW )=461.781 E(ELEC)=-14923.661 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=56.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.587 E(kin)=36.033 temperature=3.035 | | Etotal =90.025 grad(E)=0.340 E(BOND)=23.230 E(ANGL)=34.780 | | E(DIHE)=8.649 E(IMPR)=20.364 E(VDW )=32.976 E(ELEC)=18.826 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5895.362 E(kin)=3824.387 temperature=322.122 | | Etotal =-9719.748 grad(E)=27.909 E(BOND)=1373.924 E(ANGL)=1126.885 | | E(DIHE)=2061.258 E(IMPR)=208.464 E(VDW )=524.438 E(ELEC)=-15073.706 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=55.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5842.457 E(kin)=3865.692 temperature=325.601 | | Etotal =-9708.149 grad(E)=27.842 E(BOND)=1362.731 E(ANGL)=1121.606 | | E(DIHE)=2068.917 E(IMPR)=211.030 E(VDW )=502.443 E(ELEC)=-15032.085 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=50.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.010 E(kin)=30.771 temperature=2.592 | | Etotal =50.105 grad(E)=0.291 E(BOND)=16.217 E(ANGL)=25.476 | | E(DIHE)=5.826 E(IMPR)=6.811 E(VDW )=46.845 E(ELEC)=85.073 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5775.062 E(kin)=3880.026 temperature=326.809 | | Etotal =-9655.089 grad(E)=27.960 E(BOND)=1371.267 E(ANGL)=1136.500 | | E(DIHE)=2052.263 E(IMPR)=219.738 E(VDW )=482.112 E(ELEC)=-14977.873 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.680 E(kin)=36.443 temperature=3.070 | | Etotal =90.127 grad(E)=0.337 E(BOND)=21.776 E(ANGL)=33.929 | | E(DIHE)=18.213 E(IMPR)=17.503 E(VDW )=45.324 E(ELEC)=82.066 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5869.957 E(kin)=3824.902 temperature=322.166 | | Etotal =-9694.859 grad(E)=28.136 E(BOND)=1390.768 E(ANGL)=1140.197 | | E(DIHE)=2054.163 E(IMPR)=222.256 E(VDW )=476.055 E(ELEC)=-15029.289 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=46.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5887.502 E(kin)=3856.010 temperature=324.786 | | Etotal =-9743.511 grad(E)=27.727 E(BOND)=1352.829 E(ANGL)=1104.948 | | E(DIHE)=2058.753 E(IMPR)=215.035 E(VDW )=475.877 E(ELEC)=-15009.371 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=51.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.187 E(kin)=24.749 temperature=2.085 | | Etotal =27.336 grad(E)=0.276 E(BOND)=24.522 E(ANGL)=23.745 | | E(DIHE)=6.158 E(IMPR)=9.905 E(VDW )=26.923 E(ELEC)=25.436 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5812.542 E(kin)=3872.021 temperature=326.134 | | Etotal =-9684.563 grad(E)=27.882 E(BOND)=1365.121 E(ANGL)=1125.982 | | E(DIHE)=2054.426 E(IMPR)=218.170 E(VDW )=480.034 E(ELEC)=-14988.372 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=52.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.659 E(kin)=34.896 temperature=2.939 | | Etotal =86.034 grad(E)=0.337 E(BOND)=24.334 E(ANGL)=34.302 | | E(DIHE)=15.593 E(IMPR)=15.552 E(VDW )=40.246 E(ELEC)=70.186 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=5.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6006.864 E(kin)=3857.268 temperature=324.892 | | Etotal =-9864.132 grad(E)=27.843 E(BOND)=1339.040 E(ANGL)=1100.426 | | E(DIHE)=2041.725 E(IMPR)=208.878 E(VDW )=475.248 E(ELEC)=-15090.717 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=52.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5969.548 E(kin)=3875.851 temperature=326.457 | | Etotal =-9845.399 grad(E)=27.623 E(BOND)=1350.796 E(ANGL)=1114.821 | | E(DIHE)=2034.725 E(IMPR)=207.884 E(VDW )=463.856 E(ELEC)=-15074.746 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=50.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.759 E(kin)=27.023 temperature=2.276 | | Etotal =46.447 grad(E)=0.238 E(BOND)=25.025 E(ANGL)=17.442 | | E(DIHE)=8.026 E(IMPR)=9.267 E(VDW )=8.844 E(ELEC)=42.912 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5851.794 E(kin)=3872.978 temperature=326.215 | | Etotal =-9724.772 grad(E)=27.817 E(BOND)=1361.540 E(ANGL)=1123.192 | | E(DIHE)=2049.501 E(IMPR)=215.599 E(VDW )=475.989 E(ELEC)=-15009.966 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=52.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.901 E(kin)=33.145 temperature=2.792 | | Etotal =104.599 grad(E)=0.334 E(BOND)=25.281 E(ANGL)=31.335 | | E(DIHE)=16.469 E(IMPR)=14.923 E(VDW )=35.825 E(ELEC)=74.523 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.04515 0.05875 0.00495 ang. mom. [amu A/ps] : 77524.48376 33426.15302 52342.88844 kin. ener. [Kcal/mol] : 1.31238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6158.231 E(kin)=3613.047 temperature=304.321 | | Etotal =-9771.278 grad(E)=27.932 E(BOND)=1316.732 E(ANGL)=1134.545 | | E(DIHE)=2041.725 E(IMPR)=289.920 E(VDW )=475.248 E(ELEC)=-15090.717 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=52.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6542.533 E(kin)=3558.044 temperature=299.689 | | Etotal =-10100.577 grad(E)=26.663 E(BOND)=1293.886 E(ANGL)=1046.627 | | E(DIHE)=2053.569 E(IMPR)=204.708 E(VDW )=517.919 E(ELEC)=-15266.433 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=44.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6385.759 E(kin)=3607.223 temperature=303.831 | | Etotal =-9992.982 grad(E)=27.204 E(BOND)=1308.369 E(ANGL)=1072.454 | | E(DIHE)=2036.644 E(IMPR)=215.927 E(VDW )=480.119 E(ELEC)=-15163.139 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=50.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.969 E(kin)=34.829 temperature=2.934 | | Etotal =100.069 grad(E)=0.370 E(BOND)=31.016 E(ANGL)=43.296 | | E(DIHE)=10.853 E(IMPR)=18.863 E(VDW )=32.248 E(ELEC)=67.381 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6566.150 E(kin)=3611.471 temperature=304.189 | | Etotal =-10177.621 grad(E)=26.565 E(BOND)=1333.695 E(ANGL)=1033.958 | | E(DIHE)=2047.633 E(IMPR)=221.160 E(VDW )=507.195 E(ELEC)=-15377.557 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=52.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6530.206 E(kin)=3566.082 temperature=300.366 | | Etotal =-10096.287 grad(E)=26.936 E(BOND)=1298.913 E(ANGL)=1044.720 | | E(DIHE)=2055.207 E(IMPR)=204.158 E(VDW )=527.617 E(ELEC)=-15285.109 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=51.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.736 E(kin)=21.920 temperature=1.846 | | Etotal =28.533 grad(E)=0.170 E(BOND)=15.998 E(ANGL)=18.432 | | E(DIHE)=7.488 E(IMPR)=8.440 E(VDW )=17.517 E(ELEC)=41.937 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6457.982 E(kin)=3586.652 temperature=302.098 | | Etotal =-10044.634 grad(E)=27.070 E(BOND)=1303.641 E(ANGL)=1058.587 | | E(DIHE)=2045.926 E(IMPR)=210.043 E(VDW )=503.868 E(ELEC)=-15224.124 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=50.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.606 E(kin)=35.636 temperature=3.002 | | Etotal =89.900 grad(E)=0.317 E(BOND)=25.126 E(ANGL)=36.047 | | E(DIHE)=13.156 E(IMPR)=15.753 E(VDW )=35.177 E(ELEC)=82.877 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6647.081 E(kin)=3544.956 temperature=298.586 | | Etotal =-10192.037 grad(E)=26.605 E(BOND)=1342.704 E(ANGL)=1038.590 | | E(DIHE)=2042.586 E(IMPR)=193.934 E(VDW )=650.535 E(ELEC)=-15516.385 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=52.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6626.521 E(kin)=3570.005 temperature=300.696 | | Etotal =-10196.526 grad(E)=26.768 E(BOND)=1299.537 E(ANGL)=1035.514 | | E(DIHE)=2048.065 E(IMPR)=201.753 E(VDW )=587.821 E(ELEC)=-15429.591 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=55.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.950 E(kin)=22.340 temperature=1.882 | | Etotal =27.230 grad(E)=0.161 E(BOND)=22.855 E(ANGL)=18.636 | | E(DIHE)=4.959 E(IMPR)=9.916 E(VDW )=34.593 E(ELEC)=55.796 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=7.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6514.162 E(kin)=3581.103 temperature=301.631 | | Etotal =-10095.265 grad(E)=26.969 E(BOND)=1302.273 E(ANGL)=1050.896 | | E(DIHE)=2046.639 E(IMPR)=207.279 E(VDW )=531.852 E(ELEC)=-15292.613 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=52.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.399 E(kin)=32.780 temperature=2.761 | | Etotal =103.740 grad(E)=0.310 E(BOND)=24.469 E(ANGL)=33.172 | | E(DIHE)=11.162 E(IMPR)=14.611 E(VDW )=52.821 E(ELEC)=122.467 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6655.371 E(kin)=3578.716 temperature=301.430 | | Etotal =-10234.088 grad(E)=26.999 E(BOND)=1304.148 E(ANGL)=1042.589 | | E(DIHE)=2030.646 E(IMPR)=208.842 E(VDW )=561.030 E(ELEC)=-15432.879 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=43.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6638.457 E(kin)=3564.362 temperature=300.221 | | Etotal =-10202.819 grad(E)=26.786 E(BOND)=1292.350 E(ANGL)=1030.514 | | E(DIHE)=2043.974 E(IMPR)=208.971 E(VDW )=569.208 E(ELEC)=-15404.806 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=50.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.321 E(kin)=19.347 temperature=1.630 | | Etotal =21.441 grad(E)=0.143 E(BOND)=21.164 E(ANGL)=19.960 | | E(DIHE)=8.668 E(IMPR)=9.626 E(VDW )=36.735 E(ELEC)=40.173 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=8.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6545.236 E(kin)=3576.918 temperature=301.278 | | Etotal =-10122.154 grad(E)=26.923 E(BOND)=1299.792 E(ANGL)=1045.800 | | E(DIHE)=2045.973 E(IMPR)=207.702 E(VDW )=541.191 E(ELEC)=-15320.661 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=52.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.664 E(kin)=30.855 temperature=2.599 | | Etotal =101.762 grad(E)=0.289 E(BOND)=24.073 E(ANGL)=31.666 | | E(DIHE)=10.657 E(IMPR)=13.558 E(VDW )=51.880 E(ELEC)=118.374 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=7.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.04334 -0.04064 -0.00919 ang. mom. [amu A/ps] : 45644.11973 81560.03296-163534.95084 kin. ener. [Kcal/mol] : 0.86025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6897.392 E(kin)=3267.422 temperature=275.210 | | Etotal =-10164.814 grad(E)=27.144 E(BOND)=1281.410 E(ANGL)=1074.249 | | E(DIHE)=2030.646 E(IMPR)=269.193 E(VDW )=561.030 E(ELEC)=-15432.879 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=43.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7228.991 E(kin)=3275.788 temperature=275.915 | | Etotal =-10504.779 grad(E)=26.375 E(BOND)=1258.396 E(ANGL)=987.424 | | E(DIHE)=2038.563 E(IMPR)=196.233 E(VDW )=671.144 E(ELEC)=-15714.216 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=51.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7120.008 E(kin)=3306.002 temperature=278.459 | | Etotal =-10426.010 grad(E)=26.179 E(BOND)=1253.331 E(ANGL)=985.579 | | E(DIHE)=2041.946 E(IMPR)=202.061 E(VDW )=559.599 E(ELEC)=-15532.361 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=56.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.896 E(kin)=31.724 temperature=2.672 | | Etotal =85.401 grad(E)=0.344 E(BOND)=25.760 E(ANGL)=29.182 | | E(DIHE)=6.484 E(IMPR)=15.918 E(VDW )=60.496 E(ELEC)=101.245 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7392.720 E(kin)=3303.106 temperature=278.216 | | Etotal =-10695.826 grad(E)=25.498 E(BOND)=1242.646 E(ANGL)=937.130 | | E(DIHE)=2043.861 E(IMPR)=181.000 E(VDW )=642.585 E(ELEC)=-15807.051 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=57.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7321.453 E(kin)=3284.904 temperature=276.682 | | Etotal =-10606.356 grad(E)=25.781 E(BOND)=1230.976 E(ANGL)=964.967 | | E(DIHE)=2042.777 E(IMPR)=193.359 E(VDW )=652.632 E(ELEC)=-15746.227 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=47.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.929 E(kin)=28.578 temperature=2.407 | | Etotal =50.836 grad(E)=0.363 E(BOND)=15.866 E(ANGL)=27.740 | | E(DIHE)=6.926 E(IMPR)=8.284 E(VDW )=16.525 E(ELEC)=31.817 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7220.730 E(kin)=3295.453 temperature=277.571 | | Etotal =-10516.183 grad(E)=25.980 E(BOND)=1242.153 E(ANGL)=975.273 | | E(DIHE)=2042.362 E(IMPR)=197.710 E(VDW )=606.116 E(ELEC)=-15639.294 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=51.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.058 E(kin)=31.982 temperature=2.694 | | Etotal =114.324 grad(E)=0.406 E(BOND)=24.137 E(ANGL)=30.278 | | E(DIHE)=6.722 E(IMPR)=13.414 E(VDW )=64.267 E(ELEC)=130.637 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7398.389 E(kin)=3313.441 temperature=279.086 | | Etotal =-10711.830 grad(E)=25.050 E(BOND)=1226.895 E(ANGL)=952.791 | | E(DIHE)=2034.570 E(IMPR)=181.578 E(VDW )=712.447 E(ELEC)=-15877.361 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=50.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7394.238 E(kin)=3265.607 temperature=275.057 | | Etotal =-10659.845 grad(E)=25.628 E(BOND)=1219.495 E(ANGL)=969.074 | | E(DIHE)=2033.929 E(IMPR)=190.733 E(VDW )=691.607 E(ELEC)=-15827.088 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=55.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.998 E(kin)=32.777 temperature=2.761 | | Etotal =40.260 grad(E)=0.353 E(BOND)=22.985 E(ANGL)=25.364 | | E(DIHE)=5.055 E(IMPR)=8.115 E(VDW )=27.463 E(ELEC)=23.915 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7278.566 E(kin)=3285.504 temperature=276.733 | | Etotal =-10564.070 grad(E)=25.863 E(BOND)=1234.601 E(ANGL)=973.206 | | E(DIHE)=2039.551 E(IMPR)=195.384 E(VDW )=634.613 E(ELEC)=-15701.892 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=53.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.236 E(kin)=35.185 temperature=2.964 | | Etotal =117.644 grad(E)=0.423 E(BOND)=26.049 E(ANGL)=28.882 | | E(DIHE)=7.378 E(IMPR)=12.359 E(VDW )=68.037 E(ELEC)=139.302 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7468.520 E(kin)=3262.012 temperature=274.754 | | Etotal =-10730.533 grad(E)=25.592 E(BOND)=1257.631 E(ANGL)=951.394 | | E(DIHE)=2038.830 E(IMPR)=196.923 E(VDW )=688.036 E(ELEC)=-15923.879 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=52.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7447.315 E(kin)=3272.466 temperature=275.635 | | Etotal =-10719.782 grad(E)=25.589 E(BOND)=1218.344 E(ANGL)=955.921 | | E(DIHE)=2033.616 E(IMPR)=194.660 E(VDW )=682.554 E(ELEC)=-15861.147 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=48.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.713 E(kin)=25.878 temperature=2.180 | | Etotal =29.269 grad(E)=0.304 E(BOND)=25.396 E(ANGL)=22.611 | | E(DIHE)=5.034 E(IMPR)=9.423 E(VDW )=10.154 E(ELEC)=28.859 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7320.753 E(kin)=3282.245 temperature=276.458 | | Etotal =-10602.998 grad(E)=25.794 E(BOND)=1230.536 E(ANGL)=968.885 | | E(DIHE)=2038.067 E(IMPR)=195.203 E(VDW )=646.598 E(ELEC)=-15741.706 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=52.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.699 E(kin)=33.582 temperature=2.829 | | Etotal =123.046 grad(E)=0.414 E(BOND)=26.828 E(ANGL)=28.451 | | E(DIHE)=7.333 E(IMPR)=11.698 E(VDW )=62.678 E(ELEC)=139.705 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=6.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.00902 -0.02799 -0.02568 ang. mom. [amu A/ps] : 39083.19182 5126.09667 48757.59579 kin. ener. [Kcal/mol] : 0.36279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7694.976 E(kin)=2967.090 temperature=249.913 | | Etotal =-10662.066 grad(E)=25.884 E(BOND)=1238.704 E(ANGL)=981.330 | | E(DIHE)=2038.830 E(IMPR)=254.379 E(VDW )=688.036 E(ELEC)=-15923.879 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=52.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8019.563 E(kin)=3045.070 temperature=256.481 | | Etotal =-11064.632 grad(E)=24.314 E(BOND)=1168.498 E(ANGL)=869.414 | | E(DIHE)=2040.047 E(IMPR)=189.729 E(VDW )=672.480 E(ELEC)=-16058.510 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=48.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7913.796 E(kin)=3008.703 temperature=253.418 | | Etotal =-10922.499 grad(E)=25.014 E(BOND)=1181.508 E(ANGL)=901.598 | | E(DIHE)=2040.304 E(IMPR)=199.627 E(VDW )=638.804 E(ELEC)=-15940.542 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=49.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.764 E(kin)=39.403 temperature=3.319 | | Etotal =71.816 grad(E)=0.336 E(BOND)=23.669 E(ANGL)=21.822 | | E(DIHE)=5.083 E(IMPR)=10.878 E(VDW )=22.171 E(ELEC)=40.088 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8097.015 E(kin)=3013.421 temperature=253.816 | | Etotal =-11110.436 grad(E)=24.323 E(BOND)=1155.986 E(ANGL)=855.044 | | E(DIHE)=2043.633 E(IMPR)=200.179 E(VDW )=684.388 E(ELEC)=-16109.141 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8070.472 E(kin)=2977.385 temperature=250.781 | | Etotal =-11047.857 grad(E)=24.704 E(BOND)=1166.781 E(ANGL)=888.980 | | E(DIHE)=2035.014 E(IMPR)=192.106 E(VDW )=686.863 E(ELEC)=-16076.330 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=51.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.039 E(kin)=19.657 temperature=1.656 | | Etotal =24.290 grad(E)=0.262 E(BOND)=19.680 E(ANGL)=18.532 | | E(DIHE)=4.896 E(IMPR)=7.506 E(VDW )=23.161 E(ELEC)=23.215 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7992.134 E(kin)=2993.044 temperature=252.099 | | Etotal =-10985.178 grad(E)=24.859 E(BOND)=1174.144 E(ANGL)=895.289 | | E(DIHE)=2037.659 E(IMPR)=195.866 E(VDW )=662.834 E(ELEC)=-16008.436 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=50.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.518 E(kin)=34.852 temperature=2.936 | | Etotal =82.477 grad(E)=0.339 E(BOND)=22.978 E(ANGL)=21.204 | | E(DIHE)=5.648 E(IMPR)=10.074 E(VDW )=33.036 E(ELEC)=75.383 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8149.520 E(kin)=2937.801 temperature=247.446 | | Etotal =-11087.321 grad(E)=24.571 E(BOND)=1151.905 E(ANGL)=895.532 | | E(DIHE)=2037.392 E(IMPR)=176.046 E(VDW )=679.710 E(ELEC)=-16087.377 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=53.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8159.086 E(kin)=2973.288 temperature=250.435 | | Etotal =-11132.374 grad(E)=24.495 E(BOND)=1160.053 E(ANGL)=874.014 | | E(DIHE)=2040.302 E(IMPR)=187.332 E(VDW )=699.784 E(ELEC)=-16150.310 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=49.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.172 E(kin)=25.470 temperature=2.145 | | Etotal =30.926 grad(E)=0.300 E(BOND)=23.920 E(ANGL)=16.418 | | E(DIHE)=4.038 E(IMPR)=7.917 E(VDW )=8.729 E(ELEC)=27.865 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8047.784 E(kin)=2986.459 temperature=251.545 | | Etotal =-11034.243 grad(E)=24.738 E(BOND)=1169.447 E(ANGL)=888.197 | | E(DIHE)=2038.540 E(IMPR)=193.022 E(VDW )=675.150 E(ELEC)=-16055.727 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=50.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.960 E(kin)=33.358 temperature=2.810 | | Etotal =98.329 grad(E)=0.369 E(BOND)=24.225 E(ANGL)=22.140 | | E(DIHE)=5.316 E(IMPR)=10.234 E(VDW )=32.502 E(ELEC)=92.304 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8204.057 E(kin)=2975.053 temperature=250.584 | | Etotal =-11179.109 grad(E)=24.593 E(BOND)=1128.683 E(ANGL)=882.302 | | E(DIHE)=2025.622 E(IMPR)=185.289 E(VDW )=666.519 E(ELEC)=-16129.197 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=50.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8177.416 E(kin)=2975.828 temperature=250.649 | | Etotal =-11153.244 grad(E)=24.458 E(BOND)=1161.862 E(ANGL)=879.278 | | E(DIHE)=2026.287 E(IMPR)=190.357 E(VDW )=698.439 E(ELEC)=-16171.723 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=54.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.028 E(kin)=23.723 temperature=1.998 | | Etotal =31.785 grad(E)=0.173 E(BOND)=25.063 E(ANGL)=18.823 | | E(DIHE)=9.179 E(IMPR)=8.100 E(VDW )=16.293 E(ELEC)=26.026 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=5.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8080.192 E(kin)=2983.801 temperature=251.321 | | Etotal =-11063.993 grad(E)=24.668 E(BOND)=1167.551 E(ANGL)=885.967 | | E(DIHE)=2035.477 E(IMPR)=192.356 E(VDW )=680.972 E(ELEC)=-16084.726 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=51.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.726 E(kin)=31.567 temperature=2.659 | | Etotal =100.793 grad(E)=0.352 E(BOND)=24.657 E(ANGL)=21.706 | | E(DIHE)=8.391 E(IMPR)=9.812 E(VDW )=30.990 E(ELEC)=95.301 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.02897 0.01559 0.00920 ang. mom. [amu A/ps] : 128476.04402 67171.84365 -25844.71965 kin. ener. [Kcal/mol] : 0.27771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8463.971 E(kin)=2651.998 temperature=223.374 | | Etotal =-11115.969 grad(E)=25.023 E(BOND)=1109.474 E(ANGL)=912.394 | | E(DIHE)=2025.622 E(IMPR)=237.547 E(VDW )=666.519 E(ELEC)=-16129.197 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=50.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8740.856 E(kin)=2699.029 temperature=227.335 | | Etotal =-11439.886 grad(E)=24.062 E(BOND)=1102.364 E(ANGL)=813.318 | | E(DIHE)=2032.555 E(IMPR)=177.473 E(VDW )=684.635 E(ELEC)=-16306.590 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=50.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8633.915 E(kin)=2706.204 temperature=227.939 | | Etotal =-11340.119 grad(E)=24.131 E(BOND)=1100.613 E(ANGL)=847.166 | | E(DIHE)=2032.530 E(IMPR)=190.889 E(VDW )=645.729 E(ELEC)=-16218.170 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=53.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.905 E(kin)=27.771 temperature=2.339 | | Etotal =79.561 grad(E)=0.290 E(BOND)=22.613 E(ANGL)=22.526 | | E(DIHE)=7.716 E(IMPR)=9.436 E(VDW )=18.573 E(ELEC)=71.607 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8806.432 E(kin)=2675.995 temperature=225.395 | | Etotal =-11482.426 grad(E)=23.616 E(BOND)=1061.816 E(ANGL)=846.573 | | E(DIHE)=2029.484 E(IMPR)=184.300 E(VDW )=804.266 E(ELEC)=-16466.607 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=54.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8776.723 E(kin)=2677.974 temperature=225.562 | | Etotal =-11454.698 grad(E)=23.841 E(BOND)=1099.238 E(ANGL)=818.967 | | E(DIHE)=2031.898 E(IMPR)=180.670 E(VDW )=768.845 E(ELEC)=-16407.462 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=47.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.859 E(kin)=17.309 temperature=1.458 | | Etotal =23.195 grad(E)=0.179 E(BOND)=17.724 E(ANGL)=15.857 | | E(DIHE)=7.380 E(IMPR)=5.798 E(VDW )=59.923 E(ELEC)=67.227 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8705.319 E(kin)=2692.089 temperature=226.751 | | Etotal =-11397.409 grad(E)=23.986 E(BOND)=1099.926 E(ANGL)=833.067 | | E(DIHE)=2032.214 E(IMPR)=185.780 E(VDW )=707.287 E(ELEC)=-16312.816 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.879 E(kin)=27.105 temperature=2.283 | | Etotal =81.952 grad(E)=0.281 E(BOND)=20.328 E(ANGL)=24.046 | | E(DIHE)=7.556 E(IMPR)=9.351 E(VDW )=75.877 E(ELEC)=117.394 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8826.138 E(kin)=2688.817 temperature=226.475 | | Etotal =-11514.955 grad(E)=23.611 E(BOND)=1105.186 E(ANGL)=808.015 | | E(DIHE)=2036.089 E(IMPR)=173.087 E(VDW )=807.571 E(ELEC)=-16502.195 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=51.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8820.712 E(kin)=2674.471 temperature=225.267 | | Etotal =-11495.183 grad(E)=23.718 E(BOND)=1090.393 E(ANGL)=816.363 | | E(DIHE)=2037.797 E(IMPR)=177.474 E(VDW )=798.219 E(ELEC)=-16472.517 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=50.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.157 E(kin)=16.415 temperature=1.383 | | Etotal =18.257 grad(E)=0.105 E(BOND)=17.419 E(ANGL)=15.995 | | E(DIHE)=4.852 E(IMPR)=5.786 E(VDW )=16.032 E(ELEC)=18.475 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=5.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8743.784 E(kin)=2686.216 temperature=226.256 | | Etotal =-11430.000 grad(E)=23.897 E(BOND)=1096.748 E(ANGL)=827.499 | | E(DIHE)=2034.075 E(IMPR)=183.011 E(VDW )=737.598 E(ELEC)=-16366.050 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=50.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.586 E(kin)=25.467 temperature=2.145 | | Etotal =81.932 grad(E)=0.269 E(BOND)=19.920 E(ANGL)=23.082 | | E(DIHE)=7.269 E(IMPR)=9.208 E(VDW )=75.903 E(ELEC)=122.348 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8883.779 E(kin)=2658.230 temperature=223.899 | | Etotal =-11542.009 grad(E)=23.812 E(BOND)=1099.426 E(ANGL)=810.822 | | E(DIHE)=2014.903 E(IMPR)=194.670 E(VDW )=810.728 E(ELEC)=-16531.298 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=55.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8855.454 E(kin)=2677.899 temperature=225.555 | | Etotal =-11533.354 grad(E)=23.698 E(BOND)=1089.378 E(ANGL)=809.408 | | E(DIHE)=2027.052 E(IMPR)=179.095 E(VDW )=788.485 E(ELEC)=-16484.962 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=50.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.630 E(kin)=19.087 temperature=1.608 | | Etotal =23.940 grad(E)=0.140 E(BOND)=14.105 E(ANGL)=13.617 | | E(DIHE)=10.041 E(IMPR)=10.025 E(VDW )=18.110 E(ELEC)=23.415 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8771.701 E(kin)=2684.137 temperature=226.081 | | Etotal =-11455.838 grad(E)=23.847 E(BOND)=1094.906 E(ANGL)=822.976 | | E(DIHE)=2032.319 E(IMPR)=182.032 E(VDW )=750.320 E(ELEC)=-16395.778 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=50.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.228 E(kin)=24.300 temperature=2.047 | | Etotal =84.740 grad(E)=0.258 E(BOND)=18.909 E(ANGL)=22.523 | | E(DIHE)=8.607 E(IMPR)=9.570 E(VDW )=69.918 E(ELEC)=118.385 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=5.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.01723 0.00418 0.05533 ang. mom. [amu A/ps] :-162976.37970 -14233.29411 -42724.10442 kin. ener. [Kcal/mol] : 0.80333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9179.825 E(kin)=2339.355 temperature=197.040 | | Etotal =-11519.180 grad(E)=23.928 E(BOND)=1081.121 E(ANGL)=838.258 | | E(DIHE)=2014.903 E(IMPR)=208.368 E(VDW )=810.728 E(ELEC)=-16531.298 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=55.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9456.679 E(kin)=2381.528 temperature=200.592 | | Etotal =-11838.207 grad(E)=22.422 E(BOND)=1047.513 E(ANGL)=737.780 | | E(DIHE)=2038.471 E(IMPR)=163.911 E(VDW )=784.681 E(ELEC)=-16658.718 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=41.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9342.662 E(kin)=2408.351 temperature=202.852 | | Etotal =-11751.013 grad(E)=22.966 E(BOND)=1044.716 E(ANGL)=752.991 | | E(DIHE)=2030.569 E(IMPR)=167.884 E(VDW )=764.044 E(ELEC)=-16566.247 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=47.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.867 E(kin)=26.193 temperature=2.206 | | Etotal =73.275 grad(E)=0.320 E(BOND)=23.255 E(ANGL)=22.898 | | E(DIHE)=8.527 E(IMPR)=11.543 E(VDW )=20.515 E(ELEC)=62.175 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9559.761 E(kin)=2409.806 temperature=202.974 | | Etotal =-11969.566 grad(E)=22.186 E(BOND)=1019.510 E(ANGL)=716.722 | | E(DIHE)=2029.396 E(IMPR)=169.535 E(VDW )=892.014 E(ELEC)=-16854.896 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9500.107 E(kin)=2387.773 temperature=201.118 | | Etotal =-11887.880 grad(E)=22.587 E(BOND)=1024.151 E(ANGL)=743.653 | | E(DIHE)=2027.199 E(IMPR)=165.155 E(VDW )=850.137 E(ELEC)=-16754.265 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=49.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.274 E(kin)=18.268 temperature=1.539 | | Etotal =38.668 grad(E)=0.277 E(BOND)=20.140 E(ANGL)=15.213 | | E(DIHE)=3.109 E(IMPR)=10.116 E(VDW )=40.123 E(ELEC)=70.212 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9421.385 E(kin)=2398.062 temperature=201.985 | | Etotal =-11819.447 grad(E)=22.777 E(BOND)=1034.434 E(ANGL)=748.322 | | E(DIHE)=2028.884 E(IMPR)=166.519 E(VDW )=807.090 E(ELEC)=-16660.256 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=48.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.597 E(kin)=24.815 temperature=2.090 | | Etotal =90.086 grad(E)=0.354 E(BOND)=24.061 E(ANGL)=19.992 | | E(DIHE)=6.636 E(IMPR)=10.938 E(VDW )=53.557 E(ELEC)=115.045 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9585.921 E(kin)=2374.519 temperature=200.002 | | Etotal =-11960.440 grad(E)=22.623 E(BOND)=989.434 E(ANGL)=725.925 | | E(DIHE)=2026.064 E(IMPR)=172.930 E(VDW )=856.572 E(ELEC)=-16791.392 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=51.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9575.015 E(kin)=2377.460 temperature=200.250 | | Etotal =-11952.475 grad(E)=22.439 E(BOND)=1023.900 E(ANGL)=736.422 | | E(DIHE)=2029.759 E(IMPR)=160.568 E(VDW )=886.436 E(ELEC)=-16842.825 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=47.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.369 E(kin)=19.402 temperature=1.634 | | Etotal =20.332 grad(E)=0.279 E(BOND)=26.283 E(ANGL)=23.414 | | E(DIHE)=4.295 E(IMPR)=6.322 E(VDW )=21.662 E(ELEC)=29.920 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9472.595 E(kin)=2391.195 temperature=201.407 | | Etotal =-11863.789 grad(E)=22.664 E(BOND)=1030.923 E(ANGL)=744.355 | | E(DIHE)=2029.176 E(IMPR)=164.535 E(VDW )=833.539 E(ELEC)=-16721.113 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=48.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.588 E(kin)=25.106 temperature=2.115 | | Etotal =97.368 grad(E)=0.367 E(BOND)=25.315 E(ANGL)=21.924 | | E(DIHE)=5.973 E(IMPR)=10.048 E(VDW )=58.887 E(ELEC)=128.565 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9579.051 E(kin)=2366.030 temperature=199.287 | | Etotal =-11945.081 grad(E)=22.611 E(BOND)=979.161 E(ANGL)=751.080 | | E(DIHE)=2039.837 E(IMPR)=173.453 E(VDW )=855.962 E(ELEC)=-16796.211 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=46.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9584.408 E(kin)=2373.479 temperature=199.915 | | Etotal =-11957.888 grad(E)=22.445 E(BOND)=1016.380 E(ANGL)=735.159 | | E(DIHE)=2030.620 E(IMPR)=164.225 E(VDW )=812.218 E(ELEC)=-16772.526 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=48.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.829 E(kin)=15.844 temperature=1.335 | | Etotal =15.932 grad(E)=0.175 E(BOND)=23.787 E(ANGL)=15.467 | | E(DIHE)=4.805 E(IMPR)=5.201 E(VDW )=33.802 E(ELEC)=49.380 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=2.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9500.548 E(kin)=2386.766 temperature=201.034 | | Etotal =-11887.314 grad(E)=22.609 E(BOND)=1027.287 E(ANGL)=742.056 | | E(DIHE)=2029.537 E(IMPR)=164.458 E(VDW )=828.209 E(ELEC)=-16733.966 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=48.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.570 E(kin)=24.379 temperature=2.053 | | Etotal =93.990 grad(E)=0.343 E(BOND)=25.725 E(ANGL)=20.884 | | E(DIHE)=5.737 E(IMPR)=9.083 E(VDW )=54.513 E(ELEC)=116.198 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.03536 0.02399 -0.01104 ang. mom. [amu A/ps] : -85196.64413 -39642.59602 29432.45451 kin. ener. [Kcal/mol] : 0.46349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9880.004 E(kin)=2047.690 temperature=172.474 | | Etotal =-11927.694 grad(E)=22.678 E(BOND)=963.894 E(ANGL)=777.059 | | E(DIHE)=2039.837 E(IMPR)=180.129 E(VDW )=855.962 E(ELEC)=-16796.211 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=46.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10183.075 E(kin)=2099.904 temperature=176.872 | | Etotal =-12282.980 grad(E)=21.107 E(BOND)=921.166 E(ANGL)=690.454 | | E(DIHE)=2024.987 E(IMPR)=164.149 E(VDW )=881.747 E(ELEC)=-17016.681 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=46.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10060.770 E(kin)=2115.345 temperature=178.172 | | Etotal =-12176.116 grad(E)=21.404 E(BOND)=968.075 E(ANGL)=696.375 | | E(DIHE)=2035.461 E(IMPR)=160.669 E(VDW )=840.464 E(ELEC)=-16933.324 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=49.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.214 E(kin)=23.359 temperature=1.967 | | Etotal =89.213 grad(E)=0.337 E(BOND)=17.888 E(ANGL)=21.233 | | E(DIHE)=8.687 E(IMPR)=6.880 E(VDW )=22.947 E(ELEC)=70.872 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10240.773 E(kin)=2103.890 temperature=177.207 | | Etotal =-12344.664 grad(E)=20.695 E(BOND)=967.065 E(ANGL)=645.571 | | E(DIHE)=2029.975 E(IMPR)=145.747 E(VDW )=883.818 E(ELEC)=-17075.722 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=50.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10202.827 E(kin)=2084.490 temperature=175.573 | | Etotal =-12287.317 grad(E)=21.064 E(BOND)=962.794 E(ANGL)=670.643 | | E(DIHE)=2028.624 E(IMPR)=154.188 E(VDW )=899.276 E(ELEC)=-17056.277 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=47.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.012 E(kin)=14.912 temperature=1.256 | | Etotal =22.871 grad(E)=0.205 E(BOND)=13.793 E(ANGL)=17.488 | | E(DIHE)=5.360 E(IMPR)=5.544 E(VDW )=12.520 E(ELEC)=23.912 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10131.799 E(kin)=2099.917 temperature=176.873 | | Etotal =-12231.716 grad(E)=21.234 E(BOND)=965.435 E(ANGL)=683.509 | | E(DIHE)=2032.042 E(IMPR)=157.429 E(VDW )=869.870 E(ELEC)=-16994.801 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=48.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.194 E(kin)=24.940 temperature=2.101 | | Etotal =85.630 grad(E)=0.326 E(BOND)=16.189 E(ANGL)=23.321 | | E(DIHE)=7.987 E(IMPR)=7.038 E(VDW )=34.733 E(ELEC)=81.096 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10265.646 E(kin)=2079.481 temperature=175.151 | | Etotal =-12345.127 grad(E)=20.922 E(BOND)=947.781 E(ANGL)=653.014 | | E(DIHE)=2050.155 E(IMPR)=141.733 E(VDW )=902.826 E(ELEC)=-17090.650 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=44.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10250.958 E(kin)=2080.439 temperature=175.232 | | Etotal =-12331.397 grad(E)=20.954 E(BOND)=953.597 E(ANGL)=653.758 | | E(DIHE)=2034.267 E(IMPR)=155.003 E(VDW )=919.150 E(ELEC)=-17099.797 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=46.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.662 E(kin)=11.671 temperature=0.983 | | Etotal =13.409 grad(E)=0.186 E(BOND)=14.897 E(ANGL)=13.366 | | E(DIHE)=5.762 E(IMPR)=4.820 E(VDW )=26.304 E(ELEC)=32.490 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10171.519 E(kin)=2093.424 temperature=176.326 | | Etotal =-12264.943 grad(E)=21.141 E(BOND)=961.489 E(ANGL)=673.592 | | E(DIHE)=2032.784 E(IMPR)=156.620 E(VDW )=886.297 E(ELEC)=-17029.799 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=47.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.273 E(kin)=23.332 temperature=1.965 | | Etotal =84.595 grad(E)=0.316 E(BOND)=16.728 E(ANGL)=24.876 | | E(DIHE)=7.395 E(IMPR)=6.487 E(VDW )=39.681 E(ELEC)=84.771 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10271.941 E(kin)=2071.833 temperature=174.507 | | Etotal =-12343.774 grad(E)=21.130 E(BOND)=957.742 E(ANGL)=661.477 | | E(DIHE)=2035.211 E(IMPR)=166.285 E(VDW )=876.880 E(ELEC)=-17093.384 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=44.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10266.503 E(kin)=2078.492 temperature=175.068 | | Etotal =-12344.994 grad(E)=20.941 E(BOND)=952.948 E(ANGL)=653.852 | | E(DIHE)=2044.643 E(IMPR)=153.533 E(VDW )=911.287 E(ELEC)=-17112.956 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=44.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.824 E(kin)=11.854 temperature=0.998 | | Etotal =12.863 grad(E)=0.153 E(BOND)=15.657 E(ANGL)=12.831 | | E(DIHE)=3.239 E(IMPR)=7.092 E(VDW )=11.456 E(ELEC)=27.543 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=3.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10195.265 E(kin)=2089.691 temperature=176.011 | | Etotal =-12284.956 grad(E)=21.091 E(BOND)=959.354 E(ANGL)=668.657 | | E(DIHE)=2035.749 E(IMPR)=155.848 E(VDW )=892.544 E(ELEC)=-17050.588 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=47.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.349 E(kin)=22.028 temperature=1.855 | | Etotal =81.303 grad(E)=0.297 E(BOND)=16.877 E(ANGL)=24.048 | | E(DIHE)=8.367 E(IMPR)=6.776 E(VDW )=36.481 E(ELEC)=82.921 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.00091 0.01756 -0.00045 ang. mom. [amu A/ps] : -58636.49976 -78451.26485 118848.25572 kin. ener. [Kcal/mol] : 0.07367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10546.643 E(kin)=1773.687 temperature=149.395 | | Etotal =-12320.330 grad(E)=21.277 E(BOND)=949.988 E(ANGL)=685.516 | | E(DIHE)=2035.211 E(IMPR)=173.443 E(VDW )=876.880 E(ELEC)=-17093.384 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=44.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10854.392 E(kin)=1784.965 temperature=150.345 | | Etotal =-12639.357 grad(E)=19.930 E(BOND)=900.891 E(ANGL)=616.901 | | E(DIHE)=2019.185 E(IMPR)=146.984 E(VDW )=953.897 E(ELEC)=-17329.278 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=45.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10739.306 E(kin)=1818.297 temperature=153.152 | | Etotal =-12557.603 grad(E)=20.048 E(BOND)=910.118 E(ANGL)=621.838 | | E(DIHE)=2031.463 E(IMPR)=144.125 E(VDW )=902.831 E(ELEC)=-17219.179 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=44.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.744 E(kin)=22.865 temperature=1.926 | | Etotal =80.888 grad(E)=0.341 E(BOND)=19.861 E(ANGL)=14.800 | | E(DIHE)=7.709 E(IMPR)=9.294 E(VDW )=22.814 E(ELEC)=62.090 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=1.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10940.443 E(kin)=1786.519 temperature=150.476 | | Etotal =-12726.962 grad(E)=19.491 E(BOND)=889.200 E(ANGL)=594.514 | | E(DIHE)=2036.765 E(IMPR)=136.253 E(VDW )=1004.055 E(ELEC)=-17440.291 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=47.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10907.485 E(kin)=1791.277 temperature=150.876 | | Etotal =-12698.762 grad(E)=19.617 E(BOND)=894.404 E(ANGL)=602.460 | | E(DIHE)=2023.672 E(IMPR)=141.133 E(VDW )=984.083 E(ELEC)=-17397.456 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=46.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.308 E(kin)=11.657 temperature=0.982 | | Etotal =24.432 grad(E)=0.122 E(BOND)=19.762 E(ANGL)=8.284 | | E(DIHE)=6.391 E(IMPR)=6.030 E(VDW )=18.899 E(ELEC)=29.035 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=1.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10823.395 E(kin)=1804.787 temperature=152.014 | | Etotal =-12628.182 grad(E)=19.833 E(BOND)=902.261 E(ANGL)=612.149 | | E(DIHE)=2027.567 E(IMPR)=142.629 E(VDW )=943.457 E(ELEC)=-17308.318 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=45.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.547 E(kin)=22.625 temperature=1.906 | | Etotal =92.473 grad(E)=0.335 E(BOND)=21.313 E(ANGL)=15.418 | | E(DIHE)=8.081 E(IMPR)=7.976 E(VDW )=45.709 E(ELEC)=101.463 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10945.720 E(kin)=1771.956 temperature=149.249 | | Etotal =-12717.676 grad(E)=19.646 E(BOND)=893.612 E(ANGL)=599.316 | | E(DIHE)=2025.447 E(IMPR)=140.092 E(VDW )=976.462 E(ELEC)=-17407.250 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=47.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10952.517 E(kin)=1781.238 temperature=150.031 | | Etotal =-12733.755 grad(E)=19.524 E(BOND)=892.298 E(ANGL)=592.977 | | E(DIHE)=2027.328 E(IMPR)=136.896 E(VDW )=992.224 E(ELEC)=-17428.427 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=48.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.216 E(kin)=11.234 temperature=0.946 | | Etotal =11.319 grad(E)=0.165 E(BOND)=16.756 E(ANGL)=10.683 | | E(DIHE)=5.765 E(IMPR)=6.001 E(VDW )=12.586 E(ELEC)=22.041 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10866.436 E(kin)=1796.937 temperature=151.353 | | Etotal =-12663.373 grad(E)=19.730 E(BOND)=898.940 E(ANGL)=605.758 | | E(DIHE)=2027.488 E(IMPR)=140.718 E(VDW )=959.713 E(ELEC)=-17348.354 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=46.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.219 E(kin)=22.507 temperature=1.896 | | Etotal =90.666 grad(E)=0.324 E(BOND)=20.456 E(ANGL)=16.679 | | E(DIHE)=7.391 E(IMPR)=7.856 E(VDW )=44.432 E(ELEC)=101.148 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=2.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10938.090 E(kin)=1794.963 temperature=151.187 | | Etotal =-12733.053 grad(E)=19.714 E(BOND)=889.097 E(ANGL)=589.926 | | E(DIHE)=2043.804 E(IMPR)=144.627 E(VDW )=915.640 E(ELEC)=-17370.582 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=48.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10939.279 E(kin)=1780.901 temperature=150.003 | | Etotal =-12720.180 grad(E)=19.549 E(BOND)=888.641 E(ANGL)=598.080 | | E(DIHE)=2039.024 E(IMPR)=143.651 E(VDW )=933.737 E(ELEC)=-17375.133 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=46.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.498 E(kin)=9.279 temperature=0.782 | | Etotal =10.277 grad(E)=0.121 E(BOND)=15.751 E(ANGL)=10.054 | | E(DIHE)=7.005 E(IMPR)=8.657 E(VDW )=20.328 E(ELEC)=24.552 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10884.647 E(kin)=1792.928 temperature=151.016 | | Etotal =-12677.575 grad(E)=19.685 E(BOND)=896.365 E(ANGL)=603.839 | | E(DIHE)=2030.372 E(IMPR)=141.451 E(VDW )=953.219 E(ELEC)=-17355.049 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=46.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.924 E(kin)=21.205 temperature=1.786 | | Etotal =82.442 grad(E)=0.297 E(BOND)=19.894 E(ANGL)=15.652 | | E(DIHE)=8.843 E(IMPR)=8.163 E(VDW )=41.358 E(ELEC)=89.209 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00035 -0.01152 -0.00004 ang. mom. [amu A/ps] : 75765.52192 30912.89293 -28259.96917 kin. ener. [Kcal/mol] : 0.03159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11196.210 E(kin)=1509.765 temperature=127.165 | | Etotal =-12705.974 grad(E)=19.911 E(BOND)=889.097 E(ANGL)=612.404 | | E(DIHE)=2043.804 E(IMPR)=149.228 E(VDW )=915.640 E(ELEC)=-17370.582 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=48.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11542.302 E(kin)=1493.082 temperature=125.760 | | Etotal =-13035.384 grad(E)=18.122 E(BOND)=821.082 E(ANGL)=534.532 | | E(DIHE)=2019.332 E(IMPR)=119.526 E(VDW )=936.563 E(ELEC)=-17522.673 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=49.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11420.249 E(kin)=1525.704 temperature=128.508 | | Etotal =-12945.953 grad(E)=18.383 E(BOND)=830.907 E(ANGL)=545.309 | | E(DIHE)=2028.476 E(IMPR)=132.998 E(VDW )=908.035 E(ELEC)=-17446.830 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=50.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.515 E(kin)=27.372 temperature=2.305 | | Etotal =84.721 grad(E)=0.443 E(BOND)=20.310 E(ANGL)=20.887 | | E(DIHE)=5.016 E(IMPR)=7.416 E(VDW )=15.043 E(ELEC)=54.871 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11597.667 E(kin)=1490.548 temperature=125.547 | | Etotal =-13088.214 grad(E)=17.798 E(BOND)=843.749 E(ANGL)=506.623 | | E(DIHE)=2022.555 E(IMPR)=130.006 E(VDW )=954.766 E(ELEC)=-17600.506 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=49.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11568.035 E(kin)=1490.657 temperature=125.556 | | Etotal =-13058.692 grad(E)=17.954 E(BOND)=817.039 E(ANGL)=522.626 | | E(DIHE)=2021.032 E(IMPR)=127.719 E(VDW )=956.888 E(ELEC)=-17555.856 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=46.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.053 E(kin)=12.442 temperature=1.048 | | Etotal =20.144 grad(E)=0.259 E(BOND)=16.435 E(ANGL)=10.723 | | E(DIHE)=2.953 E(IMPR)=4.769 E(VDW )=6.259 E(ELEC)=18.244 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11494.142 E(kin)=1508.180 temperature=127.032 | | Etotal =-13002.322 grad(E)=18.168 E(BOND)=823.973 E(ANGL)=533.968 | | E(DIHE)=2024.754 E(IMPR)=130.359 E(VDW )=932.461 E(ELEC)=-17501.343 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=48.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.483 E(kin)=27.552 temperature=2.321 | | Etotal =83.482 grad(E)=0.422 E(BOND)=19.733 E(ANGL)=20.106 | | E(DIHE)=5.549 E(IMPR)=6.771 E(VDW )=27.007 E(ELEC)=68.143 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11631.520 E(kin)=1517.317 temperature=127.801 | | Etotal =-13148.837 grad(E)=17.496 E(BOND)=806.247 E(ANGL)=520.319 | | E(DIHE)=2027.111 E(IMPR)=126.680 E(VDW )=1024.160 E(ELEC)=-17708.598 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=50.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11608.759 E(kin)=1488.784 temperature=125.398 | | Etotal =-13097.543 grad(E)=17.820 E(BOND)=813.496 E(ANGL)=522.880 | | E(DIHE)=2021.678 E(IMPR)=125.148 E(VDW )=1004.907 E(ELEC)=-17639.769 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=48.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.252 E(kin)=13.294 temperature=1.120 | | Etotal =17.833 grad(E)=0.220 E(BOND)=15.626 E(ANGL)=8.639 | | E(DIHE)=2.706 E(IMPR)=3.264 E(VDW )=30.673 E(ELEC)=38.570 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11532.348 E(kin)=1501.715 temperature=126.487 | | Etotal =-13034.063 grad(E)=18.052 E(BOND)=820.480 E(ANGL)=530.272 | | E(DIHE)=2023.728 E(IMPR)=128.622 E(VDW )=956.610 E(ELEC)=-17547.485 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=48.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.093 E(kin)=25.467 temperature=2.145 | | Etotal =82.262 grad(E)=0.402 E(BOND)=19.115 E(ANGL)=17.936 | | E(DIHE)=5.007 E(IMPR)=6.336 E(VDW )=44.342 E(ELEC)=88.599 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11614.768 E(kin)=1475.268 temperature=124.260 | | Etotal =-13090.035 grad(E)=18.002 E(BOND)=850.366 E(ANGL)=524.325 | | E(DIHE)=2035.918 E(IMPR)=124.980 E(VDW )=1018.588 E(ELEC)=-17695.301 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=44.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11622.367 E(kin)=1481.387 temperature=124.775 | | Etotal =-13103.755 grad(E)=17.785 E(BOND)=817.008 E(ANGL)=524.343 | | E(DIHE)=2028.229 E(IMPR)=128.212 E(VDW )=1024.913 E(ELEC)=-17676.843 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=45.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.892 E(kin)=10.288 temperature=0.867 | | Etotal =12.063 grad(E)=0.155 E(BOND)=17.768 E(ANGL)=12.215 | | E(DIHE)=5.325 E(IMPR)=3.839 E(VDW )=11.866 E(ELEC)=18.651 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11554.853 E(kin)=1496.633 temperature=126.059 | | Etotal =-13051.486 grad(E)=17.985 E(BOND)=819.612 E(ANGL)=528.790 | | E(DIHE)=2024.854 E(IMPR)=128.519 E(VDW )=973.686 E(ELEC)=-17579.824 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.938 E(kin)=24.298 temperature=2.047 | | Etotal =77.604 grad(E)=0.375 E(BOND)=18.847 E(ANGL)=16.887 | | E(DIHE)=5.449 E(IMPR)=5.816 E(VDW )=48.832 E(ELEC)=95.456 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.00834 -0.00454 0.00642 ang. mom. [amu A/ps] : -30870.48131 363.11190 16308.64412 kin. ener. [Kcal/mol] : 0.03126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11896.563 E(kin)=1175.015 temperature=98.970 | | Etotal =-13071.578 grad(E)=18.141 E(BOND)=850.366 E(ANGL)=542.783 | | E(DIHE)=2035.918 E(IMPR)=124.980 E(VDW )=1018.588 E(ELEC)=-17695.301 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=44.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12205.906 E(kin)=1205.122 temperature=101.506 | | Etotal =-13411.028 grad(E)=16.161 E(BOND)=771.178 E(ANGL)=464.772 | | E(DIHE)=2021.204 E(IMPR)=115.218 E(VDW )=1033.075 E(ELEC)=-17869.778 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=47.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12087.498 E(kin)=1225.198 temperature=103.196 | | Etotal =-13312.696 grad(E)=16.482 E(BOND)=768.830 E(ANGL)=469.889 | | E(DIHE)=2028.686 E(IMPR)=120.215 E(VDW )=990.873 E(ELEC)=-17740.952 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=45.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.529 E(kin)=22.782 temperature=1.919 | | Etotal =78.665 grad(E)=0.432 E(BOND)=26.405 E(ANGL)=14.847 | | E(DIHE)=4.816 E(IMPR)=3.994 E(VDW )=24.736 E(ELEC)=53.729 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12270.043 E(kin)=1176.074 temperature=99.059 | | Etotal =-13446.117 grad(E)=15.746 E(BOND)=782.049 E(ANGL)=434.985 | | E(DIHE)=2019.302 E(IMPR)=113.912 E(VDW )=1064.271 E(ELEC)=-17914.983 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=49.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12241.023 E(kin)=1194.076 temperature=100.575 | | Etotal =-13435.099 grad(E)=15.996 E(BOND)=755.961 E(ANGL)=454.364 | | E(DIHE)=2015.460 E(IMPR)=111.583 E(VDW )=1064.340 E(ELEC)=-17887.870 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=45.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.153 E(kin)=11.510 temperature=0.969 | | Etotal =21.159 grad(E)=0.240 E(BOND)=23.204 E(ANGL)=14.439 | | E(DIHE)=3.589 E(IMPR)=4.884 E(VDW )=14.058 E(ELEC)=29.365 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12164.261 E(kin)=1209.637 temperature=101.886 | | Etotal =-13373.898 grad(E)=16.239 E(BOND)=762.396 E(ANGL)=462.127 | | E(DIHE)=2022.073 E(IMPR)=115.899 E(VDW )=1027.607 E(ELEC)=-17814.411 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=45.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.768 E(kin)=23.830 temperature=2.007 | | Etotal =84.045 grad(E)=0.425 E(BOND)=25.676 E(ANGL)=16.574 | | E(DIHE)=7.859 E(IMPR)=6.207 E(VDW )=41.882 E(ELEC)=85.268 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12242.851 E(kin)=1202.834 temperature=101.313 | | Etotal =-13445.685 grad(E)=15.836 E(BOND)=765.929 E(ANGL)=428.895 | | E(DIHE)=2026.889 E(IMPR)=109.532 E(VDW )=1051.821 E(ELEC)=-17884.110 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=50.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12259.195 E(kin)=1184.607 temperature=99.778 | | Etotal =-13443.802 grad(E)=15.942 E(BOND)=746.061 E(ANGL)=445.562 | | E(DIHE)=2021.086 E(IMPR)=112.228 E(VDW )=1058.724 E(ELEC)=-17877.637 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=45.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.104 E(kin)=9.732 temperature=0.820 | | Etotal =12.695 grad(E)=0.191 E(BOND)=19.660 E(ANGL)=10.357 | | E(DIHE)=2.466 E(IMPR)=5.136 E(VDW )=6.767 E(ELEC)=21.313 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12195.906 E(kin)=1201.294 temperature=101.183 | | Etotal =-13397.199 grad(E)=16.140 E(BOND)=756.951 E(ANGL)=456.605 | | E(DIHE)=2021.744 E(IMPR)=114.675 E(VDW )=1037.979 E(ELEC)=-17835.486 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=45.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.467 E(kin)=23.439 temperature=1.974 | | Etotal =76.477 grad(E)=0.390 E(BOND)=25.052 E(ANGL)=16.729 | | E(DIHE)=6.589 E(IMPR)=6.122 E(VDW )=37.415 E(ELEC)=76.726 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12261.706 E(kin)=1176.935 temperature=99.131 | | Etotal =-13438.641 grad(E)=16.017 E(BOND)=796.554 E(ANGL)=468.522 | | E(DIHE)=2027.976 E(IMPR)=111.684 E(VDW )=1042.066 E(ELEC)=-17932.385 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=41.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12259.235 E(kin)=1189.193 temperature=100.164 | | Etotal =-13448.428 grad(E)=15.928 E(BOND)=750.189 E(ANGL)=450.959 | | E(DIHE)=2027.617 E(IMPR)=113.814 E(VDW )=1038.276 E(ELEC)=-17882.469 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=47.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.844 E(kin)=10.191 temperature=0.858 | | Etotal =10.620 grad(E)=0.185 E(BOND)=19.120 E(ANGL)=10.373 | | E(DIHE)=2.601 E(IMPR)=4.305 E(VDW )=4.208 E(ELEC)=22.189 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12211.738 E(kin)=1198.268 temperature=100.928 | | Etotal =-13410.006 grad(E)=16.087 E(BOND)=755.260 E(ANGL)=455.193 | | E(DIHE)=2023.212 E(IMPR)=114.460 E(VDW )=1038.053 E(ELEC)=-17847.232 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=45.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.353 E(kin)=21.574 temperature=1.817 | | Etotal =70.049 grad(E)=0.362 E(BOND)=23.889 E(ANGL)=15.581 | | E(DIHE)=6.381 E(IMPR)=5.734 E(VDW )=32.471 E(ELEC)=70.371 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.01010 0.01476 -0.00636 ang. mom. [amu A/ps] : -595.83175 51765.25663 17118.67198 kin. ener. [Kcal/mol] : 0.08576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12572.301 E(kin)=866.340 temperature=72.970 | | Etotal =-13438.641 grad(E)=16.017 E(BOND)=796.554 E(ANGL)=468.522 | | E(DIHE)=2027.976 E(IMPR)=111.684 E(VDW )=1042.066 E(ELEC)=-17932.385 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=41.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12871.623 E(kin)=914.208 temperature=77.002 | | Etotal =-13785.831 grad(E)=13.836 E(BOND)=696.665 E(ANGL)=391.972 | | E(DIHE)=2024.683 E(IMPR)=98.005 E(VDW )=1101.686 E(ELEC)=-18146.099 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=42.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12756.094 E(kin)=927.658 temperature=78.135 | | Etotal =-13683.752 grad(E)=14.311 E(BOND)=686.340 E(ANGL)=411.016 | | E(DIHE)=2022.865 E(IMPR)=106.253 E(VDW )=1052.084 E(ELEC)=-18010.692 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=43.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.469 E(kin)=23.105 temperature=1.946 | | Etotal =80.706 grad(E)=0.469 E(BOND)=23.791 E(ANGL)=19.081 | | E(DIHE)=2.531 E(IMPR)=5.870 E(VDW )=21.570 E(ELEC)=68.723 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12904.694 E(kin)=901.767 temperature=75.954 | | Etotal =-13806.461 grad(E)=13.517 E(BOND)=700.647 E(ANGL)=387.814 | | E(DIHE)=2022.492 E(IMPR)=90.507 E(VDW )=1131.456 E(ELEC)=-18186.391 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=42.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12892.312 E(kin)=893.991 temperature=75.299 | | Etotal =-13786.303 grad(E)=13.809 E(BOND)=674.402 E(ANGL)=391.530 | | E(DIHE)=2024.914 E(IMPR)=97.367 E(VDW )=1122.542 E(ELEC)=-18145.242 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=43.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.516 E(kin)=13.159 temperature=1.108 | | Etotal =13.885 grad(E)=0.256 E(BOND)=20.665 E(ANGL)=7.465 | | E(DIHE)=2.757 E(IMPR)=4.178 E(VDW )=11.364 E(ELEC)=22.254 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12824.203 E(kin)=910.825 temperature=76.717 | | Etotal =-13735.028 grad(E)=14.060 E(BOND)=680.371 E(ANGL)=401.273 | | E(DIHE)=2023.890 E(IMPR)=101.810 E(VDW )=1087.313 E(ELEC)=-18077.967 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=43.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.017 E(kin)=25.236 temperature=2.126 | | Etotal =77.346 grad(E)=0.454 E(BOND)=23.068 E(ANGL)=17.460 | | E(DIHE)=2.838 E(IMPR)=6.760 E(VDW )=39.221 E(ELEC)=84.469 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12906.916 E(kin)=899.614 temperature=75.773 | | Etotal =-13806.531 grad(E)=13.644 E(BOND)=678.629 E(ANGL)=403.169 | | E(DIHE)=2014.795 E(IMPR)=97.517 E(VDW )=1131.759 E(ELEC)=-18181.558 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=44.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12916.146 E(kin)=890.828 temperature=75.033 | | Etotal =-13806.974 grad(E)=13.721 E(BOND)=675.206 E(ANGL)=391.190 | | E(DIHE)=2015.494 E(IMPR)=98.139 E(VDW )=1131.631 E(ELEC)=-18166.569 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=43.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.220 E(kin)=9.906 temperature=0.834 | | Etotal =10.941 grad(E)=0.191 E(BOND)=19.372 E(ANGL)=9.879 | | E(DIHE)=2.948 E(IMPR)=4.295 E(VDW )=5.013 E(ELEC)=17.361 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12854.851 E(kin)=904.159 temperature=76.156 | | Etotal =-13759.010 grad(E)=13.947 E(BOND)=678.649 E(ANGL)=397.912 | | E(DIHE)=2021.091 E(IMPR)=100.586 E(VDW )=1102.086 E(ELEC)=-18107.501 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=43.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.940 E(kin)=23.370 temperature=1.968 | | Etotal =71.961 grad(E)=0.418 E(BOND)=22.040 E(ANGL)=16.073 | | E(DIHE)=4.892 E(IMPR)=6.294 E(VDW )=38.345 E(ELEC)=81.251 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12899.744 E(kin)=872.157 temperature=73.460 | | Etotal =-13771.901 grad(E)=14.117 E(BOND)=704.639 E(ANGL)=401.731 | | E(DIHE)=2028.056 E(IMPR)=102.474 E(VDW )=1123.354 E(ELEC)=-18179.986 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=42.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12905.090 E(kin)=889.207 temperature=74.897 | | Etotal =-13794.297 grad(E)=13.777 E(BOND)=677.935 E(ANGL)=391.700 | | E(DIHE)=2024.602 E(IMPR)=98.269 E(VDW )=1107.868 E(ELEC)=-18142.195 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=42.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.589 E(kin)=9.392 temperature=0.791 | | Etotal =10.361 grad(E)=0.202 E(BOND)=16.913 E(ANGL)=8.860 | | E(DIHE)=4.335 E(IMPR)=2.366 E(VDW )=13.542 E(ELEC)=21.527 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12867.411 E(kin)=900.421 temperature=75.841 | | Etotal =-13767.832 grad(E)=13.904 E(BOND)=678.471 E(ANGL)=396.359 | | E(DIHE)=2021.969 E(IMPR)=100.007 E(VDW )=1103.531 E(ELEC)=-18116.174 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=43.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.070 E(kin)=21.762 temperature=1.833 | | Etotal =64.375 grad(E)=0.383 E(BOND)=20.879 E(ANGL)=14.853 | | E(DIHE)=4.996 E(IMPR)=5.667 E(VDW )=33.984 E(ELEC)=72.752 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : -0.00105 0.01178 0.00073 ang. mom. [amu A/ps] : 50113.35329 -10053.61095 -60635.00607 kin. ener. [Kcal/mol] : 0.03343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13188.739 E(kin)=583.162 temperature=49.119 | | Etotal =-13771.901 grad(E)=14.117 E(BOND)=704.639 E(ANGL)=401.731 | | E(DIHE)=2028.056 E(IMPR)=102.474 E(VDW )=1123.354 E(ELEC)=-18179.986 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=42.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13515.875 E(kin)=610.480 temperature=51.420 | | Etotal =-14126.354 grad(E)=11.397 E(BOND)=604.831 E(ANGL)=330.536 | | E(DIHE)=2015.751 E(IMPR)=84.843 E(VDW )=1112.316 E(ELEC)=-18324.842 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=45.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13396.779 E(kin)=633.708 temperature=53.376 | | Etotal =-14030.488 grad(E)=11.863 E(BOND)=615.382 E(ANGL)=338.653 | | E(DIHE)=2025.822 E(IMPR)=86.684 E(VDW )=1086.316 E(ELEC)=-18229.513 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=41.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.987 E(kin)=23.582 temperature=1.986 | | Etotal =83.464 grad(E)=0.574 E(BOND)=22.713 E(ANGL)=15.281 | | E(DIHE)=4.563 E(IMPR)=3.420 E(VDW )=17.283 E(ELEC)=49.112 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13551.208 E(kin)=588.043 temperature=49.530 | | Etotal =-14139.251 grad(E)=11.137 E(BOND)=626.523 E(ANGL)=320.042 | | E(DIHE)=2020.210 E(IMPR)=79.644 E(VDW )=1162.928 E(ELEC)=-18393.166 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=40.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13539.542 E(kin)=597.254 temperature=50.306 | | Etotal =-14136.796 grad(E)=11.229 E(BOND)=604.403 E(ANGL)=323.038 | | E(DIHE)=2016.032 E(IMPR)=83.403 E(VDW )=1168.633 E(ELEC)=-18378.671 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=41.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.274 E(kin)=9.134 temperature=0.769 | | Etotal =11.753 grad(E)=0.180 E(BOND)=17.995 E(ANGL)=7.173 | | E(DIHE)=1.619 E(IMPR)=2.601 E(VDW )=23.076 E(ELEC)=33.110 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13468.161 E(kin)=615.481 temperature=51.841 | | Etotal =-14083.642 grad(E)=11.546 E(BOND)=609.892 E(ANGL)=330.846 | | E(DIHE)=2020.927 E(IMPR)=85.043 E(VDW )=1127.474 E(ELEC)=-18304.092 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=41.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.229 E(kin)=25.534 temperature=2.151 | | Etotal =79.860 grad(E)=0.530 E(BOND)=21.213 E(ANGL)=14.263 | | E(DIHE)=5.973 E(IMPR)=3.453 E(VDW )=45.931 E(ELEC)=85.535 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13550.679 E(kin)=605.774 temperature=51.023 | | Etotal =-14156.453 grad(E)=10.961 E(BOND)=618.975 E(ANGL)=316.369 | | E(DIHE)=2016.212 E(IMPR)=81.929 E(VDW )=1117.054 E(ELEC)=-18356.710 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=45.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13554.384 E(kin)=593.958 temperature=50.028 | | Etotal =-14148.342 grad(E)=11.154 E(BOND)=601.072 E(ANGL)=324.798 | | E(DIHE)=2017.232 E(IMPR)=80.222 E(VDW )=1137.325 E(ELEC)=-18354.504 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=41.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.710 E(kin)=6.245 temperature=0.526 | | Etotal =6.747 grad(E)=0.120 E(BOND)=16.799 E(ANGL)=6.280 | | E(DIHE)=4.225 E(IMPR)=2.518 E(VDW )=9.198 E(ELEC)=17.406 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13496.902 E(kin)=608.307 temperature=51.237 | | Etotal =-14105.209 grad(E)=11.416 E(BOND)=606.952 E(ANGL)=328.830 | | E(DIHE)=2019.695 E(IMPR)=83.436 E(VDW )=1130.758 E(ELEC)=-18320.896 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=41.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.132 E(kin)=23.465 temperature=1.976 | | Etotal =72.091 grad(E)=0.476 E(BOND)=20.282 E(ANGL)=12.526 | | E(DIHE)=5.725 E(IMPR)=3.902 E(VDW )=38.160 E(ELEC)=74.453 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13530.247 E(kin)=583.142 temperature=49.117 | | Etotal =-14113.389 grad(E)=11.517 E(BOND)=627.945 E(ANGL)=341.554 | | E(DIHE)=2013.015 E(IMPR)=83.135 E(VDW )=1128.462 E(ELEC)=-18349.844 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=36.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13546.879 E(kin)=590.871 temperature=49.768 | | Etotal =-14137.750 grad(E)=11.193 E(BOND)=598.262 E(ANGL)=328.350 | | E(DIHE)=2013.098 E(IMPR)=85.036 E(VDW )=1121.989 E(ELEC)=-18331.527 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=42.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.934 E(kin)=5.240 temperature=0.441 | | Etotal =10.170 grad(E)=0.102 E(BOND)=17.575 E(ANGL)=7.268 | | E(DIHE)=2.434 E(IMPR)=3.259 E(VDW )=6.662 E(ELEC)=17.079 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13509.396 E(kin)=603.948 temperature=50.870 | | Etotal =-14113.344 grad(E)=11.360 E(BOND)=604.780 E(ANGL)=328.710 | | E(DIHE)=2018.046 E(IMPR)=83.836 E(VDW )=1128.566 E(ELEC)=-18323.554 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=41.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.744 E(kin)=21.836 temperature=1.839 | | Etotal =64.205 grad(E)=0.426 E(BOND)=19.997 E(ANGL)=11.442 | | E(DIHE)=5.850 E(IMPR)=3.815 E(VDW )=33.431 E(ELEC)=65.204 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 SELRPN: 695 atoms have been selected out of 3983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 SELRPN: 3983 atoms have been selected out of 3983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 SELRPN: 7 atoms have been selected out of 3983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 SELRPN: 8 atoms have been selected out of 3983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 SELRPN: 10 atoms have been selected out of 3983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 SELRPN: 3 atoms have been selected out of 3983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 81 atoms have been selected out of 3983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 SELRPN: 90 atoms have been selected out of 3983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 3983 atoms have been selected out of 3983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 11949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00487 0.00992 -0.00190 ang. mom. [amu A/ps] : 32585.61912 27983.83888 2667.78381 kin. ener. [Kcal/mol] : 0.02990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13806.784 E(kin)=306.605 temperature=25.825 | | Etotal =-14113.389 grad(E)=11.517 E(BOND)=627.945 E(ANGL)=341.554 | | E(DIHE)=2013.015 E(IMPR)=83.135 E(VDW )=1128.462 E(ELEC)=-18349.844 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=36.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14147.222 E(kin)=311.607 temperature=26.246 | | Etotal =-14458.828 grad(E)=7.902 E(BOND)=536.457 E(ANGL)=251.470 | | E(DIHE)=2009.264 E(IMPR)=72.446 E(VDW )=1146.638 E(ELEC)=-18519.518 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=38.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14027.882 E(kin)=338.140 temperature=28.481 | | Etotal =-14366.023 grad(E)=8.678 E(BOND)=540.835 E(ANGL)=273.170 | | E(DIHE)=2011.225 E(IMPR)=74.630 E(VDW )=1123.315 E(ELEC)=-18433.490 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=40.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.378 E(kin)=24.330 temperature=2.049 | | Etotal =81.899 grad(E)=0.744 E(BOND)=19.289 E(ANGL)=21.223 | | E(DIHE)=2.350 E(IMPR)=2.999 E(VDW )=8.931 E(ELEC)=57.087 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14191.481 E(kin)=299.151 temperature=25.197 | | Etotal =-14490.631 grad(E)=7.467 E(BOND)=539.677 E(ANGL)=256.275 | | E(DIHE)=2015.597 E(IMPR)=67.950 E(VDW )=1223.424 E(ELEC)=-18635.158 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=37.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14172.851 E(kin)=301.800 temperature=25.420 | | Etotal =-14474.651 grad(E)=7.795 E(BOND)=530.958 E(ANGL)=254.541 | | E(DIHE)=2012.004 E(IMPR)=68.300 E(VDW )=1199.120 E(ELEC)=-18582.469 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=38.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.692 E(kin)=5.905 temperature=0.497 | | Etotal =11.975 grad(E)=0.264 E(BOND)=15.581 E(ANGL)=4.828 | | E(DIHE)=3.422 E(IMPR)=2.246 E(VDW )=22.797 E(ELEC)=40.064 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=0.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14100.367 E(kin)=319.970 temperature=26.951 | | Etotal =-14420.337 grad(E)=8.236 E(BOND)=535.896 E(ANGL)=263.855 | | E(DIHE)=2011.615 E(IMPR)=71.465 E(VDW )=1161.217 E(ELEC)=-18507.980 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=39.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.776 E(kin)=25.368 temperature=2.137 | | Etotal =79.847 grad(E)=0.712 E(BOND)=18.215 E(ANGL)=17.990 | | E(DIHE)=2.961 E(IMPR)=4.127 E(VDW )=41.669 E(ELEC)=89.335 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14180.719 E(kin)=300.870 temperature=25.342 | | Etotal =-14481.589 grad(E)=7.641 E(BOND)=536.854 E(ANGL)=259.129 | | E(DIHE)=2011.456 E(IMPR)=67.206 E(VDW )=1194.075 E(ELEC)=-18594.268 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=39.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14187.081 E(kin)=295.619 temperature=24.900 | | Etotal =-14482.701 grad(E)=7.708 E(BOND)=529.854 E(ANGL)=256.364 | | E(DIHE)=2011.458 E(IMPR)=69.105 E(VDW )=1220.372 E(ELEC)=-18612.714 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=39.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.055 E(kin)=3.449 temperature=0.290 | | Etotal =5.579 grad(E)=0.162 E(BOND)=14.358 E(ANGL)=4.201 | | E(DIHE)=1.505 E(IMPR)=1.915 E(VDW )=13.422 E(ELEC)=20.311 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=1.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14129.272 E(kin)=311.853 temperature=26.267 | | Etotal =-14441.125 grad(E)=8.060 E(BOND)=533.882 E(ANGL)=261.358 | | E(DIHE)=2011.562 E(IMPR)=70.678 E(VDW )=1180.936 E(ELEC)=-18542.891 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=39.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.372 E(kin)=23.765 temperature=2.002 | | Etotal =71.589 grad(E)=0.639 E(BOND)=17.264 E(ANGL)=15.301 | | E(DIHE)=2.570 E(IMPR)=3.717 E(VDW )=44.668 E(ELEC)=88.857 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14162.309 E(kin)=288.393 temperature=24.291 | | Etotal =-14450.702 grad(E)=8.180 E(BOND)=549.747 E(ANGL)=263.047 | | E(DIHE)=2018.403 E(IMPR)=70.185 E(VDW )=1213.853 E(ELEC)=-18611.489 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=40.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14175.337 E(kin)=294.509 temperature=24.806 | | Etotal =-14469.846 grad(E)=7.777 E(BOND)=531.561 E(ANGL)=256.053 | | E(DIHE)=2015.079 E(IMPR)=69.062 E(VDW )=1192.614 E(ELEC)=-18576.801 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=38.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.197 E(kin)=3.695 temperature=0.311 | | Etotal =8.264 grad(E)=0.155 E(BOND)=15.680 E(ANGL)=3.387 | | E(DIHE)=2.077 E(IMPR)=1.510 E(VDW )=8.785 E(ELEC)=16.626 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=1.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14140.788 E(kin)=307.517 temperature=25.902 | | Etotal =-14448.305 grad(E)=7.989 E(BOND)=533.302 E(ANGL)=260.032 | | E(DIHE)=2012.442 E(IMPR)=70.274 E(VDW )=1183.855 E(ELEC)=-18551.369 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=39.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.344 E(kin)=21.986 temperature=1.852 | | Etotal =63.368 grad(E)=0.572 E(BOND)=16.912 E(ANGL)=13.555 | | E(DIHE)=2.890 E(IMPR)=3.380 E(VDW )=39.259 E(ELEC)=78.781 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.33099 -12.08831 -2.77505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 11949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14450.702 grad(E)=8.180 E(BOND)=549.747 E(ANGL)=263.047 | | E(DIHE)=2018.403 E(IMPR)=70.185 E(VDW )=1213.853 E(ELEC)=-18611.489 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=40.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14458.707 grad(E)=7.832 E(BOND)=545.740 E(ANGL)=259.383 | | E(DIHE)=2018.326 E(IMPR)=69.622 E(VDW )=1213.763 E(ELEC)=-18611.023 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=40.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14515.011 grad(E)=5.007 E(BOND)=516.040 E(ANGL)=233.994 | | E(DIHE)=2017.686 E(IMPR)=66.103 E(VDW )=1213.063 E(ELEC)=-18606.832 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=40.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14546.361 grad(E)=4.146 E(BOND)=493.049 E(ANGL)=221.504 | | E(DIHE)=2016.902 E(IMPR)=65.998 E(VDW )=1212.403 E(ELEC)=-18600.611 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=40.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14565.325 grad(E)=5.571 E(BOND)=474.245 E(ANGL)=216.311 | | E(DIHE)=2016.823 E(IMPR)=70.179 E(VDW )=1210.582 E(ELEC)=-18597.900 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=40.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14566.368 grad(E)=4.473 E(BOND)=476.815 E(ANGL)=216.998 | | E(DIHE)=2016.821 E(IMPR)=66.087 E(VDW )=1210.901 E(ELEC)=-18598.404 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14589.573 grad(E)=2.209 E(BOND)=465.829 E(ANGL)=212.463 | | E(DIHE)=2016.457 E(IMPR)=60.029 E(VDW )=1208.682 E(ELEC)=-18597.506 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=40.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14590.178 grad(E)=2.486 E(BOND)=465.374 E(ANGL)=212.313 | | E(DIHE)=2016.404 E(IMPR)=60.265 E(VDW )=1208.299 E(ELEC)=-18597.337 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=40.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14598.853 grad(E)=2.296 E(BOND)=462.647 E(ANGL)=210.165 | | E(DIHE)=2016.185 E(IMPR)=59.869 E(VDW )=1206.698 E(ELEC)=-18598.276 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=39.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14599.142 grad(E)=2.745 E(BOND)=462.343 E(ANGL)=209.870 | | E(DIHE)=2016.147 E(IMPR)=60.886 E(VDW )=1206.360 E(ELEC)=-18598.482 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=39.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14610.363 grad(E)=1.990 E(BOND)=460.432 E(ANGL)=207.359 | | E(DIHE)=2015.957 E(IMPR)=59.210 E(VDW )=1203.692 E(ELEC)=-18600.068 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=39.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14611.128 grad(E)=2.493 E(BOND)=460.674 E(ANGL)=207.027 | | E(DIHE)=2015.906 E(IMPR)=60.176 E(VDW )=1202.838 E(ELEC)=-18600.603 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=39.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14622.822 grad(E)=1.837 E(BOND)=459.042 E(ANGL)=204.885 | | E(DIHE)=2015.742 E(IMPR)=58.770 E(VDW )=1198.940 E(ELEC)=-18602.870 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=38.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14623.214 grad(E)=2.174 E(BOND)=459.317 E(ANGL)=204.874 | | E(DIHE)=2015.733 E(IMPR)=59.420 E(VDW )=1198.138 E(ELEC)=-18603.364 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=38.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-14632.583 grad(E)=2.837 E(BOND)=460.385 E(ANGL)=202.555 | | E(DIHE)=2015.465 E(IMPR)=59.948 E(VDW )=1194.495 E(ELEC)=-18607.673 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=38.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14632.588 grad(E)=2.900 E(BOND)=460.460 E(ANGL)=202.533 | | E(DIHE)=2015.461 E(IMPR)=60.073 E(VDW )=1194.419 E(ELEC)=-18607.768 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=38.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14642.291 grad(E)=2.530 E(BOND)=463.534 E(ANGL)=201.514 | | E(DIHE)=2015.190 E(IMPR)=59.095 E(VDW )=1190.915 E(ELEC)=-18614.148 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=37.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14642.303 grad(E)=2.619 E(BOND)=463.706 E(ANGL)=201.526 | | E(DIHE)=2015.182 E(IMPR)=59.273 E(VDW )=1190.799 E(ELEC)=-18614.377 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=37.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14652.915 grad(E)=1.778 E(BOND)=464.790 E(ANGL)=201.279 | | E(DIHE)=2015.006 E(IMPR)=58.083 E(VDW )=1188.181 E(ELEC)=-18621.458 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=37.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14654.301 grad(E)=2.329 E(BOND)=466.544 E(ANGL)=201.963 | | E(DIHE)=2014.994 E(IMPR)=59.237 E(VDW )=1187.005 E(ELEC)=-18625.090 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=37.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14663.413 grad(E)=2.216 E(BOND)=468.215 E(ANGL)=201.592 | | E(DIHE)=2014.822 E(IMPR)=59.154 E(VDW )=1184.582 E(ELEC)=-18632.910 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=37.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14663.428 grad(E)=2.129 E(BOND)=468.037 E(ANGL)=201.555 | | E(DIHE)=2014.827 E(IMPR)=58.977 E(VDW )=1184.662 E(ELEC)=-18632.610 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=37.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14667.286 grad(E)=2.745 E(BOND)=469.608 E(ANGL)=201.162 | | E(DIHE)=2014.568 E(IMPR)=60.404 E(VDW )=1183.468 E(ELEC)=-18637.500 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=37.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-14668.530 grad(E)=1.698 E(BOND)=468.558 E(ANGL)=200.977 | | E(DIHE)=2014.634 E(IMPR)=58.357 E(VDW )=1183.804 E(ELEC)=-18635.889 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=37.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14673.163 grad(E)=1.256 E(BOND)=467.902 E(ANGL)=200.523 | | E(DIHE)=2014.390 E(IMPR)=57.663 E(VDW )=1183.400 E(ELEC)=-18637.744 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=36.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-14674.205 grad(E)=1.789 E(BOND)=468.126 E(ANGL)=200.601 | | E(DIHE)=2014.229 E(IMPR)=58.310 E(VDW )=1183.168 E(ELEC)=-18639.128 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=36.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-14679.498 grad(E)=2.440 E(BOND)=466.843 E(ANGL)=200.568 | | E(DIHE)=2014.016 E(IMPR)=59.407 E(VDW )=1182.664 E(ELEC)=-18643.181 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=36.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14679.522 grad(E)=2.283 E(BOND)=466.853 E(ANGL)=200.522 | | E(DIHE)=2014.027 E(IMPR)=59.116 E(VDW )=1182.685 E(ELEC)=-18642.926 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=36.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14685.485 grad(E)=1.503 E(BOND)=465.812 E(ANGL)=201.390 | | E(DIHE)=2013.796 E(IMPR)=57.957 E(VDW )=1182.350 E(ELEC)=-18647.041 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=36.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14685.575 grad(E)=1.681 E(BOND)=465.846 E(ANGL)=201.624 | | E(DIHE)=2013.769 E(IMPR)=58.198 E(VDW )=1182.329 E(ELEC)=-18647.608 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=36.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14690.109 grad(E)=1.095 E(BOND)=464.057 E(ANGL)=201.140 | | E(DIHE)=2013.675 E(IMPR)=57.537 E(VDW )=1182.426 E(ELEC)=-18649.321 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=36.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14690.881 grad(E)=1.434 E(BOND)=463.665 E(ANGL)=201.241 | | E(DIHE)=2013.635 E(IMPR)=57.923 E(VDW )=1182.551 E(ELEC)=-18650.370 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=36.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14694.244 grad(E)=1.741 E(BOND)=462.159 E(ANGL)=200.637 | | E(DIHE)=2013.562 E(IMPR)=58.281 E(VDW )=1182.622 E(ELEC)=-18651.932 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=36.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14694.301 grad(E)=1.533 E(BOND)=462.246 E(ANGL)=200.642 | | E(DIHE)=2013.565 E(IMPR)=57.969 E(VDW )=1182.604 E(ELEC)=-18651.755 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=36.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-14697.976 grad(E)=1.736 E(BOND)=461.420 E(ANGL)=199.684 | | E(DIHE)=2013.366 E(IMPR)=58.484 E(VDW )=1182.783 E(ELEC)=-18654.069 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=36.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14697.996 grad(E)=1.871 E(BOND)=461.406 E(ANGL)=199.648 | | E(DIHE)=2013.351 E(IMPR)=58.695 E(VDW )=1182.805 E(ELEC)=-18654.253 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=36.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14702.573 grad(E)=1.204 E(BOND)=461.303 E(ANGL)=199.226 | | E(DIHE)=2013.273 E(IMPR)=57.560 E(VDW )=1183.311 E(ELEC)=-18657.618 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=36.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14702.849 grad(E)=1.470 E(BOND)=461.552 E(ANGL)=199.299 | | E(DIHE)=2013.262 E(IMPR)=57.803 E(VDW )=1183.510 E(ELEC)=-18658.663 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=36.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14706.725 grad(E)=1.220 E(BOND)=461.803 E(ANGL)=199.337 | | E(DIHE)=2013.350 E(IMPR)=57.199 E(VDW )=1184.322 E(ELEC)=-18663.251 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=36.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-14707.115 grad(E)=1.626 E(BOND)=462.294 E(ANGL)=199.612 | | E(DIHE)=2013.397 E(IMPR)=57.502 E(VDW )=1184.718 E(ELEC)=-18665.229 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=36.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-14709.504 grad(E)=2.070 E(BOND)=463.650 E(ANGL)=200.109 | | E(DIHE)=2013.107 E(IMPR)=57.920 E(VDW )=1186.244 E(ELEC)=-18671.196 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=36.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-14710.078 grad(E)=1.349 E(BOND)=463.007 E(ANGL)=199.806 | | E(DIHE)=2013.189 E(IMPR)=56.920 E(VDW )=1185.745 E(ELEC)=-18669.380 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=36.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-14713.119 grad(E)=0.896 E(BOND)=462.758 E(ANGL)=199.159 | | E(DIHE)=2013.048 E(IMPR)=56.496 E(VDW )=1186.574 E(ELEC)=-18671.733 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=36.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-14714.120 grad(E)=1.176 E(BOND)=463.317 E(ANGL)=199.005 | | E(DIHE)=2012.922 E(IMPR)=56.654 E(VDW )=1187.471 E(ELEC)=-18674.048 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-14717.275 grad(E)=1.314 E(BOND)=463.607 E(ANGL)=198.265 | | E(DIHE)=2012.684 E(IMPR)=56.529 E(VDW )=1188.911 E(ELEC)=-18678.180 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=37.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-14717.277 grad(E)=1.348 E(BOND)=463.640 E(ANGL)=198.261 | | E(DIHE)=2012.679 E(IMPR)=56.561 E(VDW )=1188.951 E(ELEC)=-18678.287 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=37.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-14718.395 grad(E)=2.322 E(BOND)=464.952 E(ANGL)=198.453 | | E(DIHE)=2012.359 E(IMPR)=57.923 E(VDW )=1190.293 E(ELEC)=-18683.503 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=37.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-14719.195 grad(E)=1.309 E(BOND)=464.248 E(ANGL)=198.243 | | E(DIHE)=2012.476 E(IMPR)=56.519 E(VDW )=1189.741 E(ELEC)=-18681.461 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=37.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-14721.633 grad(E)=0.901 E(BOND)=464.510 E(ANGL)=198.232 | | E(DIHE)=2012.323 E(IMPR)=56.385 E(VDW )=1190.449 E(ELEC)=-18684.474 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=37.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-14721.959 grad(E)=1.189 E(BOND)=464.893 E(ANGL)=198.389 | | E(DIHE)=2012.261 E(IMPR)=56.797 E(VDW )=1190.847 E(ELEC)=-18686.046 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=37.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-14724.843 grad(E)=0.908 E(BOND)=464.039 E(ANGL)=198.418 | | E(DIHE)=2012.059 E(IMPR)=56.328 E(VDW )=1191.878 E(ELEC)=-18688.456 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=37.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-14725.064 grad(E)=1.160 E(BOND)=463.994 E(ANGL)=198.595 | | E(DIHE)=2012.005 E(IMPR)=56.489 E(VDW )=1192.281 E(ELEC)=-18689.328 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=37.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-14726.901 grad(E)=1.829 E(BOND)=462.221 E(ANGL)=198.070 | | E(DIHE)=2012.045 E(IMPR)=56.955 E(VDW )=1193.992 E(ELEC)=-18691.393 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=37.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-14727.206 grad(E)=1.290 E(BOND)=462.521 E(ANGL)=198.088 | | E(DIHE)=2012.029 E(IMPR)=56.367 E(VDW )=1193.502 E(ELEC)=-18690.829 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=37.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-14728.797 grad(E)=1.275 E(BOND)=461.729 E(ANGL)=197.863 | | E(DIHE)=2011.958 E(IMPR)=56.230 E(VDW )=1194.705 E(ELEC)=-18692.519 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=37.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-14728.910 grad(E)=0.979 E(BOND)=461.794 E(ANGL)=197.851 | | E(DIHE)=2011.969 E(IMPR)=55.993 E(VDW )=1194.449 E(ELEC)=-18692.174 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=37.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.353 grad(E)=0.729 E(BOND)=461.926 E(ANGL)=197.635 | | E(DIHE)=2011.862 E(IMPR)=56.020 E(VDW )=1194.957 E(ELEC)=-18693.802 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=37.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-14730.771 grad(E)=1.068 E(BOND)=462.291 E(ANGL)=197.605 | | E(DIHE)=2011.773 E(IMPR)=56.473 E(VDW )=1195.438 E(ELEC)=-18695.268 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=37.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-14732.079 grad(E)=1.379 E(BOND)=462.985 E(ANGL)=197.734 | | E(DIHE)=2011.698 E(IMPR)=56.843 E(VDW )=1196.390 E(ELEC)=-18698.460 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=37.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-14732.205 grad(E)=1.035 E(BOND)=462.757 E(ANGL)=197.653 | | E(DIHE)=2011.713 E(IMPR)=56.469 E(VDW )=1196.163 E(ELEC)=-18697.730 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-14734.089 grad(E)=0.694 E(BOND)=462.640 E(ANGL)=197.528 | | E(DIHE)=2011.566 E(IMPR)=56.198 E(VDW )=1196.866 E(ELEC)=-18699.695 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=37.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-14734.451 grad(E)=0.929 E(BOND)=462.837 E(ANGL)=197.651 | | E(DIHE)=2011.474 E(IMPR)=56.383 E(VDW )=1197.368 E(ELEC)=-18701.009 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=37.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-14735.987 grad(E)=1.286 E(BOND)=462.850 E(ANGL)=197.441 | | E(DIHE)=2011.334 E(IMPR)=56.696 E(VDW )=1198.501 E(ELEC)=-18703.569 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=37.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-14736.023 grad(E)=1.112 E(BOND)=462.792 E(ANGL)=197.428 | | E(DIHE)=2011.350 E(IMPR)=56.527 E(VDW )=1198.346 E(ELEC)=-18703.235 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=37.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-14737.117 grad(E)=1.195 E(BOND)=463.405 E(ANGL)=197.475 | | E(DIHE)=2011.191 E(IMPR)=56.645 E(VDW )=1199.437 E(ELEC)=-18705.920 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=37.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-14737.229 grad(E)=0.880 E(BOND)=463.193 E(ANGL)=197.422 | | E(DIHE)=2011.226 E(IMPR)=56.376 E(VDW )=1199.175 E(ELEC)=-18705.295 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=37.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-14738.425 grad(E)=0.641 E(BOND)=463.603 E(ANGL)=197.523 | | E(DIHE)=2011.092 E(IMPR)=56.145 E(VDW )=1199.705 E(ELEC)=-18707.161 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=37.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-14739.050 grad(E)=0.922 E(BOND)=464.526 E(ANGL)=197.900 | | E(DIHE)=2010.919 E(IMPR)=56.235 E(VDW )=1200.492 E(ELEC)=-18709.798 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-14740.461 grad(E)=1.221 E(BOND)=464.708 E(ANGL)=197.979 | | E(DIHE)=2010.946 E(IMPR)=56.200 E(VDW )=1202.107 E(ELEC)=-18713.262 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=37.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-14740.537 grad(E)=0.981 E(BOND)=464.597 E(ANGL)=197.912 | | E(DIHE)=2010.936 E(IMPR)=56.019 E(VDW )=1201.799 E(ELEC)=-18712.625 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=37.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-14741.837 grad(E)=0.995 E(BOND)=464.075 E(ANGL)=197.748 | | E(DIHE)=2010.876 E(IMPR)=55.993 E(VDW )=1203.177 E(ELEC)=-18714.656 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=37.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-14741.858 grad(E)=0.878 E(BOND)=464.095 E(ANGL)=197.742 | | E(DIHE)=2010.882 E(IMPR)=55.901 E(VDW )=1203.019 E(ELEC)=-18714.431 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=37.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-14743.149 grad(E)=0.700 E(BOND)=463.424 E(ANGL)=197.601 | | E(DIHE)=2010.795 E(IMPR)=55.772 E(VDW )=1203.999 E(ELEC)=-18715.640 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=37.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-14743.216 grad(E)=0.865 E(BOND)=463.306 E(ANGL)=197.612 | | E(DIHE)=2010.776 E(IMPR)=55.892 E(VDW )=1204.287 E(ELEC)=-18715.983 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=37.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-14744.263 grad(E)=1.142 E(BOND)=463.233 E(ANGL)=197.363 | | E(DIHE)=2010.587 E(IMPR)=56.375 E(VDW )=1205.575 E(ELEC)=-18718.263 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=37.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-14744.309 grad(E)=0.935 E(BOND)=463.198 E(ANGL)=197.374 | | E(DIHE)=2010.617 E(IMPR)=56.157 E(VDW )=1205.349 E(ELEC)=-18717.875 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-14745.226 grad(E)=0.879 E(BOND)=463.437 E(ANGL)=197.400 | | E(DIHE)=2010.483 E(IMPR)=56.352 E(VDW )=1206.378 E(ELEC)=-18720.172 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=37.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-14745.251 grad(E)=0.746 E(BOND)=463.375 E(ANGL)=197.377 | | E(DIHE)=2010.500 E(IMPR)=56.228 E(VDW )=1206.232 E(ELEC)=-18719.855 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-14746.156 grad(E)=0.530 E(BOND)=463.198 E(ANGL)=197.280 | | E(DIHE)=2010.511 E(IMPR)=56.137 E(VDW )=1206.849 E(ELEC)=-18721.040 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=37.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-14746.476 grad(E)=0.753 E(BOND)=463.212 E(ANGL)=197.313 | | E(DIHE)=2010.528 E(IMPR)=56.295 E(VDW )=1207.511 E(ELEC)=-18722.276 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=37.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-14747.457 grad(E)=1.075 E(BOND)=462.567 E(ANGL)=197.087 | | E(DIHE)=2010.304 E(IMPR)=56.542 E(VDW )=1209.110 E(ELEC)=-18723.906 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=37.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-14747.497 grad(E)=0.888 E(BOND)=462.632 E(ANGL)=197.094 | | E(DIHE)=2010.339 E(IMPR)=56.380 E(VDW )=1208.839 E(ELEC)=-18723.636 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-14748.595 grad(E)=0.762 E(BOND)=462.375 E(ANGL)=196.869 | | E(DIHE)=2010.166 E(IMPR)=56.325 E(VDW )=1210.311 E(ELEC)=-18725.428 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=37.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-14748.601 grad(E)=0.820 E(BOND)=462.373 E(ANGL)=196.863 | | E(DIHE)=2010.153 E(IMPR)=56.366 E(VDW )=1210.431 E(ELEC)=-18725.572 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=37.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-14749.644 grad(E)=0.760 E(BOND)=462.742 E(ANGL)=196.889 | | E(DIHE)=2010.012 E(IMPR)=56.305 E(VDW )=1211.780 E(ELEC)=-18728.226 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=37.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.657 grad(E)=0.845 E(BOND)=462.811 E(ANGL)=196.910 | | E(DIHE)=2009.996 E(IMPR)=56.364 E(VDW )=1211.945 E(ELEC)=-18728.544 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=37.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-14750.524 grad(E)=0.938 E(BOND)=463.592 E(ANGL)=197.169 | | E(DIHE)=2009.881 E(IMPR)=56.183 E(VDW )=1213.567 E(ELEC)=-18731.924 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-14750.553 grad(E)=0.786 E(BOND)=463.440 E(ANGL)=197.105 | | E(DIHE)=2009.898 E(IMPR)=56.116 E(VDW )=1213.318 E(ELEC)=-18731.414 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=37.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-14751.412 grad(E)=0.618 E(BOND)=463.987 E(ANGL)=197.277 | | E(DIHE)=2009.802 E(IMPR)=55.860 E(VDW )=1214.564 E(ELEC)=-18733.962 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=37.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-14751.422 grad(E)=0.687 E(BOND)=464.076 E(ANGL)=197.312 | | E(DIHE)=2009.791 E(IMPR)=55.884 E(VDW )=1214.720 E(ELEC)=-18734.277 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=37.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-14752.346 grad(E)=0.486 E(BOND)=464.160 E(ANGL)=197.075 | | E(DIHE)=2009.685 E(IMPR)=55.765 E(VDW )=1215.823 E(ELEC)=-18735.904 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=37.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-14752.510 grad(E)=0.665 E(BOND)=464.362 E(ANGL)=197.023 | | E(DIHE)=2009.623 E(IMPR)=55.835 E(VDW )=1216.537 E(ELEC)=-18736.934 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=37.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-14753.413 grad(E)=1.015 E(BOND)=464.207 E(ANGL)=196.721 | | E(DIHE)=2009.546 E(IMPR)=56.175 E(VDW )=1218.047 E(ELEC)=-18739.239 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=37.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-14753.425 grad(E)=0.910 E(BOND)=464.195 E(ANGL)=196.735 | | E(DIHE)=2009.553 E(IMPR)=56.087 E(VDW )=1217.891 E(ELEC)=-18739.006 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=37.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-14754.229 grad(E)=0.782 E(BOND)=464.455 E(ANGL)=196.753 | | E(DIHE)=2009.494 E(IMPR)=56.066 E(VDW )=1219.229 E(ELEC)=-18741.458 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=37.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-14754.241 grad(E)=0.691 E(BOND)=464.407 E(ANGL)=196.736 | | E(DIHE)=2009.500 E(IMPR)=56.009 E(VDW )=1219.082 E(ELEC)=-18741.194 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=37.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-14754.998 grad(E)=0.487 E(BOND)=464.489 E(ANGL)=196.731 | | E(DIHE)=2009.443 E(IMPR)=55.970 E(VDW )=1219.760 E(ELEC)=-18742.596 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=37.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0003 ----------------------- | Etotal =-14755.445 grad(E)=0.631 E(BOND)=464.897 E(ANGL)=196.912 | | E(DIHE)=2009.363 E(IMPR)=56.120 E(VDW )=1220.844 E(ELEC)=-18744.777 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=37.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-14756.290 grad(E)=0.817 E(BOND)=464.769 E(ANGL)=196.532 | | E(DIHE)=2009.358 E(IMPR)=56.414 E(VDW )=1222.449 E(ELEC)=-18746.844 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=37.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-14756.311 grad(E)=0.700 E(BOND)=464.747 E(ANGL)=196.560 | | E(DIHE)=2009.357 E(IMPR)=56.309 E(VDW )=1222.226 E(ELEC)=-18746.562 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=37.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-14756.850 grad(E)=0.963 E(BOND)=464.171 E(ANGL)=196.391 | | E(DIHE)=2009.304 E(IMPR)=56.433 E(VDW )=1223.743 E(ELEC)=-18747.876 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=37.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-14756.940 grad(E)=0.671 E(BOND)=464.283 E(ANGL)=196.405 | | E(DIHE)=2009.317 E(IMPR)=56.247 E(VDW )=1223.322 E(ELEC)=-18747.517 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=37.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-14757.693 grad(E)=0.513 E(BOND)=463.916 E(ANGL)=196.606 | | E(DIHE)=2009.200 E(IMPR)=56.102 E(VDW )=1224.364 E(ELEC)=-18748.887 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=37.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-14757.770 grad(E)=0.675 E(BOND)=463.826 E(ANGL)=196.740 | | E(DIHE)=2009.152 E(IMPR)=56.157 E(VDW )=1224.826 E(ELEC)=-18749.484 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=37.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-14758.373 grad(E)=0.994 E(BOND)=463.992 E(ANGL)=197.024 | | E(DIHE)=2009.107 E(IMPR)=56.399 E(VDW )=1226.460 E(ELEC)=-18752.292 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=37.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-14758.422 grad(E)=0.768 E(BOND)=463.923 E(ANGL)=196.941 | | E(DIHE)=2009.115 E(IMPR)=56.234 E(VDW )=1226.106 E(ELEC)=-18751.693 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=37.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-14759.158 grad(E)=0.561 E(BOND)=464.238 E(ANGL)=197.048 | | E(DIHE)=2009.087 E(IMPR)=56.198 E(VDW )=1227.393 E(ELEC)=-18754.009 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=37.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.171 grad(E)=0.635 E(BOND)=464.308 E(ANGL)=197.079 | | E(DIHE)=2009.083 E(IMPR)=56.246 E(VDW )=1227.587 E(ELEC)=-18754.354 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=37.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-14759.883 grad(E)=0.448 E(BOND)=464.275 E(ANGL)=196.833 | | E(DIHE)=2009.023 E(IMPR)=56.270 E(VDW )=1228.595 E(ELEC)=-18755.816 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=37.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-14760.013 grad(E)=0.612 E(BOND)=464.345 E(ANGL)=196.743 | | E(DIHE)=2008.990 E(IMPR)=56.431 E(VDW )=1229.256 E(ELEC)=-18756.758 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=37.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-14760.722 grad(E)=0.729 E(BOND)=464.283 E(ANGL)=196.525 | | E(DIHE)=2009.127 E(IMPR)=56.227 E(VDW )=1230.790 E(ELEC)=-18758.752 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=37.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-14760.729 grad(E)=0.663 E(BOND)=464.271 E(ANGL)=196.533 | | E(DIHE)=2009.115 E(IMPR)=56.210 E(VDW )=1230.655 E(ELEC)=-18758.578 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=37.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-14761.125 grad(E)=0.989 E(BOND)=464.710 E(ANGL)=196.610 | | E(DIHE)=2009.239 E(IMPR)=56.257 E(VDW )=1232.001 E(ELEC)=-18760.984 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=37.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-14761.224 grad(E)=0.653 E(BOND)=464.537 E(ANGL)=196.562 | | E(DIHE)=2009.199 E(IMPR)=56.091 E(VDW )=1231.581 E(ELEC)=-18760.242 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=37.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-14761.869 grad(E)=0.453 E(BOND)=464.935 E(ANGL)=196.801 | | E(DIHE)=2009.191 E(IMPR)=55.929 E(VDW )=1232.358 E(ELEC)=-18762.070 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=37.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-14761.956 grad(E)=0.600 E(BOND)=465.216 E(ANGL)=196.976 | | E(DIHE)=2009.189 E(IMPR)=55.957 E(VDW )=1232.772 E(ELEC)=-18763.025 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=37.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-14762.598 grad(E)=0.685 E(BOND)=465.571 E(ANGL)=197.050 | | E(DIHE)=2009.184 E(IMPR)=55.938 E(VDW )=1233.703 E(ELEC)=-18765.078 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=37.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-14762.599 grad(E)=0.713 E(BOND)=465.591 E(ANGL)=197.057 | | E(DIHE)=2009.184 E(IMPR)=55.952 E(VDW )=1233.743 E(ELEC)=-18765.164 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=37.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-14763.315 grad(E)=0.536 E(BOND)=465.666 E(ANGL)=196.858 | | E(DIHE)=2009.203 E(IMPR)=55.763 E(VDW )=1234.711 E(ELEC)=-18766.610 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=37.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-14763.324 grad(E)=0.598 E(BOND)=465.697 E(ANGL)=196.846 | | E(DIHE)=2009.206 E(IMPR)=55.782 E(VDW )=1234.836 E(ELEC)=-18766.792 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=37.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-14763.971 grad(E)=0.492 E(BOND)=465.341 E(ANGL)=196.514 | | E(DIHE)=2009.153 E(IMPR)=55.923 E(VDW )=1235.550 E(ELEC)=-18767.402 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-14764.022 grad(E)=0.637 E(BOND)=465.264 E(ANGL)=196.426 | | E(DIHE)=2009.135 E(IMPR)=56.062 E(VDW )=1235.820 E(ELEC)=-18767.627 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=37.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-14764.345 grad(E)=0.986 E(BOND)=464.925 E(ANGL)=196.570 | | E(DIHE)=2008.988 E(IMPR)=56.490 E(VDW )=1236.655 E(ELEC)=-18768.755 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-14764.476 grad(E)=0.602 E(BOND)=464.998 E(ANGL)=196.492 | | E(DIHE)=2009.038 E(IMPR)=56.178 E(VDW )=1236.359 E(ELEC)=-18768.362 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=37.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-14764.975 grad(E)=0.448 E(BOND)=464.718 E(ANGL)=196.765 | | E(DIHE)=2008.952 E(IMPR)=56.095 E(VDW )=1236.781 E(ELEC)=-18769.151 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=37.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-14765.002 grad(E)=0.552 E(BOND)=464.666 E(ANGL)=196.864 | | E(DIHE)=2008.928 E(IMPR)=56.136 E(VDW )=1236.907 E(ELEC)=-18769.380 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-14765.560 grad(E)=0.411 E(BOND)=464.495 E(ANGL)=197.138 | | E(DIHE)=2008.831 E(IMPR)=55.912 E(VDW )=1237.396 E(ELEC)=-18770.281 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-14765.604 grad(E)=0.524 E(BOND)=464.478 E(ANGL)=197.269 | | E(DIHE)=2008.797 E(IMPR)=55.907 E(VDW )=1237.580 E(ELEC)=-18770.612 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=37.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-14766.213 grad(E)=0.527 E(BOND)=464.379 E(ANGL)=197.252 | | E(DIHE)=2008.712 E(IMPR)=55.963 E(VDW )=1238.139 E(ELEC)=-18771.502 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=37.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-14766.222 grad(E)=0.593 E(BOND)=464.389 E(ANGL)=197.265 | | E(DIHE)=2008.701 E(IMPR)=56.000 E(VDW )=1238.216 E(ELEC)=-18771.622 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=37.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-14766.595 grad(E)=0.840 E(BOND)=464.484 E(ANGL)=197.235 | | E(DIHE)=2008.549 E(IMPR)=56.227 E(VDW )=1238.838 E(ELEC)=-18772.706 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=37.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-14766.665 grad(E)=0.578 E(BOND)=464.429 E(ANGL)=197.223 | | E(DIHE)=2008.591 E(IMPR)=56.042 E(VDW )=1238.658 E(ELEC)=-18772.399 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=37.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-14767.221 grad(E)=0.410 E(BOND)=464.546 E(ANGL)=197.223 | | E(DIHE)=2008.576 E(IMPR)=55.913 E(VDW )=1239.097 E(ELEC)=-18773.434 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-14767.287 grad(E)=0.541 E(BOND)=464.668 E(ANGL)=197.269 | | E(DIHE)=2008.570 E(IMPR)=55.930 E(VDW )=1239.314 E(ELEC)=-18773.931 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=37.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-14767.636 grad(E)=0.857 E(BOND)=465.243 E(ANGL)=197.411 | | E(DIHE)=2008.550 E(IMPR)=56.143 E(VDW )=1239.895 E(ELEC)=-18775.742 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=37.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-14767.687 grad(E)=0.616 E(BOND)=465.066 E(ANGL)=197.357 | | E(DIHE)=2008.554 E(IMPR)=55.991 E(VDW )=1239.740 E(ELEC)=-18775.266 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-14768.170 grad(E)=0.407 E(BOND)=465.462 E(ANGL)=197.365 | | E(DIHE)=2008.540 E(IMPR)=56.003 E(VDW )=1240.138 E(ELEC)=-18776.461 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=37.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-14768.190 grad(E)=0.486 E(BOND)=465.592 E(ANGL)=197.386 | | E(DIHE)=2008.537 E(IMPR)=56.055 E(VDW )=1240.242 E(ELEC)=-18776.766 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=37.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-14768.631 grad(E)=0.355 E(BOND)=465.614 E(ANGL)=197.173 | | E(DIHE)=2008.673 E(IMPR)=55.984 E(VDW )=1240.530 E(ELEC)=-18777.366 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=37.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-14768.719 grad(E)=0.496 E(BOND)=465.692 E(ANGL)=197.069 | | E(DIHE)=2008.769 E(IMPR)=56.033 E(VDW )=1240.733 E(ELEC)=-18777.776 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=37.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-14769.201 grad(E)=0.611 E(BOND)=465.687 E(ANGL)=196.916 | | E(DIHE)=2008.797 E(IMPR)=56.063 E(VDW )=1241.239 E(ELEC)=-18778.764 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=37.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-14769.204 grad(E)=0.561 E(BOND)=465.676 E(ANGL)=196.920 | | E(DIHE)=2008.795 E(IMPR)=56.039 E(VDW )=1241.198 E(ELEC)=-18778.685 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-14769.526 grad(E)=0.769 E(BOND)=465.705 E(ANGL)=196.981 | | E(DIHE)=2008.794 E(IMPR)=56.164 E(VDW )=1241.719 E(ELEC)=-18779.701 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=37.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-14769.567 grad(E)=0.556 E(BOND)=465.677 E(ANGL)=196.951 | | E(DIHE)=2008.794 E(IMPR)=56.049 E(VDW )=1241.585 E(ELEC)=-18779.445 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=37.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-14770.023 grad(E)=0.369 E(BOND)=465.775 E(ANGL)=197.104 | | E(DIHE)=2008.763 E(IMPR)=56.009 E(VDW )=1241.969 E(ELEC)=-18780.361 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=37.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-14770.062 grad(E)=0.464 E(BOND)=465.855 E(ANGL)=197.191 | | E(DIHE)=2008.753 E(IMPR)=56.053 E(VDW )=1242.121 E(ELEC)=-18780.716 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=37.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-14770.452 grad(E)=0.484 E(BOND)=465.742 E(ANGL)=197.057 | | E(DIHE)=2008.749 E(IMPR)=56.029 E(VDW )=1242.497 E(ELEC)=-18781.233 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=37.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-14770.460 grad(E)=0.554 E(BOND)=465.737 E(ANGL)=197.044 | | E(DIHE)=2008.749 E(IMPR)=56.055 E(VDW )=1242.557 E(ELEC)=-18781.313 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=37.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-14770.846 grad(E)=0.462 E(BOND)=465.487 E(ANGL)=196.951 | | E(DIHE)=2008.762 E(IMPR)=55.793 E(VDW )=1243.006 E(ELEC)=-18781.673 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=37.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-14770.847 grad(E)=0.449 E(BOND)=465.491 E(ANGL)=196.952 | | E(DIHE)=2008.762 E(IMPR)=55.794 E(VDW )=1242.994 E(ELEC)=-18781.664 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=37.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-14771.216 grad(E)=0.347 E(BOND)=465.249 E(ANGL)=196.990 | | E(DIHE)=2008.677 E(IMPR)=55.661 E(VDW )=1243.290 E(ELEC)=-18781.946 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-14771.314 grad(E)=0.516 E(BOND)=465.118 E(ANGL)=197.066 | | E(DIHE)=2008.609 E(IMPR)=55.633 E(VDW )=1243.545 E(ELEC)=-18782.182 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=37.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-14771.476 grad(E)=0.903 E(BOND)=465.162 E(ANGL)=197.298 | | E(DIHE)=2008.534 E(IMPR)=55.726 E(VDW )=1244.024 E(ELEC)=-18783.080 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=37.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-14771.597 grad(E)=0.507 E(BOND)=465.119 E(ANGL)=197.187 | | E(DIHE)=2008.563 E(IMPR)=55.554 E(VDW )=1243.832 E(ELEC)=-18782.726 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=37.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-14771.974 grad(E)=0.332 E(BOND)=465.295 E(ANGL)=197.146 | | E(DIHE)=2008.599 E(IMPR)=55.588 E(VDW )=1244.074 E(ELEC)=-18783.509 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=37.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-14772.041 grad(E)=0.437 E(BOND)=465.460 E(ANGL)=197.154 | | E(DIHE)=2008.623 E(IMPR)=55.683 E(VDW )=1244.231 E(ELEC)=-18784.002 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=37.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-14772.440 grad(E)=0.353 E(BOND)=465.571 E(ANGL)=197.085 | | E(DIHE)=2008.578 E(IMPR)=55.836 E(VDW )=1244.422 E(ELEC)=-18784.808 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=37.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-14772.458 grad(E)=0.430 E(BOND)=465.626 E(ANGL)=197.083 | | E(DIHE)=2008.567 E(IMPR)=55.915 E(VDW )=1244.474 E(ELEC)=-18785.017 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=37.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-14772.840 grad(E)=0.484 E(BOND)=465.713 E(ANGL)=196.869 | | E(DIHE)=2008.476 E(IMPR)=56.043 E(VDW )=1244.786 E(ELEC)=-18785.602 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=37.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-14772.841 grad(E)=0.460 E(BOND)=465.703 E(ANGL)=196.876 | | E(DIHE)=2008.480 E(IMPR)=56.027 E(VDW )=1244.770 E(ELEC)=-18785.574 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=37.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-14773.069 grad(E)=0.700 E(BOND)=466.019 E(ANGL)=196.885 | | E(DIHE)=2008.452 E(IMPR)=56.194 E(VDW )=1245.090 E(ELEC)=-18786.454 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=37.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-14773.114 grad(E)=0.481 E(BOND)=465.909 E(ANGL)=196.869 | | E(DIHE)=2008.460 E(IMPR)=56.072 E(VDW )=1244.996 E(ELEC)=-18786.201 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=37.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-14773.436 grad(E)=0.366 E(BOND)=466.200 E(ANGL)=197.050 | | E(DIHE)=2008.515 E(IMPR)=55.973 E(VDW )=1245.240 E(ELEC)=-18787.115 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=37.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-14773.446 grad(E)=0.432 E(BOND)=466.278 E(ANGL)=197.100 | | E(DIHE)=2008.528 E(IMPR)=55.982 E(VDW )=1245.294 E(ELEC)=-18787.313 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=37.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-14773.749 grad(E)=0.428 E(BOND)=466.292 E(ANGL)=197.326 | | E(DIHE)=2008.602 E(IMPR)=55.831 E(VDW )=1245.518 E(ELEC)=-18788.026 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=37.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-14773.754 grad(E)=0.484 E(BOND)=466.302 E(ANGL)=197.364 | | E(DIHE)=2008.613 E(IMPR)=55.832 E(VDW )=1245.550 E(ELEC)=-18788.126 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=37.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-14774.082 grad(E)=0.390 E(BOND)=466.201 E(ANGL)=197.502 | | E(DIHE)=2008.601 E(IMPR)=55.747 E(VDW )=1245.794 E(ELEC)=-18788.688 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=37.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.083 grad(E)=0.416 E(BOND)=466.200 E(ANGL)=197.515 | | E(DIHE)=2008.600 E(IMPR)=55.753 E(VDW )=1245.811 E(ELEC)=-18788.727 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=37.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-14774.393 grad(E)=0.320 E(BOND)=466.044 E(ANGL)=197.311 | | E(DIHE)=2008.578 E(IMPR)=55.758 E(VDW )=1246.037 E(ELEC)=-18788.854 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=37.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-14774.418 grad(E)=0.412 E(BOND)=466.011 E(ANGL)=197.251 | | E(DIHE)=2008.570 E(IMPR)=55.803 E(VDW )=1246.123 E(ELEC)=-18788.900 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=37.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-14774.694 grad(E)=0.541 E(BOND)=465.908 E(ANGL)=197.022 | | E(DIHE)=2008.510 E(IMPR)=55.818 E(VDW )=1246.428 E(ELEC)=-18789.134 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=37.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.701 grad(E)=0.464 E(BOND)=465.912 E(ANGL)=197.046 | | E(DIHE)=2008.518 E(IMPR)=55.790 E(VDW )=1246.386 E(ELEC)=-18789.103 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=37.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-14774.948 grad(E)=0.490 E(BOND)=465.962 E(ANGL)=196.948 | | E(DIHE)=2008.447 E(IMPR)=55.807 E(VDW )=1246.583 E(ELEC)=-18789.541 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=37.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.952 grad(E)=0.433 E(BOND)=465.951 E(ANGL)=196.955 | | E(DIHE)=2008.455 E(IMPR)=55.785 E(VDW )=1246.561 E(ELEC)=-18789.493 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-14775.237 grad(E)=0.293 E(BOND)=465.960 E(ANGL)=196.983 | | E(DIHE)=2008.382 E(IMPR)=55.684 E(VDW )=1246.623 E(ELEC)=-18789.749 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=37.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-14775.264 grad(E)=0.374 E(BOND)=465.989 E(ANGL)=197.011 | | E(DIHE)=2008.352 E(IMPR)=55.688 E(VDW )=1246.651 E(ELEC)=-18789.855 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=37.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-14775.539 grad(E)=0.365 E(BOND)=465.962 E(ANGL)=196.938 | | E(DIHE)=2008.240 E(IMPR)=55.712 E(VDW )=1246.703 E(ELEC)=-18789.903 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=37.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-14775.549 grad(E)=0.440 E(BOND)=465.971 E(ANGL)=196.931 | | E(DIHE)=2008.215 E(IMPR)=55.743 E(VDW )=1246.716 E(ELEC)=-18789.914 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=37.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-14775.771 grad(E)=0.490 E(BOND)=466.024 E(ANGL)=196.831 | | E(DIHE)=2008.172 E(IMPR)=55.749 E(VDW )=1246.774 E(ELEC)=-18790.048 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-14775.783 grad(E)=0.392 E(BOND)=466.005 E(ANGL)=196.842 | | E(DIHE)=2008.179 E(IMPR)=55.713 E(VDW )=1246.763 E(ELEC)=-18790.024 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=37.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-14776.045 grad(E)=0.295 E(BOND)=466.100 E(ANGL)=196.683 | | E(DIHE)=2008.138 E(IMPR)=55.717 E(VDW )=1246.796 E(ELEC)=-18790.272 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=37.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-14776.099 grad(E)=0.420 E(BOND)=466.209 E(ANGL)=196.600 | | E(DIHE)=2008.110 E(IMPR)=55.768 E(VDW )=1246.822 E(ELEC)=-18790.445 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=37.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-14776.198 grad(E)=0.757 E(BOND)=466.650 E(ANGL)=196.555 | | E(DIHE)=2007.958 E(IMPR)=56.025 E(VDW )=1246.804 E(ELEC)=-18791.085 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=37.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-14776.286 grad(E)=0.415 E(BOND)=466.454 E(ANGL)=196.561 | | E(DIHE)=2008.019 E(IMPR)=55.825 E(VDW )=1246.810 E(ELEC)=-18790.826 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=37.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-14776.549 grad(E)=0.264 E(BOND)=466.660 E(ANGL)=196.521 | | E(DIHE)=2007.968 E(IMPR)=55.822 E(VDW )=1246.788 E(ELEC)=-18791.172 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=37.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-14776.609 grad(E)=0.340 E(BOND)=466.867 E(ANGL)=196.522 | | E(DIHE)=2007.931 E(IMPR)=55.865 E(VDW )=1246.775 E(ELEC)=-18791.432 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=37.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-14776.877 grad(E)=0.300 E(BOND)=466.567 E(ANGL)=196.364 | | E(DIHE)=2007.930 E(IMPR)=55.737 E(VDW )=1246.707 E(ELEC)=-18791.138 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=37.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-14776.893 grad(E)=0.379 E(BOND)=466.494 E(ANGL)=196.330 | | E(DIHE)=2007.931 E(IMPR)=55.723 E(VDW )=1246.687 E(ELEC)=-18791.045 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=37.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-14777.093 grad(E)=0.543 E(BOND)=465.979 E(ANGL)=196.160 | | E(DIHE)=2007.901 E(IMPR)=55.692 E(VDW )=1246.594 E(ELEC)=-18790.502 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=37.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-14777.112 grad(E)=0.409 E(BOND)=466.084 E(ANGL)=196.190 | | E(DIHE)=2007.907 E(IMPR)=55.659 E(VDW )=1246.614 E(ELEC)=-18790.628 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=37.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-14777.339 grad(E)=0.365 E(BOND)=465.856 E(ANGL)=196.161 | | E(DIHE)=2007.871 E(IMPR)=55.644 E(VDW )=1246.489 E(ELEC)=-18790.435 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=37.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-14777.340 grad(E)=0.379 E(BOND)=465.850 E(ANGL)=196.161 | | E(DIHE)=2007.869 E(IMPR)=55.648 E(VDW )=1246.484 E(ELEC)=-18790.427 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=37.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-14777.569 grad(E)=0.342 E(BOND)=465.862 E(ANGL)=196.232 | | E(DIHE)=2007.911 E(IMPR)=55.555 E(VDW )=1246.258 E(ELEC)=-18790.454 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=37.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-14777.576 grad(E)=0.406 E(BOND)=465.875 E(ANGL)=196.253 | | E(DIHE)=2007.920 E(IMPR)=55.558 E(VDW )=1246.211 E(ELEC)=-18790.459 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=37.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-14777.777 grad(E)=0.443 E(BOND)=465.966 E(ANGL)=196.181 | | E(DIHE)=2007.948 E(IMPR)=55.552 E(VDW )=1245.856 E(ELEC)=-18790.377 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=37.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-14777.782 grad(E)=0.384 E(BOND)=465.948 E(ANGL)=196.186 | | E(DIHE)=2007.944 E(IMPR)=55.534 E(VDW )=1245.900 E(ELEC)=-18790.387 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=37.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-14778.022 grad(E)=0.263 E(BOND)=465.827 E(ANGL)=195.941 | | E(DIHE)=2007.888 E(IMPR)=55.543 E(VDW )=1245.606 E(ELEC)=-18789.944 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=37.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-14778.046 grad(E)=0.338 E(BOND)=465.799 E(ANGL)=195.852 | | E(DIHE)=2007.865 E(IMPR)=55.580 E(VDW )=1245.483 E(ELEC)=-18789.755 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-14778.299 grad(E)=0.283 E(BOND)=465.504 E(ANGL)=195.749 | | E(DIHE)=2007.821 E(IMPR)=55.638 E(VDW )=1245.176 E(ELEC)=-18789.226 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=37.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-14778.314 grad(E)=0.356 E(BOND)=465.435 E(ANGL)=195.731 | | E(DIHE)=2007.808 E(IMPR)=55.678 E(VDW )=1245.081 E(ELEC)=-18789.061 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=37.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.237 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.277 E(NOE)= 3.836 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 1 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 20 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB1 R= 3.681 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.131 E(NOE)= 0.862 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.083 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.183 E(NOE)= 1.677 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.639 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.159 E(NOE)= 1.269 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.807 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.317 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.147 E(NOE)= 1.086 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.147 E(NOE)= 1.077 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.707 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 177 ========== set-i-atoms 52 ASP HB1 set-j-atoms 53 GLY HN R= 3.350 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.622 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.172 E(NOE)= 1.486 ========== spectrum 1 restraint 236 ========== set-i-atoms 5 TYR HB1 set-j-atoms 7 LEU HG R= 5.602 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 309 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD2 R= 4.420 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD1 R= 5.507 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.435 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 752 ========== set-i-atoms 21 LYS HN set-j-atoms 21 LYS HB1 R= 3.174 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.154 E(NOE)= 1.188 ========== spectrum 1 restraint 753 ========== set-i-atoms 6 ASP HA set-j-atoms 21 LYS HN R= 4.637 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 760 ========== set-i-atoms 52 ASP HN set-j-atoms 52 ASP HB2 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.073 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.237 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.277 E(NOE)= 3.836 ========== spectrum 1 restraint 840 ========== set-i-atoms 85 THR HA set-j-atoms 87 GLY HN R= 3.893 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 867 ========== set-i-atoms 4 VAL HN set-j-atoms 24 ALA HN R= 4.187 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.117 E(NOE)= 0.687 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.655 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 1033 ========== set-i-atoms 36 GLU HG2 set-j-atoms 41 THR HN R= 5.636 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 1051 ========== set-i-atoms 67 SER HG set-j-atoms 70 ASP HN R= 3.834 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.660 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.130 E(NOE)= 0.845 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.676 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.146 E(NOE)= 1.061 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.095 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.155 E(NOE)= 1.202 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 25 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 25 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 25.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.208288E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 114 overall scale = 200.0000 Number of dihedral angle restraints= 114 Number of violations greater than 5.000: 0 RMS deviation= 0.704 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.704138 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 10 C | 11 N ) 1.262 1.329 -0.067 1.112 250.000 ( 11 C | 12 N ) 1.263 1.329 -0.066 1.089 250.000 ( 32 C | 32 O ) 1.161 1.231 -0.070 1.233 250.000 ( 33 CA | 33 CB ) 1.474 1.530 -0.056 0.796 250.000 ( 33 CB | 33 CG ) 1.466 1.520 -0.054 0.730 250.000 ( 33 CG | 33 CD ) 1.469 1.520 -0.051 0.638 250.000 ( 61 C | 62 N ) 1.277 1.329 -0.052 0.673 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189095E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 CB | 7 CA | 7 C ) 103.966 110.109 -6.143 2.874 250.000 ( 8 N | 8 CA | 8 C ) 105.875 111.140 -5.265 2.111 250.000 ( 11 N | 11 CA | 11 C ) 105.681 111.140 -5.459 2.269 250.000 ( 11 HB | 11 CB | 11 OG1 ) 114.953 108.693 6.260 0.597 50.000 ( 12 HN | 12 N | 12 CA ) 125.126 119.237 5.889 0.528 50.000 ( 11 C | 12 N | 12 HN ) 113.079 119.249 -6.170 0.580 50.000 ( 21 HN | 21 N | 21 CA ) 113.956 119.237 -5.281 0.425 50.000 ( 27 N | 27 CA | 27 HA ) 114.400 108.051 6.349 0.614 50.000 ( 33 CG | 33 CD | 33 HD1 ) 101.670 108.724 -7.054 0.758 50.000 ( 35 CA | 35 CB | 35 HB2 ) 102.912 109.283 -6.371 0.618 50.000 ( 36 CA | 36 CB | 36 HB1 ) 115.746 109.283 6.463 0.636 50.000 ( 36 CA | 36 CB | 36 HB2 ) 102.702 109.283 -6.581 0.660 50.000 ( 45 HN | 45 N | 45 CA ) 113.751 119.237 -5.486 0.458 50.000 ( 58 N | 58 CA | 58 C ) 105.936 111.140 -5.204 2.062 250.000 ( 58 CA | 58 CB | 58 CG ) 119.354 114.059 5.295 2.135 250.000 ( 61 HA | 61 CA | 61 C ) 102.025 108.991 -6.967 0.739 50.000 ( 62 HN | 62 N | 62 CA ) 124.980 119.237 5.744 0.502 50.000 ( 61 C | 62 N | 62 HN ) 110.920 119.249 -8.329 1.057 50.000 ( 64 N | 64 CA | 64 HA1 ) 115.671 108.851 6.820 0.708 50.000 ( 67 CB | 67 OG | 67 HG ) 104.015 109.497 -5.482 0.458 50.000 ( 80 HE2 | 80 NE2 | 80 CE1 ) 119.816 125.190 -5.374 0.440 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.171 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17106 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) 167.788 180.000 12.212 4.543 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 174.717 180.000 5.283 0.850 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 173.626 180.000 6.374 1.238 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.394 180.000 5.606 0.957 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -171.772 180.000 -8.228 2.062 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -170.150 180.000 -9.850 2.956 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.745 180.000 -5.255 0.841 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 170.582 180.000 9.418 2.702 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 174.607 180.000 5.393 0.886 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 174.868 180.000 5.132 0.802 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.381 180.000 -5.619 0.962 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 172.713 180.000 7.287 1.618 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -171.263 180.000 -8.737 2.325 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.469 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46903 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3983 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 3983 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions NBONDS: found 148985 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3393.014 grad(E)=2.847 E(BOND)=53.638 E(ANGL)=162.172 | | E(DIHE)=401.562 E(IMPR)=55.678 E(VDW )=-358.074 E(ELEC)=-3749.003 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=37.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1385 atoms have been selected out of 3983 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 3983 current= 0 HEAP: maximum use= 2253461 current use= 822672 X-PLOR: total CPU time= 732.8500 s X-PLOR: entry time at 18:08:43 3-Mar-04 X-PLOR: exit time at 18:20:56 3-Mar-04