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: 12-Jan-04 08:09:50 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_4.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 761.034 COOR>REMARK E-NOE_restraints: 15.0146 COOR>REMARK E-CDIH_restraints: 0.340146 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.630889E-02 COOR>REMARK RMS-CDIH_restraints: 0.213924 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 8 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:12-Jan-04 08:18:40 created by user: COOR>ATOM 1 HA GLU 1 1.529 -0.608 -1.954 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.198 1.416 -1.810 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.223000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.362000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.386000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.276000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.863000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -51.957000 X-PLOR>evaluate ($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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1598(MAXA= 36000) NBOND= 1606(MAXB= 36000) NTHETA= 2929(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2246(MAXA= 36000) NBOND= 2038(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1649(MAXA= 36000) NBOND= 1640(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 124(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2297(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1874(MAXA= 36000) NBOND= 1790(MAXB= 36000) NTHETA= 3021(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2522(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2192(MAXA= 36000) NBOND= 2002(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2840(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2192(MAXA= 36000) NBOND= 2002(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2840(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2195(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2843(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2195(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2843(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2195(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2843(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2195(MAXA= 36000) NBOND= 2004(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2843(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2261(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2909(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2441(MAXA= 36000) NBOND= 2168(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2552(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 3247(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3200(MAXA= 36000) NBOND= 2674(MAXB= 36000) NTHETA= 3463(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2552(MAXA= 36000) NBOND= 2242(MAXB= 36000) NTHETA= 3247(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3200(MAXA= 36000) NBOND= 2674(MAXB= 36000) NTHETA= 3463(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2777(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3425(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2864(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3512(MAXA= 36000) NBOND= 2882(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3062(MAXA= 36000) NBOND= 2582(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3104(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(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= 3042(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3104(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(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= 3042(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3242(MAXA= 36000) NBOND= 2702(MAXB= 36000) NTHETA= 3477(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3890(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 3693(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3296(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3944(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3296(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3944(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3299(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3947(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(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= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3677(MAXA= 36000) NBOND= 2992(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4325(MAXA= 36000) NBOND= 3424(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3722(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3767(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4415(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3950(MAXA= 36000) NBOND= 3174(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4598(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4115(MAXA= 36000) NBOND= 3284(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4328(MAXA= 36000) NBOND= 3426(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4976(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4328(MAXA= 36000) NBOND= 3426(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 1017(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4976(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4418(MAXA= 36000) NBOND= 3486(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5066(MAXA= 36000) NBOND= 3918(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1263(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4505(MAXA= 36000) NBOND= 3544(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5153(MAXA= 36000) NBOND= 3976(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4568(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5216(MAXA= 36000) NBOND= 4018(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4568(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5216(MAXA= 36000) NBOND= 4018(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5255(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4736(MAXA= 36000) NBOND= 3698(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5384(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4880 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/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 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 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 3 atoms have been selected out of 4880 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4880 SELRPN: 1 atoms have been selected out of 4880 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4880 SELRPN: 2 atoms have been selected out of 4880 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/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4880 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4880 force-constant= 1 135 21 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3294 atoms have been selected out of 4880 SELRPN: 3294 atoms have been selected out of 4880 SELRPN: 3294 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1586 atoms have been selected out of 4880 SELRPN: 1586 atoms have been selected out of 4880 SELRPN: 1586 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4880 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9882 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12289 exclusions, 4145 interactions(1-4) and 8144 GB exclusions NBONDS: found 459789 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9186.761 grad(E)=16.693 E(BOND)=274.400 E(ANGL)=266.338 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=858.217 E(ELEC)=-11311.046 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9274.419 grad(E)=15.623 E(BOND)=279.379 E(ANGL)=273.615 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=850.214 E(ELEC)=-11402.956 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9390.168 grad(E)=15.294 E(BOND)=358.398 E(ANGL)=385.614 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=826.777 E(ELEC)=-11686.287 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9540.836 grad(E)=14.497 E(BOND)=471.852 E(ANGL)=316.076 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=807.576 E(ELEC)=-11861.669 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9605.016 grad(E)=14.716 E(BOND)=680.552 E(ANGL)=274.305 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=786.876 E(ELEC)=-12072.078 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9809.563 grad(E)=14.448 E(BOND)=717.028 E(ANGL)=276.493 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=788.605 E(ELEC)=-12317.018 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9942.807 grad(E)=15.654 E(BOND)=989.960 E(ANGL)=293.586 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=804.751 E(ELEC)=-12756.434 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10296.929 grad(E)=17.310 E(BOND)=845.604 E(ANGL)=340.530 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=846.094 E(ELEC)=-13054.486 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-10297.749 grad(E)=17.619 E(BOND)=844.703 E(ANGL)=351.777 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=849.699 E(ELEC)=-13069.257 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10636.714 grad(E)=16.516 E(BOND)=848.362 E(ANGL)=358.802 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=904.655 E(ELEC)=-13473.862 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-10645.768 grad(E)=15.875 E(BOND)=831.054 E(ANGL)=325.228 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=893.504 E(ELEC)=-13420.883 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10782.284 grad(E)=14.824 E(BOND)=625.762 E(ANGL)=305.287 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=884.043 E(ELEC)=-13322.706 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10785.515 grad(E)=14.518 E(BOND)=645.570 E(ANGL)=294.215 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=885.073 E(ELEC)=-13335.702 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10847.918 grad(E)=14.172 E(BOND)=565.022 E(ANGL)=277.786 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=882.613 E(ELEC)=-13298.668 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10866.090 grad(E)=14.428 E(BOND)=513.483 E(ANGL)=279.564 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=880.844 E(ELEC)=-13265.310 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10917.671 grad(E)=14.686 E(BOND)=456.227 E(ANGL)=356.560 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=869.156 E(ELEC)=-13324.944 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10921.411 grad(E)=14.368 E(BOND)=465.557 E(ANGL)=329.029 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=871.299 E(ELEC)=-13312.624 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11002.527 grad(E)=14.253 E(BOND)=422.789 E(ANGL)=325.695 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=867.811 E(ELEC)=-13344.151 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-11091.894 grad(E)=14.983 E(BOND)=410.329 E(ANGL)=327.983 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=869.223 E(ELEC)=-13424.757 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460130 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11303.051 grad(E)=15.070 E(BOND)=514.963 E(ANGL)=300.231 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=855.898 E(ELEC)=-13699.472 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11315.896 grad(E)=15.617 E(BOND)=574.558 E(ANGL)=314.639 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=856.750 E(ELEC)=-13787.172 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11311.574 grad(E)=16.651 E(BOND)=977.632 E(ANGL)=372.582 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=842.609 E(ELEC)=-14229.727 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11429.159 grad(E)=14.232 E(BOND)=725.901 E(ANGL)=282.354 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=845.761 E(ELEC)=-14008.504 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11465.163 grad(E)=14.085 E(BOND)=671.913 E(ANGL)=280.246 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=843.179 E(ELEC)=-13985.830 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11491.068 grad(E)=14.355 E(BOND)=604.552 E(ANGL)=284.990 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=838.973 E(ELEC)=-13944.912 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11537.340 grad(E)=14.506 E(BOND)=518.495 E(ANGL)=326.375 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=843.147 E(ELEC)=-13950.686 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11540.595 grad(E)=14.255 E(BOND)=532.731 E(ANGL)=308.607 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=842.155 E(ELEC)=-13949.418 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11602.943 grad(E)=14.154 E(BOND)=469.289 E(ANGL)=318.053 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=853.034 E(ELEC)=-13968.648 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-11647.662 grad(E)=14.718 E(BOND)=402.998 E(ANGL)=352.277 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=876.376 E(ELEC)=-14004.643 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11790.481 grad(E)=14.466 E(BOND)=494.175 E(ANGL)=313.977 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=917.779 E(ELEC)=-14241.742 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-11796.124 grad(E)=14.769 E(BOND)=537.017 E(ANGL)=316.341 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=931.847 E(ELEC)=-14306.658 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0008 ----------------------- | Etotal =-11834.741 grad(E)=15.265 E(BOND)=680.222 E(ANGL)=315.751 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=968.706 E(ELEC)=-14524.748 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0003 ----------------------- | Etotal =-11869.754 grad(E)=14.228 E(BOND)=596.262 E(ANGL)=287.765 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=950.718 E(ELEC)=-14429.828 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-11907.377 grad(E)=14.072 E(BOND)=633.745 E(ANGL)=289.835 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=961.132 E(ELEC)=-14517.419 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-11909.359 grad(E)=14.175 E(BOND)=649.333 E(ANGL)=294.468 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=964.410 E(ELEC)=-14542.900 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460670 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11955.651 grad(E)=14.106 E(BOND)=627.335 E(ANGL)=288.684 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=978.956 E(ELEC)=-14575.955 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11969.381 grad(E)=14.409 E(BOND)=619.654 E(ANGL)=297.884 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=993.717 E(ELEC)=-14605.966 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-11981.187 grad(E)=14.915 E(BOND)=701.298 E(ANGL)=326.542 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=1071.845 E(ELEC)=-14806.201 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12006.758 grad(E)=14.352 E(BOND)=649.961 E(ANGL)=304.510 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=1036.743 E(ELEC)=-14723.302 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-12037.043 grad(E)=14.209 E(BOND)=611.281 E(ANGL)=290.576 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=1041.005 E(ELEC)=-14705.234 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- 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 4880 X-PLOR> vector do (refx=x) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4880 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4880 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4880 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4880 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4880 SELRPN: 0 atoms have been selected out of 4880 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14640 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12289 exclusions, 4145 interactions(1-4) and 8144 GB exclusions NBONDS: found 460905 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 =-12037.043 grad(E)=14.209 E(BOND)=611.281 E(ANGL)=290.576 | | E(DIHE)=707.384 E(IMPR)=2.590 E(VDW )=1041.005 E(ELEC)=-14705.234 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=15.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12052.996 grad(E)=13.915 E(BOND)=600.036 E(ANGL)=289.083 | | E(DIHE)=707.338 E(IMPR)=0.724 E(VDW )=1039.938 E(ELEC)=-14705.432 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=14.982 | | E(COUP)=0.000 E(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 =-12077.029 grad(E)=13.334 E(BOND)=580.943 E(ANGL)=286.492 | | E(DIHE)=707.256 E(IMPR)=0.746 E(VDW )=1038.062 E(ELEC)=-14705.780 | | E(HARM)=0.004 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=14.925 | | E(COUP)=0.000 E(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 =-12306.538 grad(E)=6.696 E(BOND)=414.003 E(ANGL)=255.999 | | E(DIHE)=706.110 E(IMPR)=0.755 E(VDW )=1012.559 E(ELEC)=-14710.735 | | E(HARM)=0.362 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=14.133 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-12346.808 grad(E)=6.686 E(BOND)=405.509 E(ANGL)=242.740 | | E(DIHE)=705.407 E(IMPR)=1.039 E(VDW )=997.498 E(ELEC)=-14713.860 | | E(HARM)=0.881 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=13.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12455.667 grad(E)=4.742 E(BOND)=350.247 E(ANGL)=224.530 | | E(DIHE)=704.247 E(IMPR)=1.960 E(VDW )=966.737 E(ELEC)=-14717.622 | | E(HARM)=1.304 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=12.407 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-12514.337 grad(E)=6.635 E(BOND)=350.731 E(ANGL)=210.092 | | E(DIHE)=702.599 E(IMPR)=4.243 E(VDW )=926.428 E(ELEC)=-14722.935 | | E(HARM)=2.696 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 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 460946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12621.988 grad(E)=6.199 E(BOND)=314.699 E(ANGL)=157.713 | | E(DIHE)=699.432 E(IMPR)=80.073 E(VDW )=852.956 E(ELEC)=-14743.990 | | E(HARM)=7.380 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(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 =-12621.981 grad(E)=6.275 E(BOND)=315.487 E(ANGL)=157.650 | | E(DIHE)=699.390 E(IMPR)=80.494 E(VDW )=852.067 E(ELEC)=-14744.279 | | E(HARM)=7.475 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12763.142 grad(E)=5.674 E(BOND)=289.749 E(ANGL)=157.823 | | E(DIHE)=695.091 E(IMPR)=74.910 E(VDW )=789.286 E(ELEC)=-14794.291 | | E(HARM)=15.497 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=4.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12763.172 grad(E)=5.740 E(BOND)=290.881 E(ANGL)=158.133 | | E(DIHE)=695.030 E(IMPR)=74.887 E(VDW )=788.467 E(ELEC)=-14795.025 | | E(HARM)=15.651 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.581 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12857.906 grad(E)=5.894 E(BOND)=314.775 E(ANGL)=155.628 | | E(DIHE)=690.784 E(IMPR)=68.211 E(VDW )=745.255 E(ELEC)=-14864.574 | | E(HARM)=24.844 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(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 =-12863.061 grad(E)=4.648 E(BOND)=292.727 E(ANGL)=152.486 | | E(DIHE)=691.542 E(IMPR)=69.014 E(VDW )=752.651 E(ELEC)=-14851.717 | | E(HARM)=22.851 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-12962.521 grad(E)=3.009 E(BOND)=286.661 E(ANGL)=155.559 | | E(DIHE)=688.633 E(IMPR)=63.056 E(VDW )=724.984 E(ELEC)=-14919.503 | | E(HARM)=32.347 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=3.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12988.075 grad(E)=4.383 E(BOND)=317.835 E(ANGL)=171.003 | | E(DIHE)=686.353 E(IMPR)=61.332 E(VDW )=704.882 E(ELEC)=-14976.886 | | E(HARM)=42.419 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 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 460980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-12998.857 grad(E)=7.616 E(BOND)=414.854 E(ANGL)=204.801 | | E(DIHE)=682.077 E(IMPR)=70.239 E(VDW )=668.617 E(ELEC)=-15111.695 | | E(HARM)=68.032 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(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= -0.0004 ----------------------- | Etotal =-13043.896 grad(E)=3.657 E(BOND)=332.384 E(ANGL)=179.826 | | E(DIHE)=683.934 E(IMPR)=64.886 E(VDW )=684.241 E(ELEC)=-15048.242 | | E(HARM)=54.891 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.818 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-13099.134 grad(E)=2.787 E(BOND)=326.443 E(ANGL)=173.976 | | E(DIHE)=682.587 E(IMPR)=64.857 E(VDW )=672.672 E(ELEC)=-15085.401 | | E(HARM)=61.878 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(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 =-13108.216 grad(E)=3.890 E(BOND)=341.603 E(ANGL)=174.047 | | E(DIHE)=681.848 E(IMPR)=65.117 E(VDW )=666.269 E(ELEC)=-15107.584 | | E(HARM)=66.556 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13169.968 grad(E)=3.610 E(BOND)=330.645 E(ANGL)=171.418 | | E(DIHE)=680.643 E(IMPR)=68.092 E(VDW )=653.686 E(ELEC)=-15159.562 | | E(HARM)=80.130 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=3.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13170.034 grad(E)=3.491 E(BOND)=329.627 E(ANGL)=170.987 | | E(DIHE)=680.672 E(IMPR)=67.986 E(VDW )=654.041 E(ELEC)=-15157.929 | | E(HARM)=79.653 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13222.867 grad(E)=3.235 E(BOND)=312.603 E(ANGL)=169.906 | | E(DIHE)=679.850 E(IMPR)=66.820 E(VDW )=646.030 E(ELEC)=-15195.912 | | E(HARM)=92.383 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.577 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13223.008 grad(E)=3.411 E(BOND)=313.607 E(ANGL)=170.467 | | E(DIHE)=679.813 E(IMPR)=66.777 E(VDW )=645.656 E(ELEC)=-15197.970 | | E(HARM)=93.148 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=3.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13278.914 grad(E)=3.022 E(BOND)=287.327 E(ANGL)=173.054 | | E(DIHE)=678.615 E(IMPR)=67.225 E(VDW )=639.946 E(ELEC)=-15241.072 | | E(HARM)=110.122 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13279.796 grad(E)=3.413 E(BOND)=288.651 E(ANGL)=174.750 | | E(DIHE)=678.459 E(IMPR)=67.360 E(VDW )=639.342 E(ELEC)=-15247.185 | | E(HARM)=112.795 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13322.798 grad(E)=4.143 E(BOND)=291.467 E(ANGL)=174.665 | | E(DIHE)=677.761 E(IMPR)=69.503 E(VDW )=635.179 E(ELEC)=-15316.316 | | E(HARM)=137.549 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=5.136 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13325.541 grad(E)=3.285 E(BOND)=282.779 E(ANGL)=172.514 | | E(DIHE)=677.883 E(IMPR)=69.028 E(VDW )=635.725 E(ELEC)=-15302.779 | | E(HARM)=132.331 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13369.471 grad(E)=2.979 E(BOND)=304.751 E(ANGL)=169.068 | | E(DIHE)=676.515 E(IMPR)=68.136 E(VDW )=629.834 E(ELEC)=-15378.340 | | E(HARM)=153.290 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=5.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13369.558 grad(E)=3.104 E(BOND)=307.146 E(ANGL)=169.344 | | E(DIHE)=676.453 E(IMPR)=68.111 E(VDW )=629.613 E(ELEC)=-15381.869 | | E(HARM)=154.336 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13405.776 grad(E)=2.910 E(BOND)=325.853 E(ANGL)=179.866 | | E(DIHE)=674.355 E(IMPR)=69.981 E(VDW )=624.266 E(ELEC)=-15466.285 | | E(HARM)=179.156 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=5.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13405.869 grad(E)=3.023 E(BOND)=328.126 E(ANGL)=180.809 | | E(DIHE)=674.247 E(IMPR)=70.090 E(VDW )=624.050 E(ELEC)=-15470.793 | | E(HARM)=180.562 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-13438.445 grad(E)=3.061 E(BOND)=329.530 E(ANGL)=179.883 | | E(DIHE)=673.500 E(IMPR)=70.201 E(VDW )=625.241 E(ELEC)=-15522.173 | | E(HARM)=199.184 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=4.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13438.756 grad(E)=2.775 E(BOND)=326.888 E(ANGL)=179.483 | | E(DIHE)=673.561 E(IMPR)=70.177 E(VDW )=625.086 E(ELEC)=-15517.631 | | E(HARM)=197.462 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=4.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13473.326 grad(E)=2.196 E(BOND)=325.739 E(ANGL)=183.709 | | E(DIHE)=672.205 E(IMPR)=69.081 E(VDW )=626.927 E(ELEC)=-15570.419 | | E(HARM)=213.595 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=4.870 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13475.552 grad(E)=2.779 E(BOND)=331.554 E(ANGL)=187.192 | | E(DIHE)=671.776 E(IMPR)=68.827 E(VDW )=627.743 E(ELEC)=-15587.617 | | E(HARM)=219.168 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=4.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13511.742 grad(E)=3.126 E(BOND)=325.676 E(ANGL)=189.960 | | E(DIHE)=670.266 E(IMPR)=66.872 E(VDW )=631.508 E(ELEC)=-15637.455 | | E(HARM)=235.833 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=4.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13511.753 grad(E)=3.071 E(BOND)=325.319 E(ANGL)=189.771 | | E(DIHE)=670.292 E(IMPR)=66.899 E(VDW )=631.431 E(ELEC)=-15636.585 | | E(HARM)=235.522 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 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 461354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13554.414 grad(E)=2.583 E(BOND)=309.262 E(ANGL)=187.835 | | E(DIHE)=669.355 E(IMPR)=64.296 E(VDW )=636.485 E(ELEC)=-15679.464 | | E(HARM)=252.182 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=4.765 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13555.870 grad(E)=3.075 E(BOND)=310.878 E(ANGL)=189.618 | | E(DIHE)=669.159 E(IMPR)=63.772 E(VDW )=637.784 E(ELEC)=-15688.997 | | E(HARM)=256.212 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13594.465 grad(E)=3.112 E(BOND)=308.525 E(ANGL)=197.546 | | E(DIHE)=667.951 E(IMPR)=61.430 E(VDW )=648.400 E(ELEC)=-15761.698 | | E(HARM)=277.480 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=5.051 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14640 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13871.945 grad(E)=3.129 E(BOND)=308.525 E(ANGL)=197.546 | | E(DIHE)=667.951 E(IMPR)=61.430 E(VDW )=648.400 E(ELEC)=-15761.698 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=5.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13880.722 grad(E)=2.415 E(BOND)=303.145 E(ANGL)=195.687 | | E(DIHE)=667.879 E(IMPR)=61.527 E(VDW )=648.281 E(ELEC)=-15763.126 | | E(HARM)=0.005 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=5.039 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13892.404 grad(E)=2.023 E(BOND)=299.939 E(ANGL)=191.786 | | E(DIHE)=667.661 E(IMPR)=61.848 E(VDW )=647.940 E(ELEC)=-15767.535 | | E(HARM)=0.080 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=5.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13905.675 grad(E)=1.480 E(BOND)=302.552 E(ANGL)=184.886 | | E(DIHE)=667.569 E(IMPR)=62.581 E(VDW )=649.057 E(ELEC)=-15778.316 | | E(HARM)=0.163 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=5.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13911.444 grad(E)=2.175 E(BOND)=313.703 E(ANGL)=178.549 | | E(DIHE)=667.468 E(IMPR)=63.601 E(VDW )=650.482 E(ELEC)=-15791.539 | | E(HARM)=0.370 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13932.019 grad(E)=2.104 E(BOND)=328.377 E(ANGL)=170.622 | | E(DIHE)=667.366 E(IMPR)=65.765 E(VDW )=653.375 E(ELEC)=-15824.832 | | E(HARM)=1.099 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=5.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13932.154 grad(E)=2.280 E(BOND)=330.718 E(ANGL)=170.443 | | E(DIHE)=667.361 E(IMPR)=65.990 E(VDW )=653.644 E(ELEC)=-15827.754 | | E(HARM)=1.190 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=5.039 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13955.037 grad(E)=1.900 E(BOND)=336.359 E(ANGL)=169.018 | | E(DIHE)=667.129 E(IMPR)=68.844 E(VDW )=655.415 E(ELEC)=-15860.629 | | E(HARM)=2.634 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-13955.291 grad(E)=2.106 E(BOND)=338.575 E(ANGL)=169.566 | | E(DIHE)=667.106 E(IMPR)=69.230 E(VDW )=655.650 E(ELEC)=-15864.482 | | E(HARM)=2.856 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=4.928 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13976.110 grad(E)=2.178 E(BOND)=334.024 E(ANGL)=174.044 | | E(DIHE)=666.581 E(IMPR)=71.909 E(VDW )=658.530 E(ELEC)=-15891.978 | | E(HARM)=4.992 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(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 =-13976.171 grad(E)=2.300 E(BOND)=334.623 E(ANGL)=174.515 | | E(DIHE)=666.551 E(IMPR)=72.073 E(VDW )=658.710 E(ELEC)=-15893.563 | | E(HARM)=5.141 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=4.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-14001.283 grad(E)=2.168 E(BOND)=319.288 E(ANGL)=178.851 | | E(DIHE)=665.906 E(IMPR)=74.258 E(VDW )=663.885 E(ELEC)=-15917.335 | | E(HARM)=8.356 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=4.680 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-14002.361 grad(E)=2.655 E(BOND)=319.400 E(ANGL)=180.906 | | E(DIHE)=665.744 E(IMPR)=74.859 E(VDW )=665.296 E(ELEC)=-15923.443 | | E(HARM)=9.356 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=4.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14032.409 grad(E)=2.397 E(BOND)=300.266 E(ANGL)=188.348 | | E(DIHE)=664.764 E(IMPR)=76.803 E(VDW )=674.109 E(ELEC)=-15957.531 | | E(HARM)=15.355 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=4.564 | | 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= 0.0001 ----------------------- | Etotal =-14033.071 grad(E)=2.771 E(BOND)=300.218 E(ANGL)=190.574 | | E(DIHE)=664.597 E(IMPR)=77.179 E(VDW )=675.721 E(ELEC)=-15963.459 | | E(HARM)=16.588 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=4.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-14069.637 grad(E)=2.366 E(BOND)=295.599 E(ANGL)=199.192 | | E(DIHE)=663.066 E(IMPR)=78.038 E(VDW )=686.861 E(ELEC)=-16024.204 | | E(HARM)=26.232 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(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 =-14071.038 grad(E)=2.854 E(BOND)=299.402 E(ANGL)=202.979 | | E(DIHE)=662.713 E(IMPR)=78.310 E(VDW )=689.705 E(ELEC)=-16038.791 | | E(HARM)=28.944 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=4.377 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14107.730 grad(E)=2.830 E(BOND)=319.476 E(ANGL)=210.528 | | E(DIHE)=661.138 E(IMPR)=79.021 E(VDW )=703.732 E(ELEC)=-16132.565 | | E(HARM)=44.918 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14107.783 grad(E)=2.724 E(BOND)=317.719 E(ANGL)=209.996 | | E(DIHE)=661.194 E(IMPR)=78.978 E(VDW )=703.185 E(ELEC)=-16129.110 | | E(HARM)=44.257 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-14139.343 grad(E)=2.926 E(BOND)=347.623 E(ANGL)=208.636 | | E(DIHE)=659.633 E(IMPR)=78.327 E(VDW )=714.289 E(ELEC)=-16214.434 | | E(HARM)=60.835 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14139.402 grad(E)=2.805 E(BOND)=345.345 E(ANGL)=208.484 | | E(DIHE)=659.695 E(IMPR)=78.338 E(VDW )=713.799 E(ELEC)=-16210.877 | | E(HARM)=60.082 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-14176.294 grad(E)=2.474 E(BOND)=361.189 E(ANGL)=206.007 | | E(DIHE)=658.187 E(IMPR)=78.198 E(VDW )=726.140 E(ELEC)=-16289.600 | | E(HARM)=77.981 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14177.277 grad(E)=2.878 E(BOND)=368.550 E(ANGL)=206.773 | | E(DIHE)=657.908 E(IMPR)=78.258 E(VDW )=728.660 E(ELEC)=-16304.897 | | E(HARM)=81.774 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=4.353 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-14210.244 grad(E)=3.153 E(BOND)=367.156 E(ANGL)=204.232 | | E(DIHE)=656.861 E(IMPR)=77.364 E(VDW )=745.317 E(ELEC)=-16372.967 | | E(HARM)=105.876 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=4.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-14210.792 grad(E)=2.802 E(BOND)=364.224 E(ANGL)=203.648 | | E(DIHE)=656.975 E(IMPR)=77.421 E(VDW )=743.342 E(ELEC)=-16365.161 | | E(HARM)=102.929 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=4.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14241.619 grad(E)=2.560 E(BOND)=337.274 E(ANGL)=207.734 | | E(DIHE)=655.324 E(IMPR)=76.952 E(VDW )=754.679 E(ELEC)=-16402.469 | | E(HARM)=123.153 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(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 =-14241.624 grad(E)=2.532 E(BOND)=337.327 E(ANGL)=207.608 | | E(DIHE)=655.344 E(IMPR)=76.953 E(VDW )=754.537 E(ELEC)=-16402.019 | | E(HARM)=122.896 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 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 462138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14265.715 grad(E)=2.498 E(BOND)=316.742 E(ANGL)=211.264 | | E(DIHE)=653.861 E(IMPR)=75.839 E(VDW )=761.357 E(ELEC)=-16429.328 | | E(HARM)=138.527 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=4.763 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14265.736 grad(E)=2.430 E(BOND)=316.795 E(ANGL)=211.028 | | E(DIHE)=653.903 E(IMPR)=75.864 E(VDW )=761.149 E(ELEC)=-16428.534 | | E(HARM)=138.053 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14290.201 grad(E)=2.213 E(BOND)=309.269 E(ANGL)=211.531 | | E(DIHE)=653.035 E(IMPR)=74.328 E(VDW )=765.382 E(ELEC)=-16460.929 | | E(HARM)=151.042 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=4.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14290.503 grad(E)=2.452 E(BOND)=310.361 E(ANGL)=212.120 | | E(DIHE)=652.930 E(IMPR)=74.170 E(VDW )=765.957 E(ELEC)=-16464.989 | | E(HARM)=152.747 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=4.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14319.915 grad(E)=2.281 E(BOND)=316.362 E(ANGL)=212.238 | | E(DIHE)=651.516 E(IMPR)=72.489 E(VDW )=770.178 E(ELEC)=-16516.794 | | E(HARM)=167.280 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=5.415 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14320.904 grad(E)=2.707 E(BOND)=321.581 E(ANGL)=213.357 | | E(DIHE)=651.218 E(IMPR)=72.246 E(VDW )=771.245 E(ELEC)=-16528.284 | | E(HARM)=170.704 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-14350.703 grad(E)=2.516 E(BOND)=338.042 E(ANGL)=218.316 | | E(DIHE)=649.699 E(IMPR)=70.820 E(VDW )=779.899 E(ELEC)=-16604.080 | | E(HARM)=188.905 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(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 =-14350.720 grad(E)=2.458 E(BOND)=337.141 E(ANGL)=218.053 | | E(DIHE)=649.733 E(IMPR)=70.839 E(VDW )=779.674 E(ELEC)=-16602.275 | | E(HARM)=188.446 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14370.566 grad(E)=2.435 E(BOND)=351.439 E(ANGL)=220.908 | | E(DIHE)=649.093 E(IMPR)=70.371 E(VDW )=788.292 E(ELEC)=-16661.259 | | E(HARM)=202.709 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-14371.311 grad(E)=2.022 E(BOND)=346.121 E(ANGL)=219.832 | | E(DIHE)=649.190 E(IMPR)=70.403 E(VDW )=786.830 E(ELEC)=-16651.792 | | E(HARM)=200.320 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14389.044 grad(E)=1.812 E(BOND)=348.834 E(ANGL)=220.248 | | E(DIHE)=648.566 E(IMPR)=70.429 E(VDW )=788.826 E(ELEC)=-16681.400 | | E(HARM)=207.858 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=6.838 | | E(COUP)=0.000 E(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 =-14390.408 grad(E)=2.345 E(BOND)=353.819 E(ANGL)=221.119 | | E(DIHE)=648.346 E(IMPR)=70.481 E(VDW )=789.653 E(ELEC)=-16692.183 | | E(HARM)=210.723 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=6.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14414.828 grad(E)=1.869 E(BOND)=354.183 E(ANGL)=222.566 | | E(DIHE)=647.378 E(IMPR)=71.534 E(VDW )=790.560 E(ELEC)=-16729.310 | | E(HARM)=220.660 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=6.801 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4880 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4880 atoms have been selected out of 4880 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23209 -8.12456 -27.17882 velocity [A/ps] : 0.00574 -0.01438 -0.01058 ang. mom. [amu A/ps] : 37454.09752 51325.09476 -48653.38105 kin. ener. [Kcal/mol] : 0.10250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23209 -8.12456 -27.17882 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)=-13200.485 E(kin)=1435.003 temperature=98.651 | | Etotal =-14635.488 grad(E)=1.965 E(BOND)=354.183 E(ANGL)=222.566 | | E(DIHE)=647.378 E(IMPR)=71.534 E(VDW )=790.560 E(ELEC)=-16729.310 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=6.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11866.944 E(kin)=1271.614 temperature=87.419 | | Etotal =-13138.558 grad(E)=16.098 E(BOND)=768.992 E(ANGL)=553.386 | | E(DIHE)=640.403 E(IMPR)=88.005 E(VDW )=751.559 E(ELEC)=-16437.830 | | E(HARM)=487.106 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 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)=-12370.143 E(kin)=1238.967 temperature=85.174 | | Etotal =-13609.110 grad(E)=13.180 E(BOND)=615.345 E(ANGL)=442.493 | | E(DIHE)=644.116 E(IMPR)=83.499 E(VDW )=814.247 E(ELEC)=-16590.199 | | E(HARM)=370.349 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 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)=423.267 E(kin)=144.614 temperature=9.942 | | Etotal =347.353 grad(E)=2.318 E(BOND)=78.328 E(ANGL)=71.150 | | E(DIHE)=1.816 E(IMPR)=4.457 E(VDW )=33.717 E(ELEC)=96.024 | | E(HARM)=168.930 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=0.523 | | 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 463477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12086.906 E(kin)=1473.555 temperature=101.301 | | Etotal =-13560.461 grad(E)=14.980 E(BOND)=597.598 E(ANGL)=523.461 | | E(DIHE)=638.607 E(IMPR)=87.890 E(VDW )=862.719 E(ELEC)=-16728.514 | | E(HARM)=448.140 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=7.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11945.038 E(kin)=1497.784 temperature=102.967 | | Etotal =-13442.822 grad(E)=14.345 E(BOND)=644.862 E(ANGL)=493.584 | | E(DIHE)=639.379 E(IMPR)=90.528 E(VDW )=807.395 E(ELEC)=-16621.709 | | E(HARM)=492.326 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=8.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.998 E(kin)=98.873 temperature=6.797 | | Etotal =126.646 grad(E)=1.480 E(BOND)=71.624 E(ANGL)=51.390 | | E(DIHE)=0.860 E(IMPR)=1.877 E(VDW )=38.138 E(ELEC)=106.050 | | E(HARM)=30.766 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.314 | | E(COUP)=0.000 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)=-12157.590 E(kin)=1368.375 temperature=94.071 | | Etotal =-13525.966 grad(E)=13.763 E(BOND)=630.103 E(ANGL)=468.038 | | E(DIHE)=641.748 E(IMPR)=87.014 E(VDW )=810.821 E(ELEC)=-16605.954 | | E(HARM)=431.338 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=8.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=371.003 E(kin)=179.140 temperature=12.315 | | Etotal =274.335 grad(E)=2.030 E(BOND)=76.489 E(ANGL)=67.113 | | E(DIHE)=2.762 E(IMPR)=4.904 E(VDW )=36.158 E(ELEC)=102.381 | | E(HARM)=135.873 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12080.567 E(kin)=1517.684 temperature=104.335 | | Etotal =-13598.250 grad(E)=13.028 E(BOND)=640.239 E(ANGL)=431.567 | | E(DIHE)=646.629 E(IMPR)=92.477 E(VDW )=785.963 E(ELEC)=-16672.463 | | E(HARM)=465.405 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=8.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12083.595 E(kin)=1455.183 temperature=100.038 | | Etotal =-13538.778 grad(E)=13.929 E(BOND)=639.146 E(ANGL)=479.539 | | E(DIHE)=641.592 E(IMPR)=87.973 E(VDW )=838.277 E(ELEC)=-16691.303 | | E(HARM)=454.504 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=8.898 | | E(COUP)=0.000 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)=12.810 E(kin)=84.659 temperature=5.820 | | Etotal =81.326 grad(E)=1.345 E(BOND)=58.888 E(ANGL)=36.482 | | E(DIHE)=2.434 E(IMPR)=1.449 E(VDW )=25.423 E(ELEC)=22.431 | | E(HARM)=6.649 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.260 | | E(COUP)=0.000 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)=-12132.925 E(kin)=1397.311 temperature=96.060 | | Etotal =-13530.236 grad(E)=13.818 E(BOND)=633.117 E(ANGL)=471.872 | | E(DIHE)=641.696 E(IMPR)=87.333 E(VDW )=819.973 E(ELEC)=-16634.404 | | E(HARM)=439.060 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 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)=305.014 E(kin)=159.555 temperature=10.969 | | Etotal =228.941 grad(E)=1.832 E(BOND)=71.235 E(ANGL)=58.956 | | E(DIHE)=2.658 E(IMPR)=4.115 E(VDW )=35.420 E(ELEC)=93.672 | | E(HARM)=111.542 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12116.980 E(kin)=1404.892 temperature=96.581 | | Etotal =-13521.872 grad(E)=14.384 E(BOND)=667.850 E(ANGL)=469.489 | | E(DIHE)=654.766 E(IMPR)=83.914 E(VDW )=844.762 E(ELEC)=-16709.921 | | E(HARM)=455.748 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 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)=-12105.063 E(kin)=1459.731 temperature=100.351 | | Etotal =-13564.793 grad(E)=13.912 E(BOND)=625.061 E(ANGL)=469.700 | | E(DIHE)=652.534 E(IMPR)=90.722 E(VDW )=813.331 E(ELEC)=-16690.897 | | E(HARM)=462.969 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=9.600 | | 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)=10.738 E(kin)=59.427 temperature=4.085 | | Etotal =55.832 grad(E)=0.766 E(BOND)=46.867 E(ANGL)=24.856 | | E(DIHE)=2.346 E(IMPR)=3.184 E(VDW )=28.933 E(ELEC)=31.535 | | E(HARM)=5.491 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=0.940 | | E(COUP)=0.000 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)=-12125.960 E(kin)=1412.916 temperature=97.133 | | Etotal =-13538.876 grad(E)=13.842 E(BOND)=631.103 E(ANGL)=471.329 | | E(DIHE)=644.405 E(IMPR)=88.180 E(VDW )=818.313 E(ELEC)=-16648.527 | | E(HARM)=445.037 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=8.800 | | 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 200 steps ----------------------- | E(kin)+E(total)=264.480 E(kin)=143.898 temperature=9.892 | | Etotal =200.783 grad(E)=1.633 E(BOND)=66.084 E(ANGL)=52.557 | | E(DIHE)=5.357 E(IMPR)=4.170 E(VDW )=34.036 E(ELEC)=86.185 | | E(HARM)=97.191 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.192 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23584 -8.12372 -27.17938 velocity [A/ps] : -0.05321 -0.02540 -0.01368 ang. mom. [amu A/ps] : 81591.40888 3022.65019 -25799.25665 kin. ener. [Kcal/mol] : 1.06825 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: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23584 -8.12372 -27.17938 velocity [A/ps] : 0.03655 0.01392 0.00928 ang. mom. [amu A/ps] : -6356.45344 83645.89916 76734.88019 kin. ener. [Kcal/mol] : 0.47108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23584 -8.12372 -27.17938 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)=-11049.727 E(kin)=2927.892 temperature=201.282 | | Etotal =-13977.620 grad(E)=14.114 E(BOND)=667.850 E(ANGL)=469.489 | | E(DIHE)=654.766 E(IMPR)=83.914 E(VDW )=844.762 E(ELEC)=-16709.921 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 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 463324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9156.694 E(kin)=2738.678 temperature=188.274 | | Etotal =-11895.372 grad(E)=23.198 E(BOND)=1280.886 E(ANGL)=835.067 | | E(DIHE)=652.113 E(IMPR)=96.105 E(VDW )=751.524 E(ELEC)=-16418.257 | | E(HARM)=891.270 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=12.447 | | E(COUP)=0.000 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)=-9908.498 E(kin)=2599.321 temperature=178.694 | | Etotal =-12507.820 grad(E)=21.023 E(BOND)=1051.071 E(ANGL)=743.478 | | E(DIHE)=651.241 E(IMPR)=91.872 E(VDW )=845.149 E(ELEC)=-16590.732 | | E(HARM)=683.879 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=12.583 | | 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)=608.458 E(kin)=174.181 temperature=11.974 | | Etotal =510.725 grad(E)=1.743 E(BOND)=107.563 E(ANGL)=87.527 | | E(DIHE)=2.340 E(IMPR)=4.448 E(VDW )=47.681 E(ELEC)=106.161 | | E(HARM)=301.856 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=1.156 | | E(COUP)=0.000 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 463774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9237.910 E(kin)=2908.920 temperature=199.977 | | Etotal =-12146.830 grad(E)=23.235 E(BOND)=1132.684 E(ANGL)=874.716 | | E(DIHE)=647.778 E(IMPR)=96.103 E(VDW )=967.794 E(ELEC)=-16668.704 | | E(HARM)=784.254 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=13.370 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9168.797 E(kin)=2928.512 temperature=201.324 | | Etotal =-12097.310 grad(E)=22.490 E(BOND)=1149.337 E(ANGL)=829.093 | | E(DIHE)=650.766 E(IMPR)=95.212 E(VDW )=853.616 E(ELEC)=-16521.950 | | E(HARM)=831.676 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=11.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.623 E(kin)=98.923 temperature=6.801 | | Etotal =102.959 grad(E)=1.024 E(BOND)=69.252 E(ANGL)=46.112 | | E(DIHE)=2.001 E(IMPR)=2.630 E(VDW )=72.851 E(ELEC)=90.638 | | E(HARM)=24.886 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 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)=-9538.648 E(kin)=2763.917 temperature=190.009 | | Etotal =-12302.565 grad(E)=21.756 E(BOND)=1100.204 E(ANGL)=786.285 | | E(DIHE)=651.003 E(IMPR)=93.542 E(VDW )=849.382 E(ELEC)=-16556.341 | | E(HARM)=757.778 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=11.877 | | 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 100 steps ----------------------- | E(kin)+E(total)=567.803 E(kin)=217.150 temperature=14.928 | | Etotal =421.722 grad(E)=1.607 E(BOND)=102.941 E(ANGL)=82.013 | | E(DIHE)=2.190 E(IMPR)=4.017 E(VDW )=61.711 E(ELEC)=104.525 | | E(HARM)=226.559 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=1.596 | | E(COUP)=0.000 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 463663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9201.543 E(kin)=2903.583 temperature=199.611 | | Etotal =-12105.127 grad(E)=22.524 E(BOND)=1125.326 E(ANGL)=811.783 | | E(DIHE)=657.728 E(IMPR)=100.813 E(VDW )=819.844 E(ELEC)=-16456.953 | | E(HARM)=820.393 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=11.919 | | E(COUP)=0.000 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)=-9238.515 E(kin)=2902.603 temperature=199.543 | | Etotal =-12141.118 grad(E)=22.351 E(BOND)=1139.417 E(ANGL)=800.526 | | E(DIHE)=651.937 E(IMPR)=94.234 E(VDW )=876.072 E(ELEC)=-16511.432 | | E(HARM)=792.210 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=11.872 | | E(COUP)=0.000 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)=20.933 E(kin)=76.526 temperature=5.261 | | Etotal =77.022 grad(E)=0.722 E(BOND)=58.687 E(ANGL)=34.950 | | E(DIHE)=3.813 E(IMPR)=4.450 E(VDW )=45.479 E(ELEC)=55.021 | | E(HARM)=21.336 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=2.297 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9438.604 E(kin)=2810.145 temperature=193.187 | | Etotal =-12248.749 grad(E)=21.954 E(BOND)=1113.275 E(ANGL)=791.032 | | E(DIHE)=651.314 E(IMPR)=93.772 E(VDW )=858.279 E(ELEC)=-16541.371 | | E(HARM)=769.255 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=11.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=484.868 E(kin)=194.068 temperature=13.341 | | Etotal =355.438 grad(E)=1.405 E(BOND)=92.490 E(ANGL)=70.259 | | E(DIHE)=2.870 E(IMPR)=4.179 E(VDW )=58.195 E(ELEC)=93.493 | | E(HARM)=186.104 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=1.859 | | 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 463120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9297.317 E(kin)=2988.392 temperature=205.441 | | Etotal =-12285.709 grad(E)=21.452 E(BOND)=1092.416 E(ANGL)=767.722 | | E(DIHE)=654.120 E(IMPR)=92.898 E(VDW )=886.130 E(ELEC)=-16557.603 | | E(HARM)=754.724 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=18.485 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9244.336 E(kin)=2926.635 temperature=201.195 | | Etotal =-12170.971 grad(E)=22.338 E(BOND)=1133.500 E(ANGL)=796.434 | | E(DIHE)=653.712 E(IMPR)=93.796 E(VDW )=847.925 E(ELEC)=-16507.372 | | E(HARM)=794.194 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=13.100 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.662 E(kin)=59.142 temperature=4.066 | | Etotal =63.362 grad(E)=0.540 E(BOND)=49.095 E(ANGL)=22.797 | | E(DIHE)=3.627 E(IMPR)=2.685 E(VDW )=27.110 E(ELEC)=47.110 | | E(HARM)=15.181 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=1.919 | | E(COUP)=0.000 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)=-9390.037 E(kin)=2839.268 temperature=195.189 | | Etotal =-12229.305 grad(E)=22.050 E(BOND)=1118.331 E(ANGL)=792.383 | | E(DIHE)=651.914 E(IMPR)=93.778 E(VDW )=855.690 E(ELEC)=-16532.872 | | E(HARM)=775.490 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=12.181 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=428.458 E(kin)=177.948 temperature=12.233 | | Etotal =311.272 grad(E)=1.257 E(BOND)=84.232 E(ANGL)=61.949 | | E(DIHE)=3.247 E(IMPR)=3.860 E(VDW )=52.381 E(ELEC)=85.599 | | E(HARM)=161.710 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=1.948 | | E(COUP)=0.000 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] : -4.23805 -8.12503 -27.18049 velocity [A/ps] : 0.01941 0.06983 0.04662 ang. mom. [amu A/ps] : 120001.48727 34216.97558 91582.06975 kin. ener. [Kcal/mol] : 2.16514 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: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23805 -8.12503 -27.18049 velocity [A/ps] : -0.01775 0.02286 -0.02749 ang. mom. [amu A/ps] : 69483.81675 24701.11391 43487.52440 kin. ener. [Kcal/mol] : 0.46449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23805 -8.12503 -27.18049 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)=-8567.958 E(kin)=4472.476 temperature=307.466 | | Etotal =-13040.433 grad(E)=21.091 E(BOND)=1092.416 E(ANGL)=767.722 | | E(DIHE)=654.120 E(IMPR)=92.898 E(VDW )=886.130 E(ELEC)=-16557.603 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=18.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6238.515 E(kin)=4230.562 temperature=290.835 | | Etotal =-10469.077 grad(E)=28.963 E(BOND)=1666.063 E(ANGL)=1193.726 | | E(DIHE)=657.383 E(IMPR)=106.951 E(VDW )=788.179 E(ELEC)=-16092.821 | | E(HARM)=1190.080 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=12.260 | | E(COUP)=0.000 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)=-7198.785 E(kin)=3981.119 temperature=273.687 | | Etotal =-11179.905 grad(E)=26.729 E(BOND)=1482.597 E(ANGL)=1086.908 | | E(DIHE)=653.852 E(IMPR)=100.437 E(VDW )=866.641 E(ELEC)=-16344.992 | | E(HARM)=951.409 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=18.214 | | E(COUP)=0.000 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)=789.130 E(kin)=219.048 temperature=15.059 | | Etotal =688.321 grad(E)=1.700 E(BOND)=115.857 E(ANGL)=100.604 | | E(DIHE)=2.652 E(IMPR)=4.422 E(VDW )=62.531 E(ELEC)=172.725 | | E(HARM)=402.891 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 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 464076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6295.144 E(kin)=4374.918 temperature=300.759 | | Etotal =-10670.062 grad(E)=28.865 E(BOND)=1604.629 E(ANGL)=1216.574 | | E(DIHE)=658.519 E(IMPR)=105.784 E(VDW )=973.165 E(ELEC)=-16358.175 | | E(HARM)=1113.733 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.539 | | 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)=-6241.912 E(kin)=4377.405 temperature=300.930 | | Etotal =-10619.317 grad(E)=28.323 E(BOND)=1612.536 E(ANGL)=1184.297 | | E(DIHE)=657.712 E(IMPR)=107.522 E(VDW )=862.286 E(ELEC)=-16194.119 | | E(HARM)=1127.625 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=16.410 | | E(COUP)=0.000 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)=19.896 E(kin)=79.085 temperature=5.437 | | Etotal =82.629 grad(E)=0.772 E(BOND)=55.321 E(ANGL)=51.539 | | E(DIHE)=3.421 E(IMPR)=2.222 E(VDW )=64.049 E(ELEC)=81.867 | | E(HARM)=15.911 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=5.508 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6720.349 E(kin)=4179.262 temperature=287.309 | | Etotal =-10899.611 grad(E)=27.526 E(BOND)=1547.566 E(ANGL)=1135.603 | | E(DIHE)=655.782 E(IMPR)=103.979 E(VDW )=864.463 E(ELEC)=-16269.555 | | E(HARM)=1039.517 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 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)=735.162 E(kin)=257.641 temperature=17.712 | | Etotal =564.687 grad(E)=1.542 E(BOND)=111.636 E(ANGL)=93.595 | | E(DIHE)=3.618 E(IMPR)=4.979 E(VDW )=63.332 E(ELEC)=154.786 | | E(HARM)=298.413 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=5.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6268.932 E(kin)=4372.309 temperature=300.580 | | Etotal =-10641.241 grad(E)=28.045 E(BOND)=1599.105 E(ANGL)=1173.530 | | E(DIHE)=653.542 E(IMPR)=100.619 E(VDW )=818.076 E(ELEC)=-16167.759 | | E(HARM)=1159.141 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=16.825 | | E(COUP)=0.000 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)=-6319.572 E(kin)=4358.088 temperature=299.602 | | Etotal =-10677.660 grad(E)=28.136 E(BOND)=1601.090 E(ANGL)=1176.698 | | E(DIHE)=657.511 E(IMPR)=106.218 E(VDW )=904.421 E(ELEC)=-16270.226 | | E(HARM)=1126.702 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=14.273 | | E(COUP)=0.000 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)=24.346 E(kin)=66.577 temperature=4.577 | | Etotal =70.827 grad(E)=0.531 E(BOND)=59.020 E(ANGL)=36.783 | | E(DIHE)=2.591 E(IMPR)=5.240 E(VDW )=44.437 E(ELEC)=59.567 | | E(HARM)=22.649 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.188 | | E(COUP)=0.000 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)=-6586.756 E(kin)=4238.871 temperature=291.407 | | Etotal =-10825.627 grad(E)=27.729 E(BOND)=1565.408 E(ANGL)=1149.301 | | E(DIHE)=656.358 E(IMPR)=104.725 E(VDW )=877.783 E(ELEC)=-16269.779 | | E(HARM)=1068.579 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=16.299 | | E(COUP)=0.000 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)=629.444 E(kin)=229.862 temperature=15.802 | | Etotal =474.553 grad(E)=1.327 E(BOND)=100.530 E(ANGL)=81.647 | | E(DIHE)=3.411 E(IMPR)=5.176 E(VDW )=60.720 E(ELEC)=130.978 | | E(HARM)=247.441 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.799 | | 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 463690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6418.342 E(kin)=4417.029 temperature=303.654 | | Etotal =-10835.371 grad(E)=27.321 E(BOND)=1548.947 E(ANGL)=1176.286 | | E(DIHE)=661.370 E(IMPR)=103.511 E(VDW )=911.297 E(ELEC)=-16319.736 | | E(HARM)=1058.945 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=17.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6331.020 E(kin)=4390.013 temperature=301.797 | | Etotal =-10721.033 grad(E)=28.077 E(BOND)=1593.870 E(ANGL)=1181.475 | | E(DIHE)=657.484 E(IMPR)=102.220 E(VDW )=865.429 E(ELEC)=-16254.487 | | E(HARM)=1106.046 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=19.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.515 E(kin)=51.713 temperature=3.555 | | Etotal =72.234 grad(E)=0.454 E(BOND)=53.643 E(ANGL)=25.485 | | E(DIHE)=3.261 E(IMPR)=1.449 E(VDW )=45.050 E(ELEC)=79.335 | | E(HARM)=30.888 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 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)=-6522.822 E(kin)=4276.656 temperature=294.004 | | Etotal =-10799.479 grad(E)=27.816 E(BOND)=1572.523 E(ANGL)=1157.345 | | E(DIHE)=656.640 E(IMPR)=104.099 E(VDW )=874.694 E(ELEC)=-16265.956 | | E(HARM)=1077.946 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=17.066 | | E(COUP)=0.000 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)=556.756 E(kin)=211.138 temperature=14.515 | | Etotal =415.037 grad(E)=1.181 E(BOND)=91.929 E(ANGL)=73.186 | | E(DIHE)=3.409 E(IMPR)=4.669 E(VDW )=57.456 E(ELEC)=120.349 | | E(HARM)=215.458 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 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] : -4.23721 -8.12322 -27.17700 velocity [A/ps] : -0.03927 -0.00028 -0.03028 ang. mom. [amu A/ps] :-219175.40727 35375.58643 63169.31177 kin. ener. [Kcal/mol] : 0.71705 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: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23721 -8.12322 -27.17700 velocity [A/ps] : 0.04551 -0.01142 0.03476 ang. mom. [amu A/ps] : -79527.99755 -41701.96918 -51471.23752 kin. ener. [Kcal/mol] : 0.99437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23721 -8.12322 -27.17700 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)=-6211.740 E(kin)=5682.576 temperature=390.656 | | Etotal =-11894.316 grad(E)=26.890 E(BOND)=1548.947 E(ANGL)=1176.286 | | E(DIHE)=661.370 E(IMPR)=103.511 E(VDW )=911.297 E(ELEC)=-16319.736 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=17.038 | | 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 463986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3268.069 E(kin)=5595.683 temperature=384.682 | | Etotal =-8863.752 grad(E)=34.103 E(BOND)=2192.278 E(ANGL)=1582.874 | | E(DIHE)=649.222 E(IMPR)=119.138 E(VDW )=778.836 E(ELEC)=-15851.213 | | E(HARM)=1628.588 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=21.891 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4496.263 E(kin)=5335.621 temperature=366.804 | | Etotal =-9831.884 grad(E)=31.654 E(BOND)=1944.618 E(ANGL)=1422.840 | | E(DIHE)=655.490 E(IMPR)=107.425 E(VDW )=885.280 E(ELEC)=-16100.253 | | E(HARM)=1223.699 E(CDIH)=8.071 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)=971.654 E(kin)=232.519 temperature=15.985 | | Etotal =848.712 grad(E)=1.583 E(BOND)=157.158 E(ANGL)=116.680 | | E(DIHE)=3.601 E(IMPR)=8.987 E(VDW )=73.763 E(ELEC)=145.164 | | E(HARM)=537.798 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=5.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3316.982 E(kin)=5791.977 temperature=398.177 | | Etotal =-9108.959 grad(E)=34.146 E(BOND)=2132.920 E(ANGL)=1638.905 | | E(DIHE)=652.785 E(IMPR)=120.503 E(VDW )=953.222 E(ELEC)=-16098.147 | | E(HARM)=1470.240 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=14.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3261.031 E(kin)=5831.979 temperature=400.927 | | Etotal =-9093.010 grad(E)=33.448 E(BOND)=2131.205 E(ANGL)=1570.153 | | E(DIHE)=651.484 E(IMPR)=118.359 E(VDW )=825.009 E(ELEC)=-15887.610 | | E(HARM)=1474.395 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=17.129 | | E(COUP)=0.000 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)=41.106 E(kin)=73.401 temperature=5.046 | | Etotal =82.416 grad(E)=0.444 E(BOND)=61.793 E(ANGL)=45.581 | | E(DIHE)=1.664 E(IMPR)=4.722 E(VDW )=52.341 E(ELEC)=92.192 | | E(HARM)=53.985 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 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)=-3878.647 E(kin)=5583.800 temperature=383.866 | | Etotal =-9462.447 grad(E)=32.551 E(BOND)=2037.912 E(ANGL)=1496.496 | | E(DIHE)=653.487 E(IMPR)=112.892 E(VDW )=855.145 E(ELEC)=-15993.932 | | E(HARM)=1349.047 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=19.037 | | 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 100 steps ----------------------- | E(kin)+E(total)=924.311 E(kin)=302.191 temperature=20.774 | | Etotal =707.132 grad(E)=1.468 E(BOND)=151.533 E(ANGL)=115.201 | | E(DIHE)=3.447 E(IMPR)=9.023 E(VDW )=70.699 E(ELEC)=161.525 | | E(HARM)=402.222 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=4.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3348.742 E(kin)=5801.170 temperature=398.809 | | Etotal =-9149.913 grad(E)=33.234 E(BOND)=2103.131 E(ANGL)=1575.681 | | E(DIHE)=657.824 E(IMPR)=104.127 E(VDW )=862.193 E(ELEC)=-15908.793 | | E(HARM)=1420.636 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=22.660 | | E(COUP)=0.000 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)=-3364.239 E(kin)=5822.837 temperature=400.298 | | Etotal =-9187.076 grad(E)=33.308 E(BOND)=2114.122 E(ANGL)=1553.328 | | E(DIHE)=651.545 E(IMPR)=110.116 E(VDW )=912.500 E(ELEC)=-15969.930 | | E(HARM)=1414.806 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=19.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.664 E(kin)=76.126 temperature=5.233 | | Etotal =73.596 grad(E)=0.587 E(BOND)=67.870 E(ANGL)=38.129 | | E(DIHE)=2.721 E(IMPR)=5.061 E(VDW )=46.520 E(ELEC)=72.421 | | E(HARM)=21.607 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 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)=-3707.177 E(kin)=5663.479 temperature=389.343 | | Etotal =-9370.657 grad(E)=32.803 E(BOND)=2063.315 E(ANGL)=1515.440 | | E(DIHE)=652.839 E(IMPR)=111.967 E(VDW )=874.263 E(ELEC)=-15985.931 | | E(HARM)=1370.967 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=19.036 | | E(COUP)=0.000 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)=792.757 E(kin)=274.788 temperature=18.891 | | Etotal =593.307 grad(E)=1.296 E(BOND)=134.663 E(ANGL)=100.249 | | E(DIHE)=3.351 E(IMPR)=8.033 E(VDW )=69.171 E(ELEC)=138.816 | | E(HARM)=330.109 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=4.192 | | 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 463917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3422.403 E(kin)=5930.999 temperature=407.734 | | Etotal =-9353.402 grad(E)=32.291 E(BOND)=2014.683 E(ANGL)=1443.571 | | E(DIHE)=660.654 E(IMPR)=110.697 E(VDW )=905.776 E(ELEC)=-15849.684 | | E(HARM)=1333.877 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=20.210 | | E(COUP)=0.000 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)=-3381.411 E(kin)=5832.869 temperature=400.988 | | Etotal =-9214.280 grad(E)=33.232 E(BOND)=2099.816 E(ANGL)=1560.005 | | E(DIHE)=658.274 E(IMPR)=114.069 E(VDW )=838.619 E(ELEC)=-15904.102 | | E(HARM)=1394.149 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=17.585 | | E(COUP)=0.000 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)=20.962 E(kin)=60.195 temperature=4.138 | | Etotal =61.700 grad(E)=0.440 E(BOND)=54.717 E(ANGL)=44.776 | | E(DIHE)=4.809 E(IMPR)=7.011 E(VDW )=22.647 E(ELEC)=38.509 | | E(HARM)=43.745 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=3.220 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3625.736 E(kin)=5705.827 temperature=392.254 | | Etotal =-9331.562 grad(E)=32.911 E(BOND)=2072.440 E(ANGL)=1526.582 | | E(DIHE)=654.198 E(IMPR)=112.492 E(VDW )=865.352 E(ELEC)=-15965.474 | | E(HARM)=1376.762 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=18.673 | | E(COUP)=0.000 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)=700.967 E(kin)=250.833 temperature=17.244 | | Etotal =519.179 grad(E)=1.159 E(BOND)=120.826 E(ANGL)=91.711 | | E(DIHE)=4.443 E(IMPR)=7.843 E(VDW )=62.888 E(ELEC)=126.801 | | E(HARM)=286.894 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 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] : -4.24022 -8.12262 -27.17612 velocity [A/ps] : 0.02947 0.01065 0.03290 ang. mom. [amu A/ps] : 48224.43625 -70506.95609 48226.09189 kin. ener. [Kcal/mol] : 0.60194 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: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1877 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.24022 -8.12262 -27.17612 velocity [A/ps] : -0.01948 -0.00388 0.00064 ang. mom. [amu A/ps] : 146988.52338 338315.20629-210269.91277 kin. ener. [Kcal/mol] : 0.11515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.24022 -8.12262 -27.17612 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)=-3339.965 E(kin)=7347.314 temperature=505.101 | | Etotal =-10687.278 grad(E)=31.734 E(BOND)=2014.683 E(ANGL)=1443.571 | | E(DIHE)=660.654 E(IMPR)=110.697 E(VDW )=905.776 E(ELEC)=-15849.684 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=20.210 | | E(COUP)=0.000 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 464024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-135.509 E(kin)=7084.669 temperature=487.045 | | Etotal =-7220.178 grad(E)=38.845 E(BOND)=2659.201 E(ANGL)=2010.353 | | E(DIHE)=660.647 E(IMPR)=137.207 E(VDW )=720.867 E(ELEC)=-15373.610 | | E(HARM)=1928.562 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 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)=-1603.384 E(kin)=6744.292 temperature=463.645 | | Etotal =-8347.675 grad(E)=36.381 E(BOND)=2426.875 E(ANGL)=1804.371 | | E(DIHE)=659.999 E(IMPR)=123.497 E(VDW )=830.188 E(ELEC)=-15676.011 | | E(HARM)=1444.111 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=27.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1092.220 E(kin)=239.254 temperature=16.448 | | Etotal =1022.121 grad(E)=1.643 E(BOND)=175.260 E(ANGL)=146.796 | | E(DIHE)=4.638 E(IMPR)=7.688 E(VDW )=84.570 E(ELEC)=186.563 | | E(HARM)=661.879 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=5.680 | | 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 464567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-228.300 E(kin)=7259.730 temperature=499.080 | | Etotal =-7488.030 grad(E)=38.724 E(BOND)=2698.666 E(ANGL)=1989.530 | | E(DIHE)=641.762 E(IMPR)=129.277 E(VDW )=930.164 E(ELEC)=-15638.017 | | E(HARM)=1716.657 E(CDIH)=9.269 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-212.632 E(kin)=7294.356 temperature=501.460 | | Etotal =-7506.988 grad(E)=38.175 E(BOND)=2641.156 E(ANGL)=1965.514 | | E(DIHE)=648.779 E(IMPR)=122.260 E(VDW )=806.768 E(ELEC)=-15457.945 | | E(HARM)=1730.159 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=26.845 | | E(COUP)=0.000 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)=57.619 E(kin)=91.774 temperature=6.309 | | Etotal =96.627 grad(E)=0.683 E(BOND)=63.382 E(ANGL)=70.086 | | E(DIHE)=4.579 E(IMPR)=5.398 E(VDW )=72.724 E(ELEC)=64.271 | | E(HARM)=53.858 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=5.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-908.008 E(kin)=7019.324 temperature=482.553 | | Etotal =-7927.332 grad(E)=37.278 E(BOND)=2534.015 E(ANGL)=1884.942 | | E(DIHE)=654.389 E(IMPR)=122.879 E(VDW )=818.478 E(ELEC)=-15566.978 | | E(HARM)=1587.135 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=27.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1040.038 E(kin)=329.356 temperature=22.642 | | Etotal =838.882 grad(E)=1.545 E(BOND)=169.841 E(ANGL)=140.436 | | E(DIHE)=7.261 E(IMPR)=6.671 E(VDW )=79.734 E(ELEC)=177.078 | | E(HARM)=490.864 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=5.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-261.832 E(kin)=7216.123 temperature=496.082 | | Etotal =-7477.954 grad(E)=38.499 E(BOND)=2706.462 E(ANGL)=1892.393 | | E(DIHE)=644.842 E(IMPR)=127.784 E(VDW )=768.190 E(ELEC)=-15366.185 | | E(HARM)=1711.095 E(CDIH)=11.461 E(NCS )=0.000 E(NOE )=26.005 | | E(COUP)=0.000 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)=-286.959 E(kin)=7276.858 temperature=500.257 | | Etotal =-7563.818 grad(E)=38.099 E(BOND)=2631.307 E(ANGL)=1923.615 | | E(DIHE)=640.195 E(IMPR)=122.382 E(VDW )=862.404 E(ELEC)=-15495.932 | | E(HARM)=1715.654 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=27.879 | | E(COUP)=0.000 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)=23.248 E(kin)=73.069 temperature=5.023 | | Etotal =73.353 grad(E)=0.569 E(BOND)=67.287 E(ANGL)=58.671 | | E(DIHE)=2.653 E(IMPR)=5.604 E(VDW )=77.255 E(ELEC)=95.782 | | E(HARM)=19.811 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 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)=-700.992 E(kin)=7105.169 temperature=488.454 | | Etotal =-7806.160 grad(E)=37.552 E(BOND)=2566.446 E(ANGL)=1897.833 | | E(DIHE)=649.657 E(IMPR)=122.713 E(VDW )=833.120 E(ELEC)=-15543.296 | | E(HARM)=1629.975 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=27.503 | | 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 150 steps ----------------------- | E(kin)+E(total)=898.338 E(kin)=298.052 temperature=20.490 | | Etotal =707.324 grad(E)=1.360 E(BOND)=151.140 E(ANGL)=120.946 | | E(DIHE)=9.070 E(IMPR)=6.340 E(VDW )=81.588 E(ELEC)=158.380 | | E(HARM)=405.504 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=5.369 | | 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 464656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-332.529 E(kin)=7466.334 temperature=513.283 | | Etotal =-7798.863 grad(E)=37.269 E(BOND)=2521.624 E(ANGL)=1854.108 | | E(DIHE)=658.104 E(IMPR)=118.246 E(VDW )=802.276 E(ELEC)=-15448.518 | | E(HARM)=1663.996 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=22.308 | | 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)=-232.859 E(kin)=7290.427 temperature=501.190 | | Etotal =-7523.286 grad(E)=38.183 E(BOND)=2623.338 E(ANGL)=1915.234 | | E(DIHE)=656.654 E(IMPR)=116.164 E(VDW )=780.665 E(ELEC)=-15365.005 | | E(HARM)=1712.312 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=28.481 | | 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)=41.327 E(kin)=75.709 temperature=5.205 | | Etotal =95.921 grad(E)=0.466 E(BOND)=74.843 E(ANGL)=48.287 | | E(DIHE)=5.204 E(IMPR)=4.927 E(VDW )=29.697 E(ELEC)=51.646 | | E(HARM)=28.858 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 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)=-583.958 E(kin)=7151.483 temperature=491.638 | | Etotal =-7735.442 grad(E)=37.709 E(BOND)=2580.669 E(ANGL)=1902.183 | | E(DIHE)=651.406 E(IMPR)=121.076 E(VDW )=820.006 E(ELEC)=-15498.724 | | E(HARM)=1650.559 E(CDIH)=9.634 E(NCS )=0.000 E(NOE )=27.748 | | 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 200 steps ----------------------- | E(kin)+E(total)=804.224 E(kin)=272.937 temperature=18.763 | | Etotal =626.525 grad(E)=1.231 E(BOND)=138.346 E(ANGL)=107.753 | | E(DIHE)=8.812 E(IMPR)=6.652 E(VDW )=75.689 E(ELEC)=159.500 | | E(HARM)=353.276 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=5.156 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01716 0.01708 0.03354 ang. mom. [amu A/ps] : 125982.35660 -36043.28869-180854.58884 kin. ener. [Kcal/mol] : 0.49889 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: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4880 SELRPN: 0 atoms have been selected out of 4880 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.06321 -0.00878 0.02213 ang. mom. [amu A/ps] : 59613.34365 367237.74762-448220.90001 kin. ener. [Kcal/mol] : 1.33053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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 12289 exclusions, 4145 interactions(1-4) and 8144 GB exclusions NBONDS: found 464920 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)=-956.281 E(kin)=7190.370 temperature=494.311 | | Etotal =-8146.651 grad(E)=36.888 E(BOND)=2521.624 E(ANGL)=1854.108 | | E(DIHE)=1974.312 E(IMPR)=118.246 E(VDW )=802.276 E(ELEC)=-15448.518 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=22.308 | | 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 465129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-659.043 E(kin)=7253.444 temperature=498.647 | | Etotal =-7912.487 grad(E)=37.123 E(BOND)=2412.972 E(ANGL)=2095.275 | | E(DIHE)=1646.531 E(IMPR)=131.329 E(VDW )=629.545 E(ELEC)=-14868.190 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=28.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-756.914 E(kin)=7236.922 temperature=497.512 | | Etotal =-7993.836 grad(E)=36.899 E(BOND)=2469.655 E(ANGL)=1978.093 | | E(DIHE)=1790.280 E(IMPR)=125.636 E(VDW )=809.731 E(ELEC)=-15208.157 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=28.258 | | E(COUP)=0.000 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)=116.433 E(kin)=90.008 temperature=6.188 | | Etotal =129.260 grad(E)=0.403 E(BOND)=81.126 E(ANGL)=71.500 | | E(DIHE)=89.604 E(IMPR)=5.141 E(VDW )=110.368 E(ELEC)=201.006 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=6.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-885.958 E(kin)=7331.433 temperature=504.009 | | Etotal =-8217.391 grad(E)=37.383 E(BOND)=2360.943 E(ANGL)=2086.628 | | E(DIHE)=1621.957 E(IMPR)=148.680 E(VDW )=512.598 E(ELEC)=-15001.442 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=34.156 | | E(COUP)=0.000 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)=-806.145 E(kin)=7305.432 temperature=502.221 | | Etotal =-8111.578 grad(E)=36.793 E(BOND)=2430.217 E(ANGL)=2019.839 | | E(DIHE)=1623.916 E(IMPR)=135.893 E(VDW )=524.849 E(ELEC)=-14892.113 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=34.605 | | E(COUP)=0.000 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)=63.626 E(kin)=75.394 temperature=5.183 | | Etotal =83.344 grad(E)=0.414 E(BOND)=70.517 E(ANGL)=52.009 | | E(DIHE)=14.365 E(IMPR)=6.170 E(VDW )=31.696 E(ELEC)=57.698 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=6.501 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-781.530 E(kin)=7271.177 temperature=499.867 | | Etotal =-8052.707 grad(E)=36.846 E(BOND)=2449.936 E(ANGL)=1998.966 | | E(DIHE)=1707.098 E(IMPR)=130.765 E(VDW )=667.290 E(ELEC)=-15050.135 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=31.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.997 E(kin)=89.812 temperature=6.174 | | Etotal =123.665 grad(E)=0.412 E(BOND)=78.523 E(ANGL)=65.911 | | E(DIHE)=105.057 E(IMPR)=7.652 E(VDW )=163.958 E(ELEC)=216.419 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1224.782 E(kin)=7351.154 temperature=505.365 | | Etotal =-8575.936 grad(E)=36.687 E(BOND)=2294.993 E(ANGL)=2118.693 | | E(DIHE)=1575.947 E(IMPR)=158.843 E(VDW )=648.092 E(ELEC)=-15424.352 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=43.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1121.586 E(kin)=7316.363 temperature=502.973 | | Etotal =-8437.948 grad(E)=36.365 E(BOND)=2391.306 E(ANGL)=2045.290 | | E(DIHE)=1609.506 E(IMPR)=156.043 E(VDW )=583.931 E(ELEC)=-15281.263 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=43.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.011 E(kin)=81.794 temperature=5.623 | | Etotal =101.914 grad(E)=0.551 E(BOND)=65.534 E(ANGL)=53.632 | | E(DIHE)=17.062 E(IMPR)=6.021 E(VDW )=55.095 E(ELEC)=117.055 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=9.588 | | E(COUP)=0.000 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)=-894.882 E(kin)=7286.239 temperature=500.902 | | Etotal =-8181.121 grad(E)=36.686 E(BOND)=2430.393 E(ANGL)=2014.407 | | E(DIHE)=1674.567 E(IMPR)=139.191 E(VDW )=639.504 E(ELEC)=-15127.178 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 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)=186.039 E(kin)=89.785 temperature=6.172 | | Etotal =215.958 grad(E)=0.516 E(BOND)=79.410 E(ANGL)=65.817 | | E(DIHE)=97.834 E(IMPR)=13.897 E(VDW )=143.100 E(ELEC)=218.319 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=9.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1474.850 E(kin)=7360.654 temperature=506.018 | | Etotal =-8835.504 grad(E)=35.907 E(BOND)=2298.908 E(ANGL)=1997.591 | | E(DIHE)=1561.069 E(IMPR)=162.633 E(VDW )=764.442 E(ELEC)=-15676.966 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=47.021 | | E(COUP)=0.000 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)=-1342.075 E(kin)=7302.344 temperature=502.009 | | Etotal =-8644.419 grad(E)=36.159 E(BOND)=2366.815 E(ANGL)=2060.540 | | E(DIHE)=1574.370 E(IMPR)=157.741 E(VDW )=698.065 E(ELEC)=-15552.747 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=37.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.394 E(kin)=64.805 temperature=4.455 | | Etotal =97.537 grad(E)=0.432 E(BOND)=62.424 E(ANGL)=50.888 | | E(DIHE)=7.348 E(IMPR)=3.652 E(VDW )=34.235 E(ELEC)=70.145 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 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)=-1006.680 E(kin)=7290.265 temperature=501.179 | | Etotal =-8296.945 grad(E)=36.554 E(BOND)=2414.498 E(ANGL)=2025.941 | | E(DIHE)=1649.518 E(IMPR)=143.828 E(VDW )=654.144 E(ELEC)=-15233.570 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=36.105 | | E(COUP)=0.000 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)=253.826 E(kin)=84.525 temperature=5.811 | | Etotal =278.573 grad(E)=0.546 E(BOND)=80.384 E(ANGL)=65.539 | | E(DIHE)=95.260 E(IMPR)=14.584 E(VDW )=127.649 E(ELEC)=266.337 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=9.480 | | 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 479153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1672.833 E(kin)=7343.550 temperature=504.842 | | Etotal =-9016.383 grad(E)=35.304 E(BOND)=2321.494 E(ANGL)=2047.405 | | E(DIHE)=1550.722 E(IMPR)=175.827 E(VDW )=774.141 E(ELEC)=-15942.496 | | E(HARM)=0.000 E(CDIH)=16.390 E(NCS )=0.000 E(NOE )=40.135 | | E(COUP)=0.000 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)=-1579.927 E(kin)=7297.044 temperature=501.645 | | Etotal =-8876.971 grad(E)=35.920 E(BOND)=2335.194 E(ANGL)=2052.810 | | E(DIHE)=1557.274 E(IMPR)=162.817 E(VDW )=761.165 E(ELEC)=-15793.324 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=34.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.123 E(kin)=61.528 temperature=4.230 | | Etotal =76.656 grad(E)=0.472 E(BOND)=63.970 E(ANGL)=38.701 | | E(DIHE)=7.393 E(IMPR)=14.935 E(VDW )=12.752 E(ELEC)=60.585 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=3.918 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1121.329 E(kin)=7291.621 temperature=501.272 | | Etotal =-8412.950 grad(E)=36.427 E(BOND)=2398.637 E(ANGL)=2031.314 | | E(DIHE)=1631.069 E(IMPR)=147.626 E(VDW )=675.548 E(ELEC)=-15345.521 | | E(HARM)=0.000 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=35.825 | | E(COUP)=0.000 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)=323.252 E(kin)=80.499 temperature=5.534 | | Etotal =342.178 grad(E)=0.589 E(BOND)=83.630 E(ANGL)=62.059 | | E(DIHE)=92.908 E(IMPR)=16.506 E(VDW )=122.067 E(ELEC)=328.046 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=8.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1737.726 E(kin)=7330.225 temperature=503.926 | | Etotal =-9067.951 grad(E)=35.615 E(BOND)=2403.127 E(ANGL)=1998.790 | | E(DIHE)=1586.142 E(IMPR)=154.413 E(VDW )=632.473 E(ELEC)=-15903.690 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=52.640 | | E(COUP)=0.000 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)=-1674.684 E(kin)=7280.878 temperature=500.533 | | Etotal =-8955.562 grad(E)=35.784 E(BOND)=2328.006 E(ANGL)=2078.098 | | E(DIHE)=1578.631 E(IMPR)=165.121 E(VDW )=677.594 E(ELEC)=-15835.573 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=39.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.531 E(kin)=57.980 temperature=3.986 | | Etotal =63.373 grad(E)=0.233 E(BOND)=71.718 E(ANGL)=31.342 | | E(DIHE)=12.958 E(IMPR)=5.763 E(VDW )=72.002 E(ELEC)=92.831 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=6.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1213.555 E(kin)=7289.831 temperature=501.149 | | Etotal =-8503.386 grad(E)=36.320 E(BOND)=2386.865 E(ANGL)=2039.112 | | E(DIHE)=1622.329 E(IMPR)=150.542 E(VDW )=675.889 E(ELEC)=-15427.196 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 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)=360.146 E(kin)=77.307 temperature=5.315 | | Etotal =373.006 grad(E)=0.597 E(BOND)=85.898 E(ANGL)=60.640 | | E(DIHE)=87.196 E(IMPR)=16.586 E(VDW )=115.246 E(ELEC)=352.802 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=8.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1849.233 E(kin)=7328.187 temperature=503.786 | | Etotal =-9177.420 grad(E)=35.254 E(BOND)=2349.521 E(ANGL)=2067.400 | | E(DIHE)=1584.879 E(IMPR)=167.975 E(VDW )=672.111 E(ELEC)=-16063.229 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=32.410 | | E(COUP)=0.000 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)=-1799.042 E(kin)=7286.417 temperature=500.914 | | Etotal =-9085.460 grad(E)=35.548 E(BOND)=2308.408 E(ANGL)=2067.461 | | E(DIHE)=1585.942 E(IMPR)=165.919 E(VDW )=712.155 E(ELEC)=-15976.355 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=39.940 | | E(COUP)=0.000 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)=24.717 E(kin)=44.841 temperature=3.083 | | Etotal =46.775 grad(E)=0.156 E(BOND)=49.426 E(ANGL)=32.447 | | E(DIHE)=7.381 E(IMPR)=3.627 E(VDW )=24.005 E(ELEC)=36.789 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 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)=-1297.196 E(kin)=7289.343 temperature=501.115 | | Etotal =-8586.539 grad(E)=36.210 E(BOND)=2375.657 E(ANGL)=2043.162 | | E(DIHE)=1617.131 E(IMPR)=152.739 E(VDW )=681.070 E(ELEC)=-15505.647 | | E(HARM)=0.000 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=36.888 | | E(COUP)=0.000 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)=391.456 E(kin)=73.562 temperature=5.057 | | Etotal =401.319 grad(E)=0.618 E(BOND)=86.181 E(ANGL)=58.315 | | E(DIHE)=81.774 E(IMPR)=16.329 E(VDW )=107.832 E(ELEC)=379.221 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 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 499939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2014.807 E(kin)=7282.789 temperature=500.665 | | Etotal =-9297.596 grad(E)=35.544 E(BOND)=2345.109 E(ANGL)=1993.424 | | E(DIHE)=1543.028 E(IMPR)=159.776 E(VDW )=617.495 E(ELEC)=-15999.889 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=27.919 | | E(COUP)=0.000 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)=-1905.285 E(kin)=7293.386 temperature=501.393 | | Etotal =-9198.672 grad(E)=35.465 E(BOND)=2292.636 E(ANGL)=2041.410 | | E(DIHE)=1579.665 E(IMPR)=155.740 E(VDW )=637.251 E(ELEC)=-15955.098 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=34.727 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.830 E(kin)=46.434 temperature=3.192 | | Etotal =75.822 grad(E)=0.300 E(BOND)=53.419 E(ANGL)=27.376 | | E(DIHE)=24.196 E(IMPR)=5.263 E(VDW )=42.068 E(ELEC)=50.319 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=4.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1373.207 E(kin)=7289.848 temperature=501.150 | | Etotal =-8663.056 grad(E)=36.117 E(BOND)=2365.280 E(ANGL)=2042.943 | | E(DIHE)=1612.448 E(IMPR)=153.114 E(VDW )=675.593 E(ELEC)=-15561.829 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=36.618 | | E(COUP)=0.000 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)=418.166 E(kin)=70.755 temperature=4.864 | | Etotal =427.349 grad(E)=0.637 E(BOND)=87.231 E(ANGL)=55.404 | | E(DIHE)=77.960 E(IMPR)=15.419 E(VDW )=102.983 E(ELEC)=385.024 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=7.894 | | 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 507580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2064.315 E(kin)=7275.892 temperature=500.191 | | Etotal =-9340.207 grad(E)=35.654 E(BOND)=2333.438 E(ANGL)=2023.121 | | E(DIHE)=1515.650 E(IMPR)=174.732 E(VDW )=691.635 E(ELEC)=-16134.376 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=46.526 | | E(COUP)=0.000 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)=-2059.111 E(kin)=7279.728 temperature=500.454 | | Etotal =-9338.839 grad(E)=35.337 E(BOND)=2276.968 E(ANGL)=2045.324 | | E(DIHE)=1508.706 E(IMPR)=166.220 E(VDW )=660.900 E(ELEC)=-16050.126 | | E(HARM)=0.000 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=39.149 | | E(COUP)=0.000 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)=12.671 E(kin)=39.128 temperature=2.690 | | Etotal =37.343 grad(E)=0.253 E(BOND)=49.849 E(ANGL)=33.180 | | E(DIHE)=11.699 E(IMPR)=7.310 E(VDW )=35.427 E(ELEC)=67.264 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 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)=-1449.419 E(kin)=7288.724 temperature=501.073 | | Etotal =-8738.143 grad(E)=36.030 E(BOND)=2355.467 E(ANGL)=2043.207 | | E(DIHE)=1600.921 E(IMPR)=154.570 E(VDW )=673.960 E(ELEC)=-15616.084 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=36.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=449.352 E(kin)=68.045 temperature=4.678 | | Etotal =455.626 grad(E)=0.654 E(BOND)=88.375 E(ANGL)=53.399 | | E(DIHE)=80.502 E(IMPR)=15.305 E(VDW )=97.917 E(ELEC)=394.745 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 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 515389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2202.804 E(kin)=7328.200 temperature=503.787 | | Etotal =-9531.003 grad(E)=34.941 E(BOND)=2253.797 E(ANGL)=1954.387 | | E(DIHE)=1517.011 E(IMPR)=171.296 E(VDW )=639.523 E(ELEC)=-16121.146 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=41.498 | | E(COUP)=0.000 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)=-2123.721 E(kin)=7290.703 temperature=501.209 | | Etotal =-9414.424 grad(E)=35.244 E(BOND)=2269.900 E(ANGL)=2035.460 | | E(DIHE)=1510.651 E(IMPR)=174.476 E(VDW )=662.198 E(ELEC)=-16118.950 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=38.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.406 E(kin)=39.740 temperature=2.732 | | Etotal =59.972 grad(E)=0.296 E(BOND)=40.179 E(ANGL)=32.721 | | E(DIHE)=6.301 E(IMPR)=3.265 E(VDW )=21.339 E(ELEC)=38.267 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=6.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1516.849 E(kin)=7288.922 temperature=501.086 | | Etotal =-8805.771 grad(E)=35.951 E(BOND)=2346.910 E(ANGL)=2042.433 | | E(DIHE)=1591.894 E(IMPR)=156.561 E(VDW )=672.784 E(ELEC)=-15666.371 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=37.013 | | 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 500 steps ----------------------- | E(kin)+E(total)=472.019 E(kin)=65.768 temperature=4.521 | | Etotal =477.867 grad(E)=0.670 E(BOND)=88.598 E(ANGL)=51.757 | | E(DIHE)=81.055 E(IMPR)=15.733 E(VDW )=93.204 E(ELEC)=403.914 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=7.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2197.442 E(kin)=7238.015 temperature=497.587 | | Etotal =-9435.458 grad(E)=35.199 E(BOND)=2333.746 E(ANGL)=2056.065 | | E(DIHE)=1491.048 E(IMPR)=167.656 E(VDW )=660.201 E(ELEC)=-16195.978 | | E(HARM)=0.000 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=40.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.827 E(kin)=7270.536 temperature=499.822 | | Etotal =-9473.363 grad(E)=35.086 E(BOND)=2256.104 E(ANGL)=2019.535 | | E(DIHE)=1515.725 E(IMPR)=173.291 E(VDW )=642.642 E(ELEC)=-16127.518 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=35.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.568 E(kin)=46.740 temperature=3.213 | | Etotal =52.264 grad(E)=0.168 E(BOND)=47.257 E(ANGL)=34.833 | | E(DIHE)=9.532 E(IMPR)=5.151 E(VDW )=13.732 E(ELEC)=53.349 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 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)=-1579.211 E(kin)=7287.250 temperature=500.971 | | Etotal =-8866.461 grad(E)=35.873 E(BOND)=2338.655 E(ANGL)=2040.351 | | E(DIHE)=1584.970 E(IMPR)=158.081 E(VDW )=670.044 E(ELEC)=-15708.293 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=36.832 | | 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 550 steps ----------------------- | E(kin)+E(total)=491.461 E(kin)=64.489 temperature=4.433 | | Etotal =494.650 grad(E)=0.688 E(BOND)=89.557 E(ANGL)=50.881 | | E(DIHE)=80.377 E(IMPR)=15.830 E(VDW )=89.384 E(ELEC)=407.614 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=7.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2283.508 E(kin)=7233.606 temperature=497.284 | | Etotal =-9517.114 grad(E)=35.284 E(BOND)=2324.679 E(ANGL)=2021.458 | | E(DIHE)=1500.579 E(IMPR)=163.854 E(VDW )=657.577 E(ELEC)=-16237.058 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 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)=-2236.545 E(kin)=7284.308 temperature=500.769 | | Etotal =-9520.854 grad(E)=35.036 E(BOND)=2252.288 E(ANGL)=2019.798 | | E(DIHE)=1492.860 E(IMPR)=163.955 E(VDW )=662.210 E(ELEC)=-16162.580 | | E(HARM)=0.000 E(CDIH)=12.162 E(NCS )=0.000 E(NOE )=38.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.090 E(kin)=44.564 temperature=3.064 | | Etotal =57.841 grad(E)=0.193 E(BOND)=48.940 E(ANGL)=33.525 | | E(DIHE)=9.487 E(IMPR)=4.252 E(VDW )=48.243 E(ELEC)=46.322 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=3.887 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1633.989 E(kin)=7287.005 temperature=500.955 | | Etotal =-8920.994 grad(E)=35.803 E(BOND)=2331.458 E(ANGL)=2038.638 | | E(DIHE)=1577.294 E(IMPR)=158.571 E(VDW )=669.391 E(ELEC)=-15746.150 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=36.967 | | 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 600 steps ----------------------- | E(kin)+E(total)=504.547 E(kin)=63.074 temperature=4.336 | | Etotal =507.227 grad(E)=0.700 E(BOND)=90.119 E(ANGL)=49.990 | | E(DIHE)=81.103 E(IMPR)=15.292 E(VDW )=86.732 E(ELEC)=410.179 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=7.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2377.047 E(kin)=7240.112 temperature=497.731 | | Etotal =-9617.159 grad(E)=35.005 E(BOND)=2308.392 E(ANGL)=2005.421 | | E(DIHE)=1479.102 E(IMPR)=152.046 E(VDW )=615.498 E(ELEC)=-16223.261 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=32.631 | | E(COUP)=0.000 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)=-2384.403 E(kin)=7284.628 temperature=500.791 | | Etotal =-9669.031 grad(E)=34.888 E(BOND)=2240.523 E(ANGL)=1998.478 | | E(DIHE)=1492.476 E(IMPR)=157.085 E(VDW )=634.976 E(ELEC)=-16237.392 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=32.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.812 E(kin)=47.791 temperature=3.285 | | Etotal =58.049 grad(E)=0.239 E(BOND)=45.665 E(ANGL)=23.458 | | E(DIHE)=7.166 E(IMPR)=2.615 E(VDW )=27.742 E(ELEC)=60.414 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 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)=-1691.713 E(kin)=7286.822 temperature=500.942 | | Etotal =-8978.535 grad(E)=35.733 E(BOND)=2324.463 E(ANGL)=2035.549 | | E(DIHE)=1570.769 E(IMPR)=158.457 E(VDW )=666.744 E(ELEC)=-15783.938 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=36.661 | | 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 650 steps ----------------------- | E(kin)+E(total)=524.588 E(kin)=62.036 temperature=4.265 | | Etotal =526.764 grad(E)=0.719 E(BOND)=90.798 E(ANGL)=49.635 | | E(DIHE)=81.157 E(IMPR)=14.715 E(VDW )=84.184 E(ELEC)=415.597 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=7.348 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2389.689 E(kin)=7289.526 temperature=501.128 | | Etotal =-9679.215 grad(E)=34.537 E(BOND)=2221.905 E(ANGL)=2041.009 | | E(DIHE)=1512.802 E(IMPR)=159.890 E(VDW )=567.517 E(ELEC)=-16215.727 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=24.650 | | E(COUP)=0.000 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)=-2376.190 E(kin)=7274.921 temperature=500.124 | | Etotal =-9651.111 grad(E)=34.840 E(BOND)=2233.454 E(ANGL)=2027.714 | | E(DIHE)=1479.330 E(IMPR)=164.801 E(VDW )=605.730 E(ELEC)=-16206.406 | | E(HARM)=0.000 E(CDIH)=14.035 E(NCS )=0.000 E(NOE )=30.231 | | E(COUP)=0.000 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)=17.176 E(kin)=37.168 temperature=2.555 | | Etotal =37.778 grad(E)=0.155 E(BOND)=48.143 E(ANGL)=30.646 | | E(DIHE)=10.855 E(IMPR)=6.071 E(VDW )=33.713 E(ELEC)=41.385 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=3.458 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1740.604 E(kin)=7285.972 temperature=500.884 | | Etotal =-9026.576 grad(E)=35.669 E(BOND)=2317.962 E(ANGL)=2034.989 | | E(DIHE)=1564.238 E(IMPR)=158.910 E(VDW )=662.386 E(ELEC)=-15814.114 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=36.202 | | E(COUP)=0.000 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)=535.380 E(kin)=60.676 temperature=4.171 | | Etotal =536.438 grad(E)=0.731 E(BOND)=91.490 E(ANGL)=48.568 | | E(DIHE)=81.725 E(IMPR)=14.366 E(VDW )=83.120 E(ELEC)=415.143 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 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 553470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2426.459 E(kin)=7253.462 temperature=498.649 | | Etotal =-9679.922 grad(E)=34.985 E(BOND)=2297.738 E(ANGL)=1990.440 | | E(DIHE)=1504.634 E(IMPR)=166.495 E(VDW )=551.170 E(ELEC)=-16235.524 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=28.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.280 E(kin)=7278.112 temperature=500.343 | | Etotal =-9660.392 grad(E)=34.836 E(BOND)=2228.170 E(ANGL)=1996.519 | | E(DIHE)=1526.442 E(IMPR)=156.708 E(VDW )=550.029 E(ELEC)=-16163.014 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=30.692 | | E(COUP)=0.000 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)=26.223 E(kin)=42.261 temperature=2.905 | | Etotal =49.130 grad(E)=0.228 E(BOND)=42.347 E(ANGL)=31.937 | | E(DIHE)=13.626 E(IMPR)=5.098 E(VDW )=23.132 E(ELEC)=54.474 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 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)=-1783.382 E(kin)=7285.448 temperature=500.848 | | Etotal =-9068.831 grad(E)=35.613 E(BOND)=2311.976 E(ANGL)=2032.425 | | E(DIHE)=1561.718 E(IMPR)=158.763 E(VDW )=654.895 E(ELEC)=-15837.374 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 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)=541.469 E(kin)=59.658 temperature=4.101 | | Etotal =541.976 grad(E)=0.738 E(BOND)=91.835 E(ANGL)=48.597 | | E(DIHE)=79.592 E(IMPR)=13.952 E(VDW )=85.261 E(ELEC)=410.641 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=7.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2515.925 E(kin)=7346.031 temperature=505.012 | | Etotal =-9861.956 grad(E)=34.716 E(BOND)=2206.345 E(ANGL)=1976.129 | | E(DIHE)=1456.134 E(IMPR)=166.709 E(VDW )=589.168 E(ELEC)=-16306.886 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=36.680 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2475.786 E(kin)=7286.438 temperature=500.916 | | Etotal =-9762.224 grad(E)=34.752 E(BOND)=2212.931 E(ANGL)=2010.209 | | E(DIHE)=1474.254 E(IMPR)=164.776 E(VDW )=513.940 E(ELEC)=-16183.686 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=28.882 | | 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)=23.458 E(kin)=34.243 temperature=2.354 | | Etotal =39.424 grad(E)=0.135 E(BOND)=41.103 E(ANGL)=49.366 | | E(DIHE)=12.385 E(IMPR)=3.661 E(VDW )=53.365 E(ELEC)=95.064 | | E(HARM)=0.000 E(CDIH)=3.347 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 800 steps ----------------------------- | E(kin)+E(total)=-1826.658 E(kin)=7285.510 temperature=500.852 | | Etotal =-9112.168 grad(E)=35.559 E(BOND)=2305.786 E(ANGL)=2031.036 | | E(DIHE)=1556.252 E(IMPR)=159.139 E(VDW )=646.085 E(ELEC)=-15859.019 | | E(HARM)=0.000 E(CDIH)=13.153 E(NCS )=0.000 E(NOE )=35.400 | | 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 800 steps ----------------------- | E(kin)+E(total)=550.445 E(kin)=58.395 temperature=4.014 | | Etotal =551.043 grad(E)=0.745 E(BOND)=92.665 E(ANGL)=48.942 | | E(DIHE)=79.980 E(IMPR)=13.618 E(VDW )=90.318 E(ELEC)=407.037 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 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 565834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2510.768 E(kin)=7165.874 temperature=492.627 | | Etotal =-9676.642 grad(E)=35.360 E(BOND)=2218.463 E(ANGL)=2049.055 | | E(DIHE)=1495.367 E(IMPR)=169.659 E(VDW )=621.628 E(ELEC)=-16276.752 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=30.895 | | 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)=-2576.193 E(kin)=7269.189 temperature=499.730 | | Etotal =-9845.383 grad(E)=34.655 E(BOND)=2209.314 E(ANGL)=2030.778 | | E(DIHE)=1483.082 E(IMPR)=178.008 E(VDW )=543.746 E(ELEC)=-16335.935 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=35.193 | | E(COUP)=0.000 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)=30.617 E(kin)=45.758 temperature=3.146 | | Etotal =57.811 grad(E)=0.333 E(BOND)=41.560 E(ANGL)=40.284 | | E(DIHE)=12.059 E(IMPR)=7.180 E(VDW )=30.145 E(ELEC)=48.273 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=2.923 | | E(COUP)=0.000 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)=-1870.748 E(kin)=7284.550 temperature=500.786 | | Etotal =-9155.298 grad(E)=35.506 E(BOND)=2300.111 E(ANGL)=2031.021 | | E(DIHE)=1551.948 E(IMPR)=160.249 E(VDW )=640.065 E(ELEC)=-15887.073 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=35.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=562.428 E(kin)=57.856 temperature=3.977 | | Etotal =561.913 grad(E)=0.758 E(BOND)=93.266 E(ANGL)=48.475 | | E(DIHE)=79.533 E(IMPR)=14.045 E(VDW )=91.163 E(ELEC)=410.686 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=7.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2608.607 E(kin)=7269.499 temperature=499.751 | | Etotal =-9878.106 grad(E)=35.101 E(BOND)=2164.285 E(ANGL)=2077.539 | | E(DIHE)=1498.317 E(IMPR)=169.243 E(VDW )=592.755 E(ELEC)=-16420.117 | | E(HARM)=0.000 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=24.512 | | E(COUP)=0.000 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)=-2520.864 E(kin)=7287.784 temperature=501.008 | | Etotal =-9808.648 grad(E)=34.749 E(BOND)=2228.561 E(ANGL)=2025.185 | | E(DIHE)=1489.129 E(IMPR)=167.919 E(VDW )=626.295 E(ELEC)=-16391.062 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=30.864 | | E(COUP)=0.000 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)=58.081 E(kin)=52.256 temperature=3.592 | | Etotal =83.758 grad(E)=0.430 E(BOND)=44.556 E(ANGL)=41.046 | | E(DIHE)=9.066 E(IMPR)=2.744 E(VDW )=45.891 E(ELEC)=71.615 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=4.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1906.866 E(kin)=7284.730 temperature=500.798 | | Etotal =-9191.595 grad(E)=35.464 E(BOND)=2296.136 E(ANGL)=2030.697 | | E(DIHE)=1548.458 E(IMPR)=160.675 E(VDW )=639.300 E(ELEC)=-15915.072 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=35.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=566.671 E(kin)=57.564 temperature=3.957 | | Etotal =566.562 grad(E)=0.764 E(BOND)=92.705 E(ANGL)=48.111 | | E(DIHE)=78.649 E(IMPR)=13.777 E(VDW )=89.308 E(ELEC)=415.818 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=7.238 | | 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 575185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2620.178 E(kin)=7300.916 temperature=501.911 | | Etotal =-9921.094 grad(E)=34.870 E(BOND)=2189.423 E(ANGL)=1967.711 | | E(DIHE)=1493.901 E(IMPR)=159.475 E(VDW )=583.093 E(ELEC)=-16348.966 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 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)=-2597.150 E(kin)=7275.102 temperature=500.136 | | Etotal =-9872.253 grad(E)=34.694 E(BOND)=2216.598 E(ANGL)=2004.644 | | E(DIHE)=1506.903 E(IMPR)=161.047 E(VDW )=603.635 E(ELEC)=-16407.972 | | E(HARM)=0.000 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=29.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.052 E(kin)=50.662 temperature=3.483 | | Etotal =63.945 grad(E)=0.317 E(BOND)=41.425 E(ANGL)=36.619 | | E(DIHE)=10.979 E(IMPR)=4.233 E(VDW )=23.305 E(ELEC)=28.956 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 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)=-1943.196 E(kin)=7284.223 temperature=500.763 | | Etotal =-9227.419 grad(E)=35.424 E(BOND)=2291.950 E(ANGL)=2029.325 | | E(DIHE)=1546.271 E(IMPR)=160.694 E(VDW )=637.423 E(ELEC)=-15941.014 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=34.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=572.771 E(kin)=57.262 temperature=3.937 | | Etotal =572.201 grad(E)=0.766 E(BOND)=92.454 E(ANGL)=47.930 | | E(DIHE)=77.153 E(IMPR)=13.445 E(VDW )=87.454 E(ELEC)=419.479 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 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 579143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2531.062 E(kin)=7339.750 temperature=504.581 | | Etotal =-9870.812 grad(E)=34.204 E(BOND)=2153.267 E(ANGL)=1946.379 | | E(DIHE)=1468.895 E(IMPR)=152.076 E(VDW )=560.868 E(ELEC)=-16190.443 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=31.219 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.540 E(kin)=7261.161 temperature=499.178 | | Etotal =-9840.701 grad(E)=34.695 E(BOND)=2217.617 E(ANGL)=1958.786 | | E(DIHE)=1482.154 E(IMPR)=157.916 E(VDW )=552.207 E(ELEC)=-16254.874 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=34.016 | | E(COUP)=0.000 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)=46.689 E(kin)=45.038 temperature=3.096 | | Etotal =61.501 grad(E)=0.282 E(BOND)=41.583 E(ANGL)=38.463 | | E(DIHE)=7.833 E(IMPR)=4.156 E(VDW )=23.293 E(ELEC)=65.048 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 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)=-1975.014 E(kin)=7283.070 temperature=500.684 | | Etotal =-9258.083 grad(E)=35.387 E(BOND)=2288.233 E(ANGL)=2025.799 | | E(DIHE)=1543.065 E(IMPR)=160.556 E(VDW )=633.162 E(ELEC)=-15956.707 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=34.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=575.332 E(kin)=56.935 temperature=3.914 | | Etotal =573.670 grad(E)=0.766 E(BOND)=92.028 E(ANGL)=49.927 | | E(DIHE)=76.507 E(IMPR)=13.152 E(VDW )=87.395 E(ELEC)=414.795 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=7.132 | | 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 581044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2520.406 E(kin)=7328.303 temperature=503.794 | | Etotal =-9848.709 grad(E)=34.391 E(BOND)=2178.274 E(ANGL)=2086.443 | | E(DIHE)=1490.690 E(IMPR)=168.825 E(VDW )=421.474 E(ELEC)=-16248.970 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=44.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.993 E(kin)=7272.034 temperature=499.925 | | Etotal =-9777.027 grad(E)=34.709 E(BOND)=2212.689 E(ANGL)=2029.474 | | E(DIHE)=1491.199 E(IMPR)=164.257 E(VDW )=436.100 E(ELEC)=-16168.929 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=43.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.772 E(kin)=42.413 temperature=2.916 | | Etotal =49.604 grad(E)=0.247 E(BOND)=37.680 E(ANGL)=43.558 | | E(DIHE)=12.476 E(IMPR)=6.601 E(VDW )=36.193 E(ELEC)=51.498 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=6.252 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2000.251 E(kin)=7282.544 temperature=500.648 | | Etotal =-9282.795 grad(E)=35.355 E(BOND)=2284.636 E(ANGL)=2025.974 | | E(DIHE)=1540.595 E(IMPR)=160.732 E(VDW )=623.779 E(ELEC)=-15966.813 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=35.217 | | E(COUP)=0.000 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)=572.740 E(kin)=56.378 temperature=3.876 | | Etotal =570.751 grad(E)=0.764 E(BOND)=91.610 E(ANGL)=49.649 | | E(DIHE)=75.525 E(IMPR)=12.939 E(VDW )=95.382 E(ELEC)=407.469 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 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 582518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2498.276 E(kin)=7227.214 temperature=496.844 | | Etotal =-9725.491 grad(E)=34.922 E(BOND)=2245.095 E(ANGL)=2019.303 | | E(DIHE)=1473.041 E(IMPR)=165.347 E(VDW )=485.580 E(ELEC)=-16155.631 | | E(HARM)=0.000 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=28.428 | | E(COUP)=0.000 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)=-2523.302 E(kin)=7268.955 temperature=499.714 | | Etotal =-9792.257 grad(E)=34.694 E(BOND)=2215.748 E(ANGL)=2005.877 | | E(DIHE)=1484.488 E(IMPR)=162.141 E(VDW )=461.945 E(ELEC)=-16171.925 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=35.410 | | E(COUP)=0.000 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)=33.713 E(kin)=42.568 temperature=2.926 | | Etotal =53.171 grad(E)=0.273 E(BOND)=35.427 E(ANGL)=47.126 | | E(DIHE)=10.217 E(IMPR)=8.678 E(VDW )=37.170 E(ELEC)=47.618 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=5.963 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2024.026 E(kin)=7281.927 temperature=500.605 | | Etotal =-9305.952 grad(E)=35.325 E(BOND)=2281.505 E(ANGL)=2025.060 | | E(DIHE)=1538.045 E(IMPR)=160.796 E(VDW )=616.422 E(ELEC)=-15976.136 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=35.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=570.125 E(kin)=55.896 temperature=3.843 | | Etotal =567.749 grad(E)=0.761 E(BOND)=90.961 E(ANGL)=49.713 | | E(DIHE)=74.740 E(IMPR)=12.780 E(VDW )=99.415 E(ELEC)=400.515 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=7.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2483.064 E(kin)=7308.988 temperature=502.466 | | Etotal =-9792.053 grad(E)=34.944 E(BOND)=2235.361 E(ANGL)=2028.880 | | E(DIHE)=1473.059 E(IMPR)=174.889 E(VDW )=409.964 E(ELEC)=-16152.518 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=30.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2482.583 E(kin)=7274.776 temperature=500.114 | | Etotal =-9757.359 grad(E)=34.738 E(BOND)=2216.881 E(ANGL)=2014.685 | | E(DIHE)=1468.373 E(IMPR)=168.414 E(VDW )=452.666 E(ELEC)=-16126.126 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=31.997 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.217 E(kin)=45.251 temperature=3.111 | | Etotal =51.117 grad(E)=0.286 E(BOND)=34.435 E(ANGL)=36.786 | | E(DIHE)=5.456 E(IMPR)=9.956 E(VDW )=23.511 E(ELEC)=28.195 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=7.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2043.963 E(kin)=7281.616 temperature=500.584 | | Etotal =-9325.579 grad(E)=35.299 E(BOND)=2278.695 E(ANGL)=2024.609 | | E(DIHE)=1535.016 E(IMPR)=161.127 E(VDW )=609.303 E(ELEC)=-15982.658 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=35.085 | | E(COUP)=0.000 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)=565.411 E(kin)=55.495 temperature=3.815 | | Etotal =562.950 grad(E)=0.756 E(BOND)=90.218 E(ANGL)=49.268 | | E(DIHE)=74.474 E(IMPR)=12.765 E(VDW )=102.922 E(ELEC)=392.948 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 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 584227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2613.654 E(kin)=7237.769 temperature=497.570 | | Etotal =-9851.424 grad(E)=34.732 E(BOND)=2187.276 E(ANGL)=2033.171 | | E(DIHE)=1453.844 E(IMPR)=172.910 E(VDW )=441.794 E(ELEC)=-16187.415 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=32.426 | | 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)=-2582.942 E(kin)=7286.126 temperature=500.894 | | Etotal =-9869.069 grad(E)=34.621 E(BOND)=2200.932 E(ANGL)=2003.376 | | E(DIHE)=1469.363 E(IMPR)=167.506 E(VDW )=457.779 E(ELEC)=-16216.457 | | E(HARM)=0.000 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=36.135 | | E(COUP)=0.000 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)=46.708 E(kin)=30.867 temperature=2.122 | | Etotal =47.656 grad(E)=0.229 E(BOND)=29.278 E(ANGL)=27.931 | | E(DIHE)=11.871 E(IMPR)=3.407 E(VDW )=40.523 E(ELEC)=60.589 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=3.461 | | E(COUP)=0.000 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)=-2066.420 E(kin)=7281.804 temperature=500.597 | | Etotal =-9348.224 grad(E)=35.271 E(BOND)=2275.455 E(ANGL)=2023.724 | | E(DIHE)=1532.280 E(IMPR)=161.393 E(VDW )=602.989 E(ELEC)=-15992.399 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 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)=563.968 E(kin)=54.698 temperature=3.760 | | Etotal =561.780 grad(E)=0.754 E(BOND)=89.874 E(ANGL)=48.751 | | E(DIHE)=74.116 E(IMPR)=12.580 E(VDW )=105.531 E(ELEC)=387.699 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.177 | | 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 585019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2665.871 E(kin)=7176.203 temperature=493.337 | | Etotal =-9842.075 grad(E)=34.563 E(BOND)=2204.802 E(ANGL)=2041.878 | | E(DIHE)=1491.396 E(IMPR)=166.859 E(VDW )=536.861 E(ELEC)=-16325.972 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=32.332 | | E(COUP)=0.000 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)=-2665.698 E(kin)=7277.938 temperature=500.331 | | Etotal =-9943.636 grad(E)=34.538 E(BOND)=2199.662 E(ANGL)=2031.039 | | E(DIHE)=1461.386 E(IMPR)=173.294 E(VDW )=515.148 E(ELEC)=-16372.954 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 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)=48.443 E(kin)=54.370 temperature=3.738 | | Etotal =68.556 grad(E)=0.408 E(BOND)=36.648 E(ANGL)=36.482 | | E(DIHE)=17.613 E(IMPR)=4.810 E(VDW )=19.319 E(ELEC)=63.978 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=6.975 | | E(COUP)=0.000 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)=-2090.392 E(kin)=7281.649 temperature=500.586 | | Etotal =-9372.041 grad(E)=35.242 E(BOND)=2272.423 E(ANGL)=2024.017 | | E(DIHE)=1529.444 E(IMPR)=161.869 E(VDW )=599.475 E(ELEC)=-16007.621 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=35.228 | | E(COUP)=0.000 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)=564.997 E(kin)=54.690 temperature=3.760 | | Etotal =562.827 grad(E)=0.757 E(BOND)=89.602 E(ANGL)=48.341 | | E(DIHE)=74.020 E(IMPR)=12.582 E(VDW )=104.893 E(ELEC)=387.328 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 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 585211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2534.371 E(kin)=7311.221 temperature=502.619 | | Etotal =-9845.592 grad(E)=34.485 E(BOND)=2181.137 E(ANGL)=2019.481 | | E(DIHE)=1474.493 E(IMPR)=156.499 E(VDW )=420.273 E(ELEC)=-16151.667 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=41.029 | | E(COUP)=0.000 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)=-2580.529 E(kin)=7259.988 temperature=499.097 | | Etotal =-9840.517 grad(E)=34.639 E(BOND)=2208.344 E(ANGL)=2037.200 | | E(DIHE)=1482.256 E(IMPR)=164.937 E(VDW )=433.583 E(ELEC)=-16216.496 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=37.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.417 E(kin)=31.115 temperature=2.139 | | Etotal =30.343 grad(E)=0.145 E(BOND)=31.552 E(ANGL)=31.944 | | E(DIHE)=7.868 E(IMPR)=6.964 E(VDW )=49.140 E(ELEC)=52.892 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.572 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2109.243 E(kin)=7280.816 temperature=500.529 | | Etotal =-9390.059 grad(E)=35.219 E(BOND)=2269.958 E(ANGL)=2024.524 | | E(DIHE)=1527.629 E(IMPR)=161.987 E(VDW )=593.095 E(ELEC)=-16015.655 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=35.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=562.003 E(kin)=54.135 temperature=3.722 | | Etotal =559.234 grad(E)=0.752 E(BOND)=88.938 E(ANGL)=47.882 | | E(DIHE)=73.164 E(IMPR)=12.427 E(VDW )=108.120 E(ELEC)=382.065 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=7.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2591.210 E(kin)=7257.312 temperature=498.913 | | Etotal =-9848.522 grad(E)=34.864 E(BOND)=2278.499 E(ANGL)=2045.462 | | E(DIHE)=1483.031 E(IMPR)=155.388 E(VDW )=402.357 E(ELEC)=-16268.920 | | E(HARM)=0.000 E(CDIH)=20.248 E(NCS )=0.000 E(NOE )=35.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.455 E(kin)=7280.449 temperature=500.504 | | Etotal =-9841.904 grad(E)=34.689 E(BOND)=2213.792 E(ANGL)=2072.639 | | E(DIHE)=1479.277 E(IMPR)=162.012 E(VDW )=402.456 E(ELEC)=-16223.565 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=37.416 | | E(COUP)=0.000 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)=13.052 E(kin)=32.456 temperature=2.231 | | Etotal =34.479 grad(E)=0.223 E(BOND)=30.023 E(ANGL)=30.987 | | E(DIHE)=7.422 E(IMPR)=7.089 E(VDW )=39.281 E(ELEC)=48.284 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=7.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2125.992 E(kin)=7280.802 temperature=500.528 | | Etotal =-9406.794 grad(E)=35.199 E(BOND)=2267.878 E(ANGL)=2026.306 | | E(DIHE)=1525.838 E(IMPR)=161.988 E(VDW )=586.034 E(ELEC)=-16023.355 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=35.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=558.077 E(kin)=53.489 temperature=3.677 | | Etotal =555.415 grad(E)=0.746 E(BOND)=88.107 E(ANGL)=48.228 | | E(DIHE)=72.388 E(IMPR)=12.271 E(VDW )=112.296 E(ELEC)=377.088 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=7.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2496.397 E(kin)=7322.290 temperature=503.380 | | Etotal =-9818.687 grad(E)=34.116 E(BOND)=2185.393 E(ANGL)=2077.411 | | E(DIHE)=1459.809 E(IMPR)=169.770 E(VDW )=421.343 E(ELEC)=-16179.176 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=34.802 | | 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)=-2545.239 E(kin)=7260.896 temperature=499.160 | | Etotal =-9806.135 grad(E)=34.674 E(BOND)=2216.780 E(ANGL)=2090.421 | | E(DIHE)=1473.710 E(IMPR)=167.236 E(VDW )=419.472 E(ELEC)=-16218.280 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=30.662 | | E(COUP)=0.000 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)=34.377 E(kin)=34.797 temperature=2.392 | | Etotal =49.453 grad(E)=0.331 E(BOND)=36.818 E(ANGL)=22.790 | | E(DIHE)=8.438 E(IMPR)=7.070 E(VDW )=36.895 E(ELEC)=39.358 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=5.915 | | E(COUP)=0.000 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)=-2140.965 E(kin)=7280.091 temperature=500.479 | | Etotal =-9421.056 grad(E)=35.180 E(BOND)=2266.053 E(ANGL)=2028.596 | | E(DIHE)=1523.977 E(IMPR)=162.175 E(VDW )=580.086 E(ELEC)=-16030.317 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=35.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=553.554 E(kin)=53.064 temperature=3.648 | | Etotal =550.498 grad(E)=0.741 E(BOND)=87.315 E(ANGL)=49.020 | | E(DIHE)=71.757 E(IMPR)=12.162 E(VDW )=114.734 E(ELEC)=372.130 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=7.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2620.903 E(kin)=7329.303 temperature=503.862 | | Etotal =-9950.206 grad(E)=34.048 E(BOND)=2223.715 E(ANGL)=2002.361 | | E(DIHE)=1478.590 E(IMPR)=163.440 E(VDW )=505.624 E(ELEC)=-16370.890 | | E(HARM)=0.000 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=36.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.418 E(kin)=7288.967 temperature=501.090 | | Etotal =-9852.385 grad(E)=34.666 E(BOND)=2222.771 E(ANGL)=2050.286 | | E(DIHE)=1471.703 E(IMPR)=165.153 E(VDW )=512.389 E(ELEC)=-16326.092 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=38.630 | | E(COUP)=0.000 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)=70.358 E(kin)=56.687 temperature=3.897 | | Etotal =85.342 grad(E)=0.303 E(BOND)=35.607 E(ANGL)=33.129 | | E(DIHE)=5.416 E(IMPR)=7.794 E(VDW )=35.480 E(ELEC)=76.349 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=9.228 | | E(COUP)=0.000 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)=-2155.532 E(kin)=7280.397 temperature=500.500 | | Etotal =-9435.930 grad(E)=35.162 E(BOND)=2264.561 E(ANGL)=2029.344 | | E(DIHE)=1522.174 E(IMPR)=162.278 E(VDW )=577.751 E(ELEC)=-16040.516 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=35.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=549.516 E(kin)=53.217 temperature=3.658 | | Etotal =546.848 grad(E)=0.737 E(BOND)=86.413 E(ANGL)=48.720 | | E(DIHE)=71.158 E(IMPR)=12.050 E(VDW )=113.605 E(ELEC)=369.891 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=7.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2689.535 E(kin)=7272.135 temperature=499.932 | | Etotal =-9961.670 grad(E)=34.218 E(BOND)=2249.389 E(ANGL)=1976.476 | | E(DIHE)=1479.323 E(IMPR)=165.638 E(VDW )=394.069 E(ELEC)=-16284.962 | | E(HARM)=0.000 E(CDIH)=23.689 E(NCS )=0.000 E(NOE )=34.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2672.909 E(kin)=7280.635 temperature=500.517 | | Etotal =-9953.543 grad(E)=34.541 E(BOND)=2211.158 E(ANGL)=2023.955 | | E(DIHE)=1490.987 E(IMPR)=166.500 E(VDW )=466.549 E(ELEC)=-16361.638 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=33.426 | | 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)=34.194 E(kin)=49.034 temperature=3.371 | | Etotal =57.666 grad(E)=0.441 E(BOND)=36.427 E(ANGL)=43.403 | | E(DIHE)=8.506 E(IMPR)=6.748 E(VDW )=39.813 E(ELEC)=64.027 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=6.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2172.778 E(kin)=7280.405 temperature=500.501 | | Etotal =-9453.183 grad(E)=35.142 E(BOND)=2262.781 E(ANGL)=2029.164 | | E(DIHE)=1521.135 E(IMPR)=162.419 E(VDW )=574.045 E(ELEC)=-16051.220 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=35.286 | | E(COUP)=0.000 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)=548.240 E(kin)=53.083 temperature=3.649 | | Etotal =545.728 grad(E)=0.737 E(BOND)=85.758 E(ANGL)=48.561 | | E(DIHE)=70.203 E(IMPR)=11.936 E(VDW )=113.698 E(ELEC)=368.399 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 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 588565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2481.792 E(kin)=7297.156 temperature=501.652 | | Etotal =-9778.948 grad(E)=34.653 E(BOND)=2295.291 E(ANGL)=2020.989 | | E(DIHE)=1458.332 E(IMPR)=157.062 E(VDW )=436.454 E(ELEC)=-16183.699 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=30.441 | | E(COUP)=0.000 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)=-2558.314 E(kin)=7248.447 temperature=498.304 | | Etotal =-9806.761 grad(E)=34.699 E(BOND)=2228.526 E(ANGL)=2004.299 | | E(DIHE)=1465.503 E(IMPR)=161.236 E(VDW )=451.581 E(ELEC)=-16162.412 | | E(HARM)=0.000 E(CDIH)=13.742 E(NCS )=0.000 E(NOE )=30.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.285 E(kin)=40.063 temperature=2.754 | | Etotal =68.502 grad(E)=0.365 E(BOND)=39.409 E(ANGL)=39.133 | | E(DIHE)=10.261 E(IMPR)=5.686 E(VDW )=32.887 E(ELEC)=63.214 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=4.515 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2185.215 E(kin)=7279.374 temperature=500.430 | | Etotal =-9464.589 grad(E)=35.127 E(BOND)=2261.676 E(ANGL)=2028.362 | | E(DIHE)=1519.340 E(IMPR)=162.381 E(VDW )=570.094 E(ELEC)=-16054.807 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=35.140 | | E(COUP)=0.000 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)=543.736 E(kin)=53.015 temperature=3.645 | | Etotal =540.616 grad(E)=0.732 E(BOND)=84.876 E(ANGL)=48.485 | | E(DIHE)=69.782 E(IMPR)=11.788 E(VDW )=114.075 E(ELEC)=363.118 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=7.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2554.499 E(kin)=7279.918 temperature=500.467 | | Etotal =-9834.417 grad(E)=34.867 E(BOND)=2263.226 E(ANGL)=2039.463 | | E(DIHE)=1461.361 E(IMPR)=166.462 E(VDW )=520.598 E(ELEC)=-16314.167 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=20.253 | | E(COUP)=0.000 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)=-2546.352 E(kin)=7283.572 temperature=500.719 | | Etotal =-9829.923 grad(E)=34.662 E(BOND)=2224.425 E(ANGL)=2027.929 | | E(DIHE)=1469.626 E(IMPR)=168.886 E(VDW )=442.439 E(ELEC)=-16206.345 | | E(HARM)=0.000 E(CDIH)=11.648 E(NCS )=0.000 E(NOE )=31.468 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.095 E(kin)=38.909 temperature=2.675 | | Etotal =38.088 grad(E)=0.274 E(BOND)=28.643 E(ANGL)=31.298 | | E(DIHE)=9.759 E(IMPR)=6.551 E(VDW )=45.666 E(ELEC)=41.124 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=8.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2196.500 E(kin)=7279.506 temperature=500.439 | | Etotal =-9476.006 grad(E)=35.113 E(BOND)=2260.512 E(ANGL)=2028.348 | | E(DIHE)=1517.786 E(IMPR)=162.584 E(VDW )=566.105 E(ELEC)=-16059.543 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=35.025 | | E(COUP)=0.000 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)=538.868 E(kin)=52.637 temperature=3.619 | | Etotal =535.928 grad(E)=0.727 E(BOND)=83.943 E(ANGL)=48.042 | | E(DIHE)=69.247 E(IMPR)=11.715 E(VDW )=114.739 E(ELEC)=358.444 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 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 587516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2624.556 E(kin)=7237.586 temperature=497.557 | | Etotal =-9862.142 grad(E)=34.907 E(BOND)=2264.376 E(ANGL)=1989.421 | | E(DIHE)=1470.902 E(IMPR)=168.930 E(VDW )=388.212 E(ELEC)=-16182.352 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=25.107 | | E(COUP)=0.000 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)=-2658.326 E(kin)=7281.254 temperature=500.559 | | Etotal =-9939.580 grad(E)=34.479 E(BOND)=2215.363 E(ANGL)=2021.811 | | E(DIHE)=1464.813 E(IMPR)=159.481 E(VDW )=425.081 E(ELEC)=-16266.558 | | E(HARM)=0.000 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=29.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.385 E(kin)=52.853 temperature=3.633 | | Etotal =61.596 grad(E)=0.326 E(BOND)=37.918 E(ANGL)=34.697 | | E(DIHE)=5.429 E(IMPR)=7.747 E(VDW )=63.622 E(ELEC)=69.452 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=7.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2210.495 E(kin)=7279.559 temperature=500.443 | | Etotal =-9490.053 grad(E)=35.094 E(BOND)=2259.144 E(ANGL)=2028.150 | | E(DIHE)=1516.181 E(IMPR)=162.490 E(VDW )=561.831 E(ELEC)=-16065.816 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=34.847 | | 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 1650 steps ----------------------- | E(kin)+E(total)=536.583 E(kin)=52.644 temperature=3.619 | | Etotal =533.802 grad(E)=0.726 E(BOND)=83.285 E(ANGL)=47.705 | | E(DIHE)=68.798 E(IMPR)=11.627 E(VDW )=116.074 E(ELEC)=354.957 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 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 587276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2571.250 E(kin)=7300.448 temperature=501.879 | | Etotal =-9871.698 grad(E)=34.670 E(BOND)=2207.870 E(ANGL)=1972.228 | | E(DIHE)=1485.014 E(IMPR)=148.994 E(VDW )=497.298 E(ELEC)=-16238.223 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=40.202 | | E(COUP)=0.000 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)=-2588.976 E(kin)=7267.687 temperature=499.627 | | Etotal =-9856.664 grad(E)=34.572 E(BOND)=2213.149 E(ANGL)=2018.706 | | E(DIHE)=1461.952 E(IMPR)=168.089 E(VDW )=437.624 E(ELEC)=-16196.946 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=29.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.335 E(kin)=34.536 temperature=2.374 | | Etotal =36.929 grad(E)=0.283 E(BOND)=29.833 E(ANGL)=37.561 | | E(DIHE)=16.515 E(IMPR)=7.015 E(VDW )=47.252 E(ELEC)=47.858 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=4.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2221.627 E(kin)=7279.209 temperature=500.419 | | Etotal =-9500.836 grad(E)=35.078 E(BOND)=2257.791 E(ANGL)=2027.873 | | E(DIHE)=1514.586 E(IMPR)=162.655 E(VDW )=558.178 E(ELEC)=-16069.673 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=34.691 | | E(COUP)=0.000 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)=532.497 E(kin)=52.240 temperature=3.591 | | Etotal =529.567 grad(E)=0.722 E(BOND)=82.577 E(ANGL)=47.465 | | E(DIHE)=68.454 E(IMPR)=11.556 E(VDW )=116.546 E(ELEC)=350.495 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 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 586808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2488.189 E(kin)=7249.073 temperature=498.347 | | Etotal =-9737.262 grad(E)=34.354 E(BOND)=2222.680 E(ANGL)=1996.377 | | E(DIHE)=1439.498 E(IMPR)=167.928 E(VDW )=387.054 E(ELEC)=-16000.529 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=36.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.279 E(kin)=7259.911 temperature=499.092 | | Etotal =-9816.189 grad(E)=34.602 E(BOND)=2216.906 E(ANGL)=1990.895 | | E(DIHE)=1471.121 E(IMPR)=161.412 E(VDW )=451.918 E(ELEC)=-16156.206 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=35.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.590 E(kin)=41.968 temperature=2.885 | | Etotal =57.987 grad(E)=0.247 E(BOND)=33.052 E(ANGL)=27.549 | | E(DIHE)=13.897 E(IMPR)=6.774 E(VDW )=52.604 E(ELEC)=91.154 | | E(HARM)=0.000 E(CDIH)=3.137 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 1750 steps ----------------------------- | E(kin)+E(total)=-2231.188 E(kin)=7278.658 temperature=500.381 | | Etotal =-9509.846 grad(E)=35.065 E(BOND)=2256.623 E(ANGL)=2026.816 | | E(DIHE)=1513.344 E(IMPR)=162.619 E(VDW )=555.142 E(ELEC)=-16072.145 | | E(HARM)=0.000 E(CDIH)=13.048 E(NCS )=0.000 E(NOE )=34.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=527.818 E(kin)=52.074 temperature=3.580 | | Etotal =524.676 grad(E)=0.718 E(BOND)=81.864 E(ANGL)=47.415 | | E(DIHE)=67.897 E(IMPR)=11.449 E(VDW )=116.565 E(ELEC)=346.096 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 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 585122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2484.136 E(kin)=7248.319 temperature=498.295 | | Etotal =-9732.455 grad(E)=34.450 E(BOND)=2185.080 E(ANGL)=2032.354 | | E(DIHE)=1472.941 E(IMPR)=160.208 E(VDW )=502.343 E(ELEC)=-16142.788 | | E(HARM)=0.000 E(CDIH)=20.931 E(NCS )=0.000 E(NOE )=36.477 | | E(COUP)=0.000 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)=-2498.978 E(kin)=7273.178 temperature=500.004 | | Etotal =-9772.156 grad(E)=34.684 E(BOND)=2212.521 E(ANGL)=2008.244 | | E(DIHE)=1459.421 E(IMPR)=164.377 E(VDW )=442.341 E(ELEC)=-16106.513 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 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)=37.525 E(kin)=44.020 temperature=3.026 | | Etotal =54.814 grad(E)=0.230 E(BOND)=36.162 E(ANGL)=24.357 | | E(DIHE)=10.810 E(IMPR)=5.760 E(VDW )=55.351 E(ELEC)=89.878 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.352 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2238.627 E(kin)=7278.506 temperature=500.370 | | Etotal =-9517.133 grad(E)=35.054 E(BOND)=2255.398 E(ANGL)=2026.300 | | E(DIHE)=1511.847 E(IMPR)=162.668 E(VDW )=552.009 E(ELEC)=-16073.100 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=34.669 | | E(COUP)=0.000 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)=522.330 E(kin)=51.875 temperature=3.566 | | Etotal =519.210 grad(E)=0.711 E(BOND)=81.267 E(ANGL)=47.027 | | E(DIHE)=67.555 E(IMPR)=11.333 E(VDW )=116.785 E(ELEC)=341.630 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=7.162 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2491.153 E(kin)=7263.715 temperature=499.353 | | Etotal =-9754.867 grad(E)=34.763 E(BOND)=2215.234 E(ANGL)=2020.783 | | E(DIHE)=1444.027 E(IMPR)=163.024 E(VDW )=426.228 E(ELEC)=-16077.393 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=41.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.888 E(kin)=7274.627 temperature=500.104 | | Etotal =-9759.515 grad(E)=34.693 E(BOND)=2211.120 E(ANGL)=2055.354 | | E(DIHE)=1452.335 E(IMPR)=165.956 E(VDW )=426.042 E(ELEC)=-16113.817 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=31.772 | | E(COUP)=0.000 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)=21.524 E(kin)=46.771 temperature=3.215 | | Etotal =47.843 grad(E)=0.194 E(BOND)=36.611 E(ANGL)=28.387 | | E(DIHE)=13.233 E(IMPR)=4.241 E(VDW )=28.062 E(ELEC)=22.018 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 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)=-2245.282 E(kin)=7278.401 temperature=500.363 | | Etotal =-9523.683 grad(E)=35.044 E(BOND)=2254.201 E(ANGL)=2027.085 | | E(DIHE)=1510.238 E(IMPR)=162.757 E(VDW )=548.604 E(ELEC)=-16074.200 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=34.590 | | 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 1850 steps ----------------------- | E(kin)+E(total)=516.781 E(kin)=51.747 temperature=3.557 | | Etotal =513.712 grad(E)=0.705 E(BOND)=80.707 E(ANGL)=46.858 | | E(DIHE)=67.366 E(IMPR)=11.214 E(VDW )=117.084 E(ELEC)=337.066 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 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 582859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2472.210 E(kin)=7283.242 temperature=500.696 | | Etotal =-9755.452 grad(E)=34.731 E(BOND)=2186.098 E(ANGL)=1967.248 | | E(DIHE)=1468.171 E(IMPR)=168.688 E(VDW )=478.711 E(ELEC)=-16053.877 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=21.791 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2468.609 E(kin)=7272.417 temperature=499.952 | | Etotal =-9741.026 grad(E)=34.735 E(BOND)=2215.250 E(ANGL)=2039.776 | | E(DIHE)=1458.956 E(IMPR)=160.941 E(VDW )=416.455 E(ELEC)=-16082.753 | | E(HARM)=0.000 E(CDIH)=10.502 E(NCS )=0.000 E(NOE )=39.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.586 E(kin)=50.460 temperature=3.469 | | Etotal =53.734 grad(E)=0.200 E(BOND)=44.547 E(ANGL)=34.147 | | E(DIHE)=10.714 E(IMPR)=3.420 E(VDW )=39.770 E(ELEC)=45.136 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 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)=-2251.159 E(kin)=7278.244 temperature=500.352 | | Etotal =-9529.403 grad(E)=35.036 E(BOND)=2253.176 E(ANGL)=2027.419 | | E(DIHE)=1508.889 E(IMPR)=162.709 E(VDW )=545.127 E(ELEC)=-16074.425 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=34.729 | | 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 1900 steps ----------------------- | E(kin)+E(total)=511.208 E(kin)=51.723 temperature=3.556 | | Etotal =508.175 grad(E)=0.698 E(BOND)=80.208 E(ANGL)=46.613 | | E(DIHE)=67.002 E(IMPR)=11.083 E(VDW )=117.630 E(ELEC)=332.685 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=7.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2477.311 E(kin)=7330.468 temperature=503.942 | | Etotal =-9807.778 grad(E)=35.058 E(BOND)=2210.571 E(ANGL)=1975.298 | | E(DIHE)=1458.713 E(IMPR)=166.426 E(VDW )=367.866 E(ELEC)=-16049.339 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=49.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.705 E(kin)=7274.935 temperature=500.125 | | Etotal =-9720.640 grad(E)=34.890 E(BOND)=2235.625 E(ANGL)=2026.066 | | E(DIHE)=1466.135 E(IMPR)=172.825 E(VDW )=439.351 E(ELEC)=-16108.140 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 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)=15.559 E(kin)=44.468 temperature=3.057 | | Etotal =45.161 grad(E)=0.205 E(BOND)=34.327 E(ANGL)=33.238 | | E(DIHE)=7.633 E(IMPR)=7.209 E(VDW )=21.889 E(ELEC)=26.748 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=9.339 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2256.148 E(kin)=7278.159 temperature=500.346 | | Etotal =-9534.307 grad(E)=35.033 E(BOND)=2252.726 E(ANGL)=2027.385 | | E(DIHE)=1507.792 E(IMPR)=162.968 E(VDW )=542.415 E(ELEC)=-16075.290 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 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)=505.554 E(kin)=51.552 temperature=3.544 | | Etotal =502.580 grad(E)=0.690 E(BOND)=79.412 E(ANGL)=46.319 | | E(DIHE)=66.493 E(IMPR)=11.116 E(VDW )=117.362 E(ELEC)=328.463 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=7.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2464.186 E(kin)=7276.386 temperature=500.225 | | Etotal =-9740.572 grad(E)=35.161 E(BOND)=2202.404 E(ANGL)=2045.666 | | E(DIHE)=1444.451 E(IMPR)=167.507 E(VDW )=355.430 E(ELEC)=-16007.993 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=42.494 | | E(COUP)=0.000 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)=-2496.189 E(kin)=7271.138 temperature=499.864 | | Etotal =-9767.327 grad(E)=34.867 E(BOND)=2214.955 E(ANGL)=2008.455 | | E(DIHE)=1464.365 E(IMPR)=164.849 E(VDW )=342.270 E(ELEC)=-16004.826 | | E(HARM)=0.000 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=30.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.824 E(kin)=50.662 temperature=3.483 | | Etotal =55.493 grad(E)=0.233 E(BOND)=46.256 E(ANGL)=36.819 | | E(DIHE)=6.165 E(IMPR)=5.816 E(VDW )=34.818 E(ELEC)=39.002 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=6.639 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2262.149 E(kin)=7277.983 temperature=500.334 | | Etotal =-9540.132 grad(E)=35.028 E(BOND)=2251.782 E(ANGL)=2026.911 | | E(DIHE)=1506.707 E(IMPR)=163.015 E(VDW )=537.411 E(ELEC)=-16073.528 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 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)=500.622 E(kin)=51.542 temperature=3.543 | | Etotal =497.667 grad(E)=0.683 E(BOND)=78.974 E(ANGL)=46.200 | | E(DIHE)=66.012 E(IMPR)=11.019 E(VDW )=120.151 E(ELEC)=324.576 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=7.355 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4880 SELRPN: 0 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.00903 -0.00859 -0.00367 ang. mom. [amu A/ps] : 326106.41650-206972.55526-100025.82734 kin. ener. [Kcal/mol] : 0.04925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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 12289 exclusions, 4145 interactions(1-4) and 8144 GB exclusions NBONDS: found 579561 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)=-1423.924 E(kin)=7272.284 temperature=499.943 | | Etotal =-8696.208 grad(E)=34.672 E(BOND)=2163.545 E(ANGL)=2098.919 | | E(DIHE)=2407.419 E(IMPR)=234.510 E(VDW )=355.430 E(ELEC)=-16007.993 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=42.494 | | E(COUP)=0.000 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 579666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1505.335 E(kin)=7261.053 temperature=499.171 | | Etotal =-8766.388 grad(E)=35.229 E(BOND)=2260.726 E(ANGL)=1996.245 | | E(DIHE)=2308.677 E(IMPR)=196.749 E(VDW )=326.682 E(ELEC)=-15904.834 | | E(HARM)=0.000 E(CDIH)=18.297 E(NCS )=0.000 E(NOE )=31.069 | | 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)=-1428.404 E(kin)=7284.256 temperature=500.766 | | Etotal =-8712.659 grad(E)=35.255 E(BOND)=2277.570 E(ANGL)=2036.415 | | E(DIHE)=2337.527 E(IMPR)=207.416 E(VDW )=320.543 E(ELEC)=-15934.814 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=29.689 | | E(COUP)=0.000 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)=48.205 E(kin)=52.441 temperature=3.605 | | Etotal =74.148 grad(E)=0.350 E(BOND)=41.898 E(ANGL)=38.383 | | E(DIHE)=28.485 E(IMPR)=10.644 E(VDW )=23.791 E(ELEC)=32.048 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=3.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1526.577 E(kin)=7249.404 temperature=498.370 | | Etotal =-8775.981 grad(E)=34.999 E(BOND)=2224.468 E(ANGL)=2038.757 | | E(DIHE)=2301.041 E(IMPR)=201.838 E(VDW )=422.717 E(ELEC)=-16015.630 | | E(HARM)=0.000 E(CDIH)=18.824 E(NCS )=0.000 E(NOE )=32.002 | | 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)=-1512.323 E(kin)=7274.829 temperature=500.118 | | Etotal =-8787.152 grad(E)=35.148 E(BOND)=2277.916 E(ANGL)=2011.131 | | E(DIHE)=2303.619 E(IMPR)=205.105 E(VDW )=362.601 E(ELEC)=-15990.467 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=29.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.145 E(kin)=55.013 temperature=3.782 | | Etotal =55.357 grad(E)=0.207 E(BOND)=37.982 E(ANGL)=40.989 | | E(DIHE)=12.396 E(IMPR)=5.717 E(VDW )=38.693 E(ELEC)=29.590 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=3.896 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1470.363 E(kin)=7279.543 temperature=500.442 | | Etotal =-8749.906 grad(E)=35.202 E(BOND)=2277.743 E(ANGL)=2023.773 | | E(DIHE)=2320.573 E(IMPR)=206.261 E(VDW )=341.572 E(ELEC)=-15962.641 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=29.644 | | 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 100 steps ----------------------- | E(kin)+E(total)=57.366 E(kin)=53.949 temperature=3.709 | | Etotal =75.289 grad(E)=0.292 E(BOND)=39.988 E(ANGL)=41.671 | | E(DIHE)=27.748 E(IMPR)=8.621 E(VDW )=38.390 E(ELEC)=41.541 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=3.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1563.942 E(kin)=7175.364 temperature=493.280 | | Etotal =-8739.305 grad(E)=35.230 E(BOND)=2296.239 E(ANGL)=2023.820 | | E(DIHE)=2284.946 E(IMPR)=193.434 E(VDW )=510.641 E(ELEC)=-16100.279 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=42.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1515.728 E(kin)=7276.697 temperature=500.246 | | Etotal =-8792.426 grad(E)=35.130 E(BOND)=2274.799 E(ANGL)=1993.991 | | E(DIHE)=2282.883 E(IMPR)=185.265 E(VDW )=450.250 E(ELEC)=-16030.263 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=37.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.925 E(kin)=45.565 temperature=3.132 | | Etotal =49.080 grad(E)=0.153 E(BOND)=31.941 E(ANGL)=20.135 | | E(DIHE)=12.516 E(IMPR)=8.964 E(VDW )=23.190 E(ELEC)=46.227 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=5.713 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1485.485 E(kin)=7278.594 temperature=500.376 | | Etotal =-8764.079 grad(E)=35.178 E(BOND)=2276.762 E(ANGL)=2013.846 | | E(DIHE)=2308.010 E(IMPR)=199.262 E(VDW )=377.798 E(ELEC)=-15985.181 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=32.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=53.622 E(kin)=51.324 temperature=3.528 | | Etotal =70.595 grad(E)=0.257 E(BOND)=37.524 E(ANGL)=38.599 | | E(DIHE)=29.685 E(IMPR)=13.202 E(VDW )=61.534 E(ELEC)=53.655 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 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 579914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1522.540 E(kin)=7212.129 temperature=495.807 | | Etotal =-8734.669 grad(E)=35.454 E(BOND)=2294.039 E(ANGL)=2032.116 | | E(DIHE)=2279.712 E(IMPR)=190.775 E(VDW )=441.868 E(ELEC)=-16027.687 | | E(HARM)=0.000 E(CDIH)=20.508 E(NCS )=0.000 E(NOE )=34.000 | | 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)=-1536.594 E(kin)=7269.244 temperature=499.734 | | Etotal =-8805.839 grad(E)=35.108 E(BOND)=2270.694 E(ANGL)=2009.482 | | E(DIHE)=2291.523 E(IMPR)=196.157 E(VDW )=448.192 E(ELEC)=-16068.457 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=32.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.216 E(kin)=50.668 temperature=3.483 | | Etotal =53.854 grad(E)=0.223 E(BOND)=33.186 E(ANGL)=27.483 | | E(DIHE)=14.389 E(IMPR)=5.652 E(VDW )=33.900 E(ELEC)=45.237 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 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)=-1498.262 E(kin)=7276.257 temperature=500.216 | | Etotal =-8774.519 grad(E)=35.160 E(BOND)=2275.245 E(ANGL)=2012.755 | | E(DIHE)=2303.888 E(IMPR)=198.486 E(VDW )=395.397 E(ELEC)=-16006.000 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=32.418 | | 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 200 steps ----------------------- | E(kin)+E(total)=53.476 E(kin)=51.321 temperature=3.528 | | Etotal =69.208 grad(E)=0.250 E(BOND)=36.582 E(ANGL)=36.191 | | E(DIHE)=27.634 E(IMPR)=11.854 E(VDW )=63.689 E(ELEC)=63.016 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=5.965 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01039 0.02762 -0.00340 ang. mom. [amu A/ps] : 328372.09110 -94747.76378-211984.64681 kin. ener. [Kcal/mol] : 0.25731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-1782.151 E(kin)=6863.036 temperature=471.808 | | Etotal =-8645.187 grad(E)=34.986 E(BOND)=2254.894 E(ANGL)=2084.432 | | E(DIHE)=2279.712 E(IMPR)=267.086 E(VDW )=441.868 E(ELEC)=-16027.687 | | E(HARM)=0.000 E(CDIH)=20.508 E(NCS )=0.000 E(NOE )=34.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2225.358 E(kin)=6906.921 temperature=474.825 | | Etotal =-9132.279 grad(E)=34.160 E(BOND)=2213.464 E(ANGL)=1976.239 | | E(DIHE)=2271.937 E(IMPR)=218.228 E(VDW )=481.234 E(ELEC)=-16328.428 | | E(HARM)=0.000 E(CDIH)=9.836 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 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)=-1990.659 E(kin)=6963.882 temperature=478.741 | | Etotal =-8954.540 grad(E)=34.516 E(BOND)=2239.223 E(ANGL)=1980.595 | | E(DIHE)=2289.236 E(IMPR)=240.042 E(VDW )=417.298 E(ELEC)=-16164.830 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=30.275 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.411 E(kin)=31.369 temperature=2.156 | | Etotal =147.813 grad(E)=0.216 E(BOND)=30.333 E(ANGL)=46.941 | | E(DIHE)=8.218 E(IMPR)=15.130 E(VDW )=33.135 E(ELEC)=96.680 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=6.552 | | 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 580512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2226.246 E(kin)=6913.001 temperature=475.243 | | Etotal =-9139.246 grad(E)=34.221 E(BOND)=2184.677 E(ANGL)=1961.956 | | E(DIHE)=2300.136 E(IMPR)=230.120 E(VDW )=397.795 E(ELEC)=-16257.769 | | E(HARM)=0.000 E(CDIH)=16.564 E(NCS )=0.000 E(NOE )=27.276 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2281.536 E(kin)=6909.654 temperature=475.013 | | Etotal =-9191.190 grad(E)=34.223 E(BOND)=2212.970 E(ANGL)=1957.221 | | E(DIHE)=2291.207 E(IMPR)=217.416 E(VDW )=403.426 E(ELEC)=-16315.234 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=29.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.754 E(kin)=51.375 temperature=3.532 | | Etotal =59.093 grad(E)=0.124 E(BOND)=27.693 E(ANGL)=32.005 | | E(DIHE)=10.215 E(IMPR)=7.742 E(VDW )=44.655 E(ELEC)=41.974 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2136.097 E(kin)=6936.768 temperature=476.877 | | Etotal =-9072.865 grad(E)=34.370 E(BOND)=2226.096 E(ANGL)=1968.908 | | E(DIHE)=2290.222 E(IMPR)=228.729 E(VDW )=410.362 E(ELEC)=-16240.032 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 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)=179.916 E(kin)=50.466 temperature=3.469 | | Etotal =163.313 grad(E)=0.229 E(BOND)=31.872 E(ANGL)=41.839 | | E(DIHE)=9.323 E(IMPR)=16.505 E(VDW )=39.926 E(ELEC)=105.876 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=7.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2374.046 E(kin)=6920.329 temperature=475.747 | | Etotal =-9294.375 grad(E)=34.294 E(BOND)=2200.907 E(ANGL)=1859.019 | | E(DIHE)=2299.372 E(IMPR)=222.190 E(VDW )=389.922 E(ELEC)=-16306.707 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=29.050 | | E(COUP)=0.000 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)=-2323.175 E(kin)=6928.691 temperature=476.322 | | Etotal =-9251.867 grad(E)=34.226 E(BOND)=2209.003 E(ANGL)=1918.467 | | E(DIHE)=2290.962 E(IMPR)=226.545 E(VDW )=374.956 E(ELEC)=-16315.595 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=31.740 | | E(COUP)=0.000 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)=53.952 E(kin)=36.892 temperature=2.536 | | Etotal =55.145 grad(E)=0.133 E(BOND)=27.997 E(ANGL)=38.166 | | E(DIHE)=10.873 E(IMPR)=6.919 E(VDW )=14.770 E(ELEC)=20.778 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.815 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2198.457 E(kin)=6934.076 temperature=476.692 | | Etotal =-9132.532 grad(E)=34.322 E(BOND)=2220.398 E(ANGL)=1952.094 | | E(DIHE)=2290.468 E(IMPR)=228.001 E(VDW )=398.560 E(ELEC)=-16265.220 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=30.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.148 E(kin)=46.541 temperature=3.200 | | Etotal =160.981 grad(E)=0.213 E(BOND)=31.677 E(ANGL)=47.095 | | E(DIHE)=9.873 E(IMPR)=14.094 E(VDW )=37.604 E(ELEC)=94.265 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 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 581425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2540.039 E(kin)=6944.222 temperature=477.390 | | Etotal =-9484.261 grad(E)=34.207 E(BOND)=2178.179 E(ANGL)=1914.332 | | E(DIHE)=2308.941 E(IMPR)=246.777 E(VDW )=604.141 E(ELEC)=-16781.064 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=38.712 | | E(COUP)=0.000 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)=-2412.120 E(kin)=6931.291 temperature=476.501 | | Etotal =-9343.411 grad(E)=34.139 E(BOND)=2200.790 E(ANGL)=1903.112 | | E(DIHE)=2307.044 E(IMPR)=238.821 E(VDW )=481.515 E(ELEC)=-16520.093 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=34.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.339 E(kin)=44.156 temperature=3.036 | | Etotal =74.156 grad(E)=0.192 E(BOND)=31.932 E(ANGL)=24.513 | | E(DIHE)=7.665 E(IMPR)=7.699 E(VDW )=102.101 E(ELEC)=161.740 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 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)=-2251.872 E(kin)=6933.379 temperature=476.644 | | Etotal =-9185.252 grad(E)=34.276 E(BOND)=2215.496 E(ANGL)=1939.849 | | E(DIHE)=2294.612 E(IMPR)=230.706 E(VDW )=419.299 E(ELEC)=-16328.938 | | E(HARM)=0.000 E(CDIH)=12.083 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 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)=178.079 E(kin)=45.972 temperature=3.160 | | Etotal =170.731 grad(E)=0.223 E(BOND)=32.857 E(ANGL)=47.577 | | E(DIHE)=11.803 E(IMPR)=13.629 E(VDW )=70.406 E(ELEC)=159.325 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=6.563 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01222 0.02875 0.04058 ang. mom. [amu A/ps] : 72664.41585-427127.52410-119597.56343 kin. ener. [Kcal/mol] : 0.76464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-2832.618 E(kin)=6539.753 temperature=449.584 | | Etotal =-9372.371 grad(E)=33.832 E(BOND)=2142.117 E(ANGL)=1963.573 | | E(DIHE)=2308.941 E(IMPR)=345.487 E(VDW )=604.141 E(ELEC)=-16781.064 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=38.712 | | E(COUP)=0.000 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 582671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3117.626 E(kin)=6560.735 temperature=451.026 | | Etotal =-9678.361 grad(E)=33.468 E(BOND)=2191.812 E(ANGL)=1717.193 | | E(DIHE)=2290.715 E(IMPR)=236.545 E(VDW )=419.048 E(ELEC)=-16580.944 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=40.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.445 E(kin)=6581.339 temperature=452.443 | | Etotal =-9584.784 grad(E)=33.594 E(BOND)=2172.821 E(ANGL)=1820.311 | | E(DIHE)=2295.064 E(IMPR)=275.775 E(VDW )=496.661 E(ELEC)=-16690.849 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=34.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.029 E(kin)=47.303 temperature=3.252 | | Etotal =93.167 grad(E)=0.272 E(BOND)=38.889 E(ANGL)=54.136 | | E(DIHE)=7.147 E(IMPR)=25.606 E(VDW )=76.872 E(ELEC)=61.434 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.450 | | 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 582617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3038.237 E(kin)=6656.273 temperature=457.594 | | Etotal =-9694.510 grad(E)=32.798 E(BOND)=2093.654 E(ANGL)=1809.594 | | E(DIHE)=2294.947 E(IMPR)=260.268 E(VDW )=585.790 E(ELEC)=-16775.643 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=26.970 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3056.913 E(kin)=6536.866 temperature=449.385 | | Etotal =-9593.779 grad(E)=33.522 E(BOND)=2169.520 E(ANGL)=1800.764 | | E(DIHE)=2297.608 E(IMPR)=248.560 E(VDW )=490.822 E(ELEC)=-16643.945 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=31.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.491 E(kin)=42.270 temperature=2.906 | | Etotal =47.955 grad(E)=0.350 E(BOND)=34.895 E(ANGL)=26.772 | | E(DIHE)=8.243 E(IMPR)=10.826 E(VDW )=56.255 E(ELEC)=61.862 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=5.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3030.179 E(kin)=6559.102 temperature=450.914 | | Etotal =-9589.282 grad(E)=33.558 E(BOND)=2171.171 E(ANGL)=1810.538 | | E(DIHE)=2296.336 E(IMPR)=262.167 E(VDW )=493.741 E(ELEC)=-16667.397 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=33.143 | | E(COUP)=0.000 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)=75.880 E(kin)=50.066 temperature=3.442 | | Etotal =74.230 grad(E)=0.316 E(BOND)=36.983 E(ANGL)=43.809 | | E(DIHE)=7.819 E(IMPR)=23.908 E(VDW )=67.420 E(ELEC)=65.958 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.285 | | 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 583323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3175.887 E(kin)=6602.146 temperature=453.873 | | Etotal =-9778.033 grad(E)=33.036 E(BOND)=2124.135 E(ANGL)=1823.933 | | E(DIHE)=2256.287 E(IMPR)=238.394 E(VDW )=559.581 E(ELEC)=-16820.248 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=29.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3092.045 E(kin)=6562.335 temperature=451.136 | | Etotal =-9654.379 grad(E)=33.444 E(BOND)=2160.695 E(ANGL)=1838.898 | | E(DIHE)=2276.294 E(IMPR)=246.119 E(VDW )=547.131 E(ELEC)=-16770.971 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=37.907 | | 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)=38.042 E(kin)=45.803 temperature=3.149 | | Etotal =65.162 grad(E)=0.432 E(BOND)=30.432 E(ANGL)=38.585 | | E(DIHE)=11.684 E(IMPR)=9.468 E(VDW )=56.794 E(ELEC)=48.975 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 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)=-3050.801 E(kin)=6560.180 temperature=450.988 | | Etotal =-9610.981 grad(E)=33.520 E(BOND)=2167.679 E(ANGL)=1819.991 | | E(DIHE)=2289.656 E(IMPR)=256.818 E(VDW )=511.538 E(ELEC)=-16701.922 | | E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=34.731 | | E(COUP)=0.000 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)=71.913 E(kin)=48.711 temperature=3.349 | | Etotal =77.656 grad(E)=0.363 E(BOND)=35.283 E(ANGL)=44.210 | | E(DIHE)=13.248 E(IMPR)=21.637 E(VDW )=68.840 E(ELEC)=77.998 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=5.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3242.799 E(kin)=6550.396 temperature=450.315 | | Etotal =-9793.195 grad(E)=33.445 E(BOND)=2173.913 E(ANGL)=1792.529 | | E(DIHE)=2253.009 E(IMPR)=241.386 E(VDW )=564.128 E(ELEC)=-16869.775 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=37.527 | | E(COUP)=0.000 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)=-3168.162 E(kin)=6554.036 temperature=450.566 | | Etotal =-9722.198 grad(E)=33.385 E(BOND)=2155.036 E(ANGL)=1827.014 | | E(DIHE)=2264.633 E(IMPR)=249.544 E(VDW )=535.578 E(ELEC)=-16799.010 | | E(HARM)=0.000 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=31.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.026 E(kin)=42.237 temperature=2.904 | | Etotal =56.655 grad(E)=0.369 E(BOND)=26.528 E(ANGL)=41.082 | | E(DIHE)=7.662 E(IMPR)=5.876 E(VDW )=19.257 E(ELEC)=37.247 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=4.591 | | E(COUP)=0.000 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)=-3080.141 E(kin)=6558.644 temperature=450.882 | | Etotal =-9638.785 grad(E)=33.486 E(BOND)=2164.518 E(ANGL)=1821.747 | | E(DIHE)=2283.400 E(IMPR)=254.999 E(VDW )=517.548 E(ELEC)=-16726.194 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=33.956 | | E(COUP)=0.000 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)=81.509 E(kin)=47.250 temperature=3.248 | | Etotal =87.433 grad(E)=0.369 E(BOND)=33.758 E(ANGL)=43.555 | | E(DIHE)=16.239 E(IMPR)=19.227 E(VDW )=61.280 E(ELEC)=81.713 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.07103 0.00251 -0.05059 ang. mom. [amu A/ps] : 209023.31895 48075.50961-226847.04504 kin. ener. [Kcal/mol] : 2.21938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-3447.906 E(kin)=6236.602 temperature=428.743 | | Etotal =-9684.509 grad(E)=33.107 E(BOND)=2136.194 E(ANGL)=1842.380 | | E(DIHE)=2253.009 E(IMPR)=337.940 E(VDW )=564.128 E(ELEC)=-16869.775 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=37.527 | | E(COUP)=0.000 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 586687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3795.184 E(kin)=6277.353 temperature=431.545 | | Etotal =-10072.538 grad(E)=32.127 E(BOND)=2065.722 E(ANGL)=1708.078 | | E(DIHE)=2271.013 E(IMPR)=259.097 E(VDW )=481.780 E(ELEC)=-16895.303 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=27.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.980 E(kin)=6225.613 temperature=427.988 | | Etotal =-9911.593 grad(E)=32.563 E(BOND)=2072.159 E(ANGL)=1767.563 | | E(DIHE)=2271.223 E(IMPR)=281.378 E(VDW )=537.755 E(ELEC)=-16890.530 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=33.114 | | E(COUP)=0.000 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)=105.145 E(kin)=46.074 temperature=3.167 | | Etotal =89.323 grad(E)=0.280 E(BOND)=38.040 E(ANGL)=36.637 | | E(DIHE)=9.111 E(IMPR)=11.651 E(VDW )=25.606 E(ELEC)=30.735 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=4.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3970.987 E(kin)=6160.535 temperature=423.514 | | Etotal =-10131.522 grad(E)=32.071 E(BOND)=2077.217 E(ANGL)=1752.244 | | E(DIHE)=2274.789 E(IMPR)=280.270 E(VDW )=590.935 E(ELEC)=-17149.379 | | E(HARM)=0.000 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=30.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3909.362 E(kin)=6200.616 temperature=426.269 | | Etotal =-10109.978 grad(E)=32.232 E(BOND)=2048.576 E(ANGL)=1751.151 | | E(DIHE)=2274.240 E(IMPR)=271.625 E(VDW )=546.803 E(ELEC)=-17041.399 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=29.148 | | 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)=55.957 E(kin)=32.198 temperature=2.213 | | Etotal =55.317 grad(E)=0.132 E(BOND)=33.550 E(ANGL)=17.076 | | E(DIHE)=9.162 E(IMPR)=7.284 E(VDW )=32.174 E(ELEC)=83.881 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 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)=-3797.671 E(kin)=6213.115 temperature=427.129 | | Etotal =-10010.786 grad(E)=32.397 E(BOND)=2060.368 E(ANGL)=1759.357 | | E(DIHE)=2272.731 E(IMPR)=276.501 E(VDW )=542.279 E(ELEC)=-16965.965 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=31.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.886 E(kin)=41.665 temperature=2.864 | | Etotal =123.929 grad(E)=0.274 E(BOND)=37.754 E(ANGL)=29.737 | | E(DIHE)=9.260 E(IMPR)=10.871 E(VDW )=29.426 E(ELEC)=98.391 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 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 590337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4033.359 E(kin)=6229.112 temperature=428.228 | | Etotal =-10262.471 grad(E)=31.671 E(BOND)=2034.867 E(ANGL)=1741.111 | | E(DIHE)=2260.412 E(IMPR)=249.423 E(VDW )=627.946 E(ELEC)=-17215.883 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=34.171 | | 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)=-3993.698 E(kin)=6190.757 temperature=425.592 | | Etotal =-10184.455 grad(E)=32.115 E(BOND)=2044.775 E(ANGL)=1729.239 | | E(DIHE)=2270.777 E(IMPR)=269.130 E(VDW )=673.661 E(ELEC)=-17214.476 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=33.634 | | E(COUP)=0.000 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)=19.564 E(kin)=31.249 temperature=2.148 | | Etotal =36.831 grad(E)=0.212 E(BOND)=34.919 E(ANGL)=29.613 | | E(DIHE)=7.375 E(IMPR)=10.331 E(VDW )=40.719 E(ELEC)=39.260 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 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)=-3863.013 E(kin)=6205.662 temperature=426.616 | | Etotal =-10068.675 grad(E)=32.303 E(BOND)=2055.170 E(ANGL)=1749.318 | | E(DIHE)=2272.080 E(IMPR)=274.044 E(VDW )=586.073 E(ELEC)=-17048.802 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=31.965 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.351 E(kin)=39.923 temperature=2.745 | | Etotal =131.885 grad(E)=0.288 E(BOND)=37.560 E(ANGL)=32.915 | | E(DIHE)=8.726 E(IMPR)=11.245 E(VDW )=70.468 E(ELEC)=143.846 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=4.515 | | 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 591563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3982.133 E(kin)=6243.571 temperature=429.222 | | Etotal =-10225.704 grad(E)=31.710 E(BOND)=2058.436 E(ANGL)=1747.303 | | E(DIHE)=2266.662 E(IMPR)=280.004 E(VDW )=606.412 E(ELEC)=-17229.066 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=30.289 | | 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)=-4055.065 E(kin)=6176.657 temperature=424.622 | | Etotal =-10231.722 grad(E)=32.001 E(BOND)=2032.971 E(ANGL)=1717.925 | | E(DIHE)=2275.356 E(IMPR)=270.005 E(VDW )=650.132 E(ELEC)=-17222.232 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=32.650 | | E(COUP)=0.000 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)=44.880 E(kin)=45.620 temperature=3.136 | | Etotal =64.304 grad(E)=0.210 E(BOND)=45.492 E(ANGL)=36.601 | | E(DIHE)=7.085 E(IMPR)=14.791 E(VDW )=32.316 E(ELEC)=30.763 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=6.546 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3911.026 E(kin)=6198.411 temperature=426.118 | | Etotal =-10109.437 grad(E)=32.228 E(BOND)=2049.620 E(ANGL)=1741.469 | | E(DIHE)=2272.899 E(IMPR)=273.035 E(VDW )=602.088 E(ELEC)=-17092.159 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=32.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.959 E(kin)=43.283 temperature=2.976 | | Etotal =138.071 grad(E)=0.300 E(BOND)=40.839 E(ANGL)=36.500 | | E(DIHE)=8.466 E(IMPR)=12.353 E(VDW )=68.955 E(ELEC)=146.270 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.02334 0.01077 -0.01475 ang. mom. [amu A/ps] : -72089.71908 208321.55278 75179.80366 kin. ener. [Kcal/mol] : 0.25617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-4237.429 E(kin)=5860.199 temperature=402.867 | | Etotal =-10097.628 grad(E)=31.480 E(BOND)=2025.646 E(ANGL)=1796.168 | | E(DIHE)=2266.662 E(IMPR)=392.006 E(VDW )=606.412 E(ELEC)=-17229.066 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=30.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4741.356 E(kin)=5818.500 temperature=400.000 | | Etotal =-10559.856 grad(E)=30.713 E(BOND)=1936.407 E(ANGL)=1661.272 | | E(DIHE)=2257.198 E(IMPR)=268.195 E(VDW )=651.392 E(ELEC)=-17376.819 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=33.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4520.760 E(kin)=5879.342 temperature=404.183 | | Etotal =-10400.101 grad(E)=31.046 E(BOND)=1935.628 E(ANGL)=1689.112 | | E(DIHE)=2261.216 E(IMPR)=308.354 E(VDW )=579.456 E(ELEC)=-17220.509 | | E(HARM)=0.000 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=35.928 | | E(COUP)=0.000 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)=136.281 E(kin)=43.803 temperature=3.011 | | Etotal =124.575 grad(E)=0.251 E(BOND)=47.465 E(ANGL)=43.340 | | E(DIHE)=11.747 E(IMPR)=30.737 E(VDW )=24.133 E(ELEC)=62.783 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4849.240 E(kin)=5848.682 temperature=402.075 | | Etotal =-10697.922 grad(E)=30.425 E(BOND)=1915.325 E(ANGL)=1589.795 | | E(DIHE)=2278.955 E(IMPR)=311.086 E(VDW )=707.144 E(ELEC)=-17539.039 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=29.579 | | E(COUP)=0.000 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)=-4794.430 E(kin)=5832.757 temperature=400.980 | | Etotal =-10627.187 grad(E)=30.672 E(BOND)=1908.387 E(ANGL)=1651.295 | | E(DIHE)=2264.964 E(IMPR)=286.661 E(VDW )=711.926 E(ELEC)=-17486.022 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=28.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.798 E(kin)=33.941 temperature=2.333 | | Etotal =54.738 grad(E)=0.244 E(BOND)=43.992 E(ANGL)=29.665 | | E(DIHE)=5.727 E(IMPR)=15.747 E(VDW )=22.263 E(ELEC)=64.533 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 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)=-4657.595 E(kin)=5856.050 temperature=402.582 | | Etotal =-10513.644 grad(E)=30.859 E(BOND)=1922.008 E(ANGL)=1670.204 | | E(DIHE)=2263.090 E(IMPR)=297.508 E(VDW )=645.691 E(ELEC)=-17353.265 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 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)=170.204 E(kin)=45.584 temperature=3.134 | | Etotal =148.828 grad(E)=0.310 E(BOND)=47.745 E(ANGL)=41.674 | | E(DIHE)=9.429 E(IMPR)=26.721 E(VDW )=70.186 E(ELEC)=147.232 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.462 | | E(COUP)=0.000 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 591428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4852.659 E(kin)=5888.470 temperature=404.811 | | Etotal =-10741.130 grad(E)=30.251 E(BOND)=1871.490 E(ANGL)=1590.689 | | E(DIHE)=2271.115 E(IMPR)=259.989 E(VDW )=608.539 E(ELEC)=-17382.516 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=34.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4857.808 E(kin)=5819.177 temperature=400.047 | | Etotal =-10676.985 grad(E)=30.568 E(BOND)=1895.764 E(ANGL)=1631.023 | | E(DIHE)=2263.322 E(IMPR)=273.159 E(VDW )=626.325 E(ELEC)=-17409.158 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=35.212 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.011 E(kin)=38.689 temperature=2.660 | | Etotal =39.200 grad(E)=0.296 E(BOND)=39.696 E(ANGL)=28.039 | | E(DIHE)=8.628 E(IMPR)=13.434 E(VDW )=30.667 E(ELEC)=54.624 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 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)=-4724.333 E(kin)=5843.759 temperature=401.737 | | Etotal =-10568.091 grad(E)=30.762 E(BOND)=1913.260 E(ANGL)=1657.144 | | E(DIHE)=2263.167 E(IMPR)=289.392 E(VDW )=639.236 E(ELEC)=-17371.896 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=33.149 | | E(COUP)=0.000 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)=168.133 E(kin)=46.758 temperature=3.214 | | Etotal =145.628 grad(E)=0.335 E(BOND)=46.883 E(ANGL)=41.964 | | E(DIHE)=9.171 E(IMPR)=25.844 E(VDW )=60.671 E(ELEC)=127.045 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 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 591976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4885.563 E(kin)=5789.889 temperature=398.033 | | Etotal =-10675.452 grad(E)=30.554 E(BOND)=1919.150 E(ANGL)=1625.171 | | E(DIHE)=2257.650 E(IMPR)=288.448 E(VDW )=644.224 E(ELEC)=-17444.528 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=29.222 | | E(COUP)=0.000 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)=-4867.412 E(kin)=5820.635 temperature=400.147 | | Etotal =-10688.046 grad(E)=30.551 E(BOND)=1885.709 E(ANGL)=1619.732 | | E(DIHE)=2266.414 E(IMPR)=271.911 E(VDW )=623.138 E(ELEC)=-17396.148 | | E(HARM)=0.000 E(CDIH)=10.286 E(NCS )=0.000 E(NOE )=30.912 | | 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)=17.350 E(kin)=36.400 temperature=2.502 | | Etotal =38.814 grad(E)=0.275 E(BOND)=39.917 E(ANGL)=34.542 | | E(DIHE)=4.846 E(IMPR)=13.374 E(VDW )=27.306 E(ELEC)=45.310 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=5.431 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4760.102 E(kin)=5837.978 temperature=401.339 | | Etotal =-10598.080 grad(E)=30.709 E(BOND)=1906.372 E(ANGL)=1647.791 | | E(DIHE)=2263.979 E(IMPR)=285.021 E(VDW )=635.211 E(ELEC)=-17377.959 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=32.590 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.478 E(kin)=45.511 temperature=3.129 | | Etotal =137.769 grad(E)=0.334 E(BOND)=46.789 E(ANGL)=43.376 | | E(DIHE)=8.421 E(IMPR)=24.555 E(VDW )=54.733 E(ELEC)=112.822 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=5.662 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01955 0.06391 0.05351 ang. mom. [amu A/ps] : 61317.90698-184611.07414 -81558.61815 kin. ener. [Kcal/mol] : 2.13728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-5046.514 E(kin)=5499.631 temperature=378.079 | | Etotal =-10546.145 grad(E)=30.402 E(BOND)=1887.658 E(ANGL)=1670.590 | | E(DIHE)=2257.650 E(IMPR)=403.828 E(VDW )=644.224 E(ELEC)=-17444.528 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=29.222 | | E(COUP)=0.000 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 593002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5448.806 E(kin)=5477.032 temperature=376.526 | | Etotal =-10925.838 grad(E)=30.138 E(BOND)=1850.187 E(ANGL)=1532.428 | | E(DIHE)=2275.196 E(IMPR)=278.180 E(VDW )=608.680 E(ELEC)=-17507.614 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=29.991 | | E(COUP)=0.000 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)=-5318.615 E(kin)=5504.934 temperature=378.444 | | Etotal =-10823.549 grad(E)=30.162 E(BOND)=1849.330 E(ANGL)=1578.883 | | E(DIHE)=2268.401 E(IMPR)=292.829 E(VDW )=595.742 E(ELEC)=-17450.036 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=32.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.065 E(kin)=46.433 temperature=3.192 | | Etotal =103.875 grad(E)=0.395 E(BOND)=27.874 E(ANGL)=31.462 | | E(DIHE)=6.461 E(IMPR)=28.751 E(VDW )=39.497 E(ELEC)=23.494 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=3.457 | | E(COUP)=0.000 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 593244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5545.282 E(kin)=5427.618 temperature=373.129 | | Etotal =-10972.900 grad(E)=29.685 E(BOND)=1816.376 E(ANGL)=1580.945 | | E(DIHE)=2272.511 E(IMPR)=289.049 E(VDW )=645.985 E(ELEC)=-17630.426 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=42.012 | | E(COUP)=0.000 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)=-5504.003 E(kin)=5464.588 temperature=375.670 | | Etotal =-10968.591 grad(E)=29.849 E(BOND)=1824.942 E(ANGL)=1559.194 | | E(DIHE)=2271.679 E(IMPR)=277.686 E(VDW )=624.840 E(ELEC)=-17570.914 | | E(HARM)=0.000 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=35.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.084 E(kin)=32.849 temperature=2.258 | | Etotal =39.687 grad(E)=0.213 E(BOND)=27.140 E(ANGL)=32.095 | | E(DIHE)=7.464 E(IMPR)=11.526 E(VDW )=26.195 E(ELEC)=48.628 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5411.309 E(kin)=5484.761 temperature=377.057 | | Etotal =-10896.070 grad(E)=30.005 E(BOND)=1837.136 E(ANGL)=1569.038 | | E(DIHE)=2270.040 E(IMPR)=285.258 E(VDW )=610.291 E(ELEC)=-17510.475 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=33.810 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.721 E(kin)=44.995 temperature=3.093 | | Etotal =106.966 grad(E)=0.354 E(BOND)=30.091 E(ANGL)=33.270 | | E(DIHE)=7.170 E(IMPR)=23.175 E(VDW )=36.535 E(ELEC)=71.492 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=3.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5635.924 E(kin)=5417.144 temperature=372.409 | | Etotal =-11053.068 grad(E)=29.951 E(BOND)=1793.753 E(ANGL)=1608.393 | | E(DIHE)=2272.368 E(IMPR)=292.639 E(VDW )=718.553 E(ELEC)=-17770.131 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=23.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5610.130 E(kin)=5467.033 temperature=375.838 | | Etotal =-11077.163 grad(E)=29.688 E(BOND)=1811.554 E(ANGL)=1570.437 | | E(DIHE)=2256.766 E(IMPR)=279.203 E(VDW )=669.002 E(ELEC)=-17707.139 | | E(HARM)=0.000 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=33.971 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.159 E(kin)=39.555 temperature=2.719 | | Etotal =50.921 grad(E)=0.294 E(BOND)=32.302 E(ANGL)=32.289 | | E(DIHE)=10.644 E(IMPR)=12.493 E(VDW )=35.598 E(ELEC)=45.377 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=6.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5477.583 E(kin)=5478.851 temperature=376.651 | | Etotal =-10956.434 grad(E)=29.899 E(BOND)=1828.609 E(ANGL)=1569.504 | | E(DIHE)=2265.615 E(IMPR)=283.239 E(VDW )=629.861 E(ELEC)=-17576.029 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=33.863 | | E(COUP)=0.000 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)=144.212 E(kin)=44.057 temperature=3.029 | | Etotal =125.618 grad(E)=0.367 E(BOND)=33.119 E(ANGL)=32.953 | | E(DIHE)=10.545 E(IMPR)=20.451 E(VDW )=45.588 E(ELEC)=112.644 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=4.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5622.702 E(kin)=5527.126 temperature=379.969 | | Etotal =-11149.828 grad(E)=29.934 E(BOND)=1816.715 E(ANGL)=1578.265 | | E(DIHE)=2256.815 E(IMPR)=278.074 E(VDW )=724.835 E(ELEC)=-17837.093 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=26.207 | | E(COUP)=0.000 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)=-5632.841 E(kin)=5456.478 temperature=375.113 | | Etotal =-11089.319 grad(E)=29.632 E(BOND)=1820.253 E(ANGL)=1561.589 | | E(DIHE)=2268.957 E(IMPR)=283.171 E(VDW )=731.655 E(ELEC)=-17795.918 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=31.886 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.842 E(kin)=40.086 temperature=2.756 | | Etotal =42.293 grad(E)=0.258 E(BOND)=30.045 E(ANGL)=28.065 | | E(DIHE)=9.181 E(IMPR)=7.973 E(VDW )=8.846 E(ELEC)=34.807 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 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)=-5516.397 E(kin)=5473.258 temperature=376.266 | | Etotal =-10989.655 grad(E)=29.833 E(BOND)=1826.520 E(ANGL)=1567.526 | | E(DIHE)=2266.451 E(IMPR)=283.222 E(VDW )=655.310 E(ELEC)=-17631.001 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=33.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.219 E(kin)=44.174 temperature=3.037 | | Etotal =124.872 grad(E)=0.362 E(BOND)=32.580 E(ANGL)=31.985 | | E(DIHE)=10.323 E(IMPR)=18.154 E(VDW )=59.339 E(ELEC)=137.423 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.01177 -0.00813 -0.03121 ang. mom. [amu A/ps] : 168663.57046 -77249.04205-199255.08243 kin. ener. [Kcal/mol] : 0.34376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-5895.501 E(kin)=5123.591 temperature=352.228 | | Etotal =-11019.092 grad(E)=29.904 E(BOND)=1790.219 E(ANGL)=1624.267 | | E(DIHE)=2256.815 E(IMPR)=389.303 E(VDW )=724.835 E(ELEC)=-17837.093 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=26.207 | | E(COUP)=0.000 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 598831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6330.928 E(kin)=5108.389 temperature=351.183 | | Etotal =-11439.317 grad(E)=29.443 E(BOND)=1736.260 E(ANGL)=1515.099 | | E(DIHE)=2252.889 E(IMPR)=297.309 E(VDW )=705.107 E(ELEC)=-17989.817 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=32.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6134.902 E(kin)=5145.017 temperature=353.701 | | Etotal =-11279.918 grad(E)=29.488 E(BOND)=1780.733 E(ANGL)=1498.948 | | E(DIHE)=2264.347 E(IMPR)=296.610 E(VDW )=671.320 E(ELEC)=-17832.413 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=32.583 | | 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)=124.716 E(kin)=40.106 temperature=2.757 | | Etotal =120.490 grad(E)=0.244 E(BOND)=31.510 E(ANGL)=30.930 | | E(DIHE)=8.072 E(IMPR)=19.854 E(VDW )=16.994 E(ELEC)=75.680 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 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 599019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6398.539 E(kin)=5089.332 temperature=349.873 | | Etotal =-11487.871 grad(E)=29.068 E(BOND)=1790.956 E(ANGL)=1464.823 | | E(DIHE)=2251.208 E(IMPR)=286.672 E(VDW )=843.706 E(ELEC)=-18172.917 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=40.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6390.682 E(kin)=5098.351 temperature=350.493 | | Etotal =-11489.033 grad(E)=29.161 E(BOND)=1757.285 E(ANGL)=1479.815 | | E(DIHE)=2244.652 E(IMPR)=278.767 E(VDW )=787.072 E(ELEC)=-18080.933 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=35.836 | | E(COUP)=0.000 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)=22.883 E(kin)=29.405 temperature=2.021 | | Etotal =33.677 grad(E)=0.318 E(BOND)=28.014 E(ANGL)=29.692 | | E(DIHE)=6.883 E(IMPR)=11.887 E(VDW )=39.174 E(ELEC)=59.687 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 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)=-6262.792 E(kin)=5121.684 temperature=352.097 | | Etotal =-11384.476 grad(E)=29.325 E(BOND)=1769.009 E(ANGL)=1489.382 | | E(DIHE)=2254.499 E(IMPR)=287.688 E(VDW )=729.196 E(ELEC)=-17956.673 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=34.209 | | E(COUP)=0.000 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)=156.188 E(kin)=42.202 temperature=2.901 | | Etotal =136.961 grad(E)=0.327 E(BOND)=32.036 E(ANGL)=31.791 | | E(DIHE)=12.379 E(IMPR)=18.637 E(VDW )=65.279 E(ELEC)=141.724 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=5.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6540.543 E(kin)=5118.320 temperature=351.866 | | Etotal =-11658.863 grad(E)=28.409 E(BOND)=1720.208 E(ANGL)=1384.307 | | E(DIHE)=2250.168 E(IMPR)=286.969 E(VDW )=811.275 E(ELEC)=-18160.226 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=39.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6457.487 E(kin)=5108.270 temperature=351.175 | | Etotal =-11565.757 grad(E)=29.054 E(BOND)=1752.721 E(ANGL)=1455.328 | | E(DIHE)=2244.510 E(IMPR)=284.424 E(VDW )=844.952 E(ELEC)=-18192.062 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=36.015 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.914 E(kin)=37.515 temperature=2.579 | | Etotal =58.670 grad(E)=0.356 E(BOND)=29.805 E(ANGL)=32.618 | | E(DIHE)=8.971 E(IMPR)=10.160 E(VDW )=16.971 E(ELEC)=46.251 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=5.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6327.690 E(kin)=5117.213 temperature=351.789 | | Etotal =-11444.903 grad(E)=29.234 E(BOND)=1763.579 E(ANGL)=1478.030 | | E(DIHE)=2251.169 E(IMPR)=286.600 E(VDW )=767.781 E(ELEC)=-18035.136 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=34.811 | | E(COUP)=0.000 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)=159.062 E(kin)=41.188 temperature=2.832 | | Etotal =144.761 grad(E)=0.361 E(BOND)=32.237 E(ANGL)=35.862 | | E(DIHE)=12.295 E(IMPR)=16.381 E(VDW )=76.906 E(ELEC)=162.531 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=5.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6628.680 E(kin)=5105.306 temperature=350.971 | | Etotal =-11733.985 grad(E)=28.703 E(BOND)=1701.389 E(ANGL)=1445.816 | | E(DIHE)=2247.172 E(IMPR)=259.751 E(VDW )=785.322 E(ELEC)=-18207.042 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=25.937 | | E(COUP)=0.000 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)=-6584.517 E(kin)=5102.557 temperature=350.782 | | Etotal =-11687.074 grad(E)=28.868 E(BOND)=1734.436 E(ANGL)=1455.567 | | E(DIHE)=2248.356 E(IMPR)=277.406 E(VDW )=771.740 E(ELEC)=-18217.468 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=35.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.366 E(kin)=39.483 temperature=2.714 | | Etotal =55.295 grad(E)=0.418 E(BOND)=34.409 E(ANGL)=26.200 | | E(DIHE)=5.810 E(IMPR)=12.960 E(VDW )=19.695 E(ELEC)=48.790 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 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)=-6391.897 E(kin)=5113.549 temperature=351.538 | | Etotal =-11505.446 grad(E)=29.143 E(BOND)=1756.294 E(ANGL)=1472.415 | | E(DIHE)=2250.466 E(IMPR)=284.302 E(VDW )=768.771 E(ELEC)=-18080.719 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=34.954 | | E(COUP)=0.000 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)=178.130 E(kin)=41.259 temperature=2.836 | | Etotal =165.763 grad(E)=0.408 E(BOND)=35.138 E(ANGL)=35.083 | | E(DIHE)=11.104 E(IMPR)=16.096 E(VDW )=67.348 E(ELEC)=163.220 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.452 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.00202 -0.01664 -0.02908 ang. mom. [amu A/ps] : 78696.98180 143117.09961 126159.44925 kin. ener. [Kcal/mol] : 0.32848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-6849.277 E(kin)=4764.142 temperature=327.517 | | Etotal =-11613.420 grad(E)=28.676 E(BOND)=1674.632 E(ANGL)=1489.239 | | E(DIHE)=2247.172 E(IMPR)=363.651 E(VDW )=785.322 E(ELEC)=-18207.042 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=25.937 | | E(COUP)=0.000 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 604768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7230.376 E(kin)=4767.670 temperature=327.760 | | Etotal =-11998.046 grad(E)=28.164 E(BOND)=1624.897 E(ANGL)=1377.004 | | E(DIHE)=2247.195 E(IMPR)=266.706 E(VDW )=864.562 E(ELEC)=-18426.071 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=40.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7087.952 E(kin)=4774.792 temperature=328.249 | | Etotal =-11862.744 grad(E)=28.247 E(BOND)=1682.937 E(ANGL)=1418.805 | | E(DIHE)=2249.204 E(IMPR)=283.386 E(VDW )=808.373 E(ELEC)=-18347.543 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=35.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.550 E(kin)=34.729 temperature=2.387 | | Etotal =105.969 grad(E)=0.257 E(BOND)=34.182 E(ANGL)=36.956 | | E(DIHE)=6.488 E(IMPR)=26.833 E(VDW )=36.461 E(ELEC)=75.733 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 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 604760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7277.096 E(kin)=4721.882 temperature=324.612 | | Etotal =-11998.978 grad(E)=28.380 E(BOND)=1629.296 E(ANGL)=1421.973 | | E(DIHE)=2243.492 E(IMPR)=254.397 E(VDW )=868.813 E(ELEC)=-18453.433 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=27.963 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7288.575 E(kin)=4732.913 temperature=325.370 | | Etotal =-12021.488 grad(E)=27.959 E(BOND)=1665.974 E(ANGL)=1371.747 | | E(DIHE)=2248.700 E(IMPR)=260.346 E(VDW )=896.864 E(ELEC)=-18505.250 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=32.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.006 E(kin)=29.630 temperature=2.037 | | Etotal =31.798 grad(E)=0.274 E(BOND)=35.762 E(ANGL)=26.341 | | E(DIHE)=8.211 E(IMPR)=9.232 E(VDW )=31.689 E(ELEC)=41.115 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 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)=-7188.263 E(kin)=4753.853 temperature=326.810 | | Etotal =-11942.116 grad(E)=28.103 E(BOND)=1674.455 E(ANGL)=1395.276 | | E(DIHE)=2248.952 E(IMPR)=271.866 E(VDW )=852.619 E(ELEC)=-18426.397 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=34.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.010 E(kin)=38.477 temperature=2.645 | | Etotal =111.446 grad(E)=0.302 E(BOND)=35.994 E(ANGL)=39.792 | | E(DIHE)=7.404 E(IMPR)=23.137 E(VDW )=55.897 E(ELEC)=99.654 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7286.234 E(kin)=4749.849 temperature=326.535 | | Etotal =-12036.082 grad(E)=27.942 E(BOND)=1624.907 E(ANGL)=1403.663 | | E(DIHE)=2245.799 E(IMPR)=259.393 E(VDW )=830.936 E(ELEC)=-18443.550 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=36.690 | | E(COUP)=0.000 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)=-7326.487 E(kin)=4728.905 temperature=325.095 | | Etotal =-12055.392 grad(E)=27.859 E(BOND)=1651.414 E(ANGL)=1374.462 | | E(DIHE)=2241.191 E(IMPR)=261.639 E(VDW )=845.155 E(ELEC)=-18466.840 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=30.223 | | E(COUP)=0.000 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)=26.577 E(kin)=36.084 temperature=2.481 | | Etotal =42.140 grad(E)=0.294 E(BOND)=29.229 E(ANGL)=26.238 | | E(DIHE)=3.582 E(IMPR)=10.402 E(VDW )=40.511 E(ELEC)=29.449 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 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)=-7234.338 E(kin)=4745.537 temperature=326.238 | | Etotal =-11979.875 grad(E)=28.022 E(BOND)=1666.775 E(ANGL)=1388.338 | | E(DIHE)=2246.365 E(IMPR)=268.457 E(VDW )=850.131 E(ELEC)=-18439.878 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=32.756 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.576 E(kin)=39.488 temperature=2.715 | | Etotal =108.275 grad(E)=0.321 E(BOND)=35.588 E(ANGL)=37.166 | | E(DIHE)=7.363 E(IMPR)=20.401 E(VDW )=51.404 E(ELEC)=85.283 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=5.834 | | 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 608847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7444.687 E(kin)=4697.525 temperature=322.937 | | Etotal =-12142.212 grad(E)=27.442 E(BOND)=1617.119 E(ANGL)=1326.024 | | E(DIHE)=2236.193 E(IMPR)=299.343 E(VDW )=856.234 E(ELEC)=-18518.598 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 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)=-7386.759 E(kin)=4744.850 temperature=326.191 | | Etotal =-12131.608 grad(E)=27.749 E(BOND)=1644.507 E(ANGL)=1349.711 | | E(DIHE)=2249.322 E(IMPR)=269.031 E(VDW )=816.097 E(ELEC)=-18502.621 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=35.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.223 E(kin)=30.716 temperature=2.112 | | Etotal =58.249 grad(E)=0.218 E(BOND)=32.563 E(ANGL)=26.287 | | E(DIHE)=5.543 E(IMPR)=12.910 E(VDW )=17.966 E(ELEC)=38.054 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.849 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7272.443 E(kin)=4745.365 temperature=326.226 | | Etotal =-12017.808 grad(E)=27.953 E(BOND)=1661.208 E(ANGL)=1378.681 | | E(DIHE)=2247.104 E(IMPR)=268.600 E(VDW )=841.622 E(ELEC)=-18455.564 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=33.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.059 E(kin)=37.489 temperature=2.577 | | Etotal =118.143 grad(E)=0.321 E(BOND)=36.165 E(ANGL)=38.581 | | E(DIHE)=7.069 E(IMPR)=18.812 E(VDW )=47.746 E(ELEC)=80.963 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=5.427 | | 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.00092 -0.00788 -0.00444 ang. mom. [amu A/ps] : 225665.51021-138747.95756 -49634.43071 kin. ener. [Kcal/mol] : 0.02407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-7587.946 E(kin)=4424.739 temperature=304.184 | | Etotal =-12012.684 grad(E)=27.572 E(BOND)=1590.309 E(ANGL)=1365.620 | | E(DIHE)=2236.193 E(IMPR)=416.084 E(VDW )=856.234 E(ELEC)=-18518.598 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=36.091 | | E(COUP)=0.000 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 610820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8108.064 E(kin)=4401.366 temperature=302.578 | | Etotal =-12509.430 grad(E)=26.476 E(BOND)=1540.025 E(ANGL)=1256.661 | | E(DIHE)=2253.095 E(IMPR)=257.866 E(VDW )=832.486 E(ELEC)=-18693.839 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=36.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7924.908 E(kin)=4426.830 temperature=304.328 | | Etotal =-12351.738 grad(E)=26.914 E(BOND)=1581.539 E(ANGL)=1279.522 | | E(DIHE)=2253.274 E(IMPR)=275.729 E(VDW )=827.790 E(ELEC)=-18609.845 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=34.098 | | E(COUP)=0.000 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)=157.133 E(kin)=39.599 temperature=2.722 | | Etotal =126.235 grad(E)=0.282 E(BOND)=27.915 E(ANGL)=33.987 | | E(DIHE)=5.463 E(IMPR)=31.071 E(VDW )=14.316 E(ELEC)=52.586 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=3.392 | | E(COUP)=0.000 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 610965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8195.067 E(kin)=4412.933 temperature=303.373 | | Etotal =-12608.000 grad(E)=26.109 E(BOND)=1538.194 E(ANGL)=1227.794 | | E(DIHE)=2254.872 E(IMPR)=246.182 E(VDW )=936.443 E(ELEC)=-18845.783 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=30.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8181.672 E(kin)=4374.172 temperature=300.708 | | Etotal =-12555.844 grad(E)=26.523 E(BOND)=1559.290 E(ANGL)=1264.506 | | E(DIHE)=2247.188 E(IMPR)=256.944 E(VDW )=868.643 E(ELEC)=-18793.380 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=33.999 | | E(COUP)=0.000 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)=30.075 E(kin)=26.554 temperature=1.825 | | Etotal =30.143 grad(E)=0.170 E(BOND)=25.312 E(ANGL)=18.552 | | E(DIHE)=4.812 E(IMPR)=10.917 E(VDW )=23.657 E(ELEC)=25.020 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.733 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8053.290 E(kin)=4400.501 temperature=302.518 | | Etotal =-12453.791 grad(E)=26.718 E(BOND)=1570.414 E(ANGL)=1272.014 | | E(DIHE)=2250.231 E(IMPR)=266.336 E(VDW )=848.217 E(ELEC)=-18701.612 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=34.048 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.113 E(kin)=42.776 temperature=2.941 | | Etotal =137.247 grad(E)=0.304 E(BOND)=28.874 E(ANGL)=28.390 | | E(DIHE)=5.980 E(IMPR)=25.110 E(VDW )=28.276 E(ELEC)=100.583 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=3.567 | | 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 612211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8247.055 E(kin)=4345.428 temperature=298.732 | | Etotal =-12592.483 grad(E)=26.938 E(BOND)=1583.215 E(ANGL)=1271.802 | | E(DIHE)=2237.374 E(IMPR)=257.043 E(VDW )=893.469 E(ELEC)=-18875.349 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=32.940 | | E(COUP)=0.000 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)=-8214.541 E(kin)=4371.107 temperature=300.497 | | Etotal =-12585.647 grad(E)=26.482 E(BOND)=1568.275 E(ANGL)=1240.840 | | E(DIHE)=2254.075 E(IMPR)=252.141 E(VDW )=909.371 E(ELEC)=-18850.751 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=34.205 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.140 E(kin)=30.803 temperature=2.118 | | Etotal =37.638 grad(E)=0.322 E(BOND)=19.793 E(ANGL)=28.689 | | E(DIHE)=7.063 E(IMPR)=8.652 E(VDW )=18.533 E(ELEC)=16.149 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.484 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8107.041 E(kin)=4390.703 temperature=301.845 | | Etotal =-12497.743 grad(E)=26.640 E(BOND)=1569.701 E(ANGL)=1261.623 | | E(DIHE)=2251.512 E(IMPR)=261.605 E(VDW )=868.601 E(ELEC)=-18751.325 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=34.101 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.397 E(kin)=41.571 temperature=2.858 | | Etotal =129.975 grad(E)=0.329 E(BOND)=26.219 E(ANGL)=32.057 | | E(DIHE)=6.615 E(IMPR)=22.138 E(VDW )=38.452 E(ELEC)=108.509 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 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 614190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8275.361 E(kin)=4388.224 temperature=301.674 | | Etotal =-12663.585 grad(E)=26.343 E(BOND)=1545.768 E(ANGL)=1250.003 | | E(DIHE)=2246.937 E(IMPR)=234.101 E(VDW )=1044.025 E(ELEC)=-19021.772 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=30.017 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8273.576 E(kin)=4367.017 temperature=300.216 | | Etotal =-12640.594 grad(E)=26.364 E(BOND)=1553.827 E(ANGL)=1250.231 | | E(DIHE)=2246.945 E(IMPR)=249.869 E(VDW )=943.934 E(ELEC)=-18927.010 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=34.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.031 E(kin)=26.864 temperature=1.847 | | Etotal =27.642 grad(E)=0.248 E(BOND)=23.776 E(ANGL)=24.010 | | E(DIHE)=5.818 E(IMPR)=7.757 E(VDW )=74.083 E(ELEC)=73.629 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 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)=-8148.674 E(kin)=4384.781 temperature=301.437 | | Etotal =-12533.456 grad(E)=26.571 E(BOND)=1565.733 E(ANGL)=1258.775 | | E(DIHE)=2250.371 E(IMPR)=258.671 E(VDW )=887.434 E(ELEC)=-18795.246 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=34.246 | | 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)=155.840 E(kin)=39.771 temperature=2.734 | | Etotal =129.180 grad(E)=0.333 E(BOND)=26.536 E(ANGL)=30.646 | | E(DIHE)=6.722 E(IMPR)=20.209 E(VDW )=59.541 E(ELEC)=126.385 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=3.766 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.02730 0.03243 0.05126 ang. mom. [amu A/ps] : 50470.86911 -28685.00170 -48550.35176 kin. ener. [Kcal/mol] : 1.29012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-8621.518 E(kin)=3959.935 temperature=272.231 | | Etotal =-12581.453 grad(E)=26.490 E(BOND)=1520.363 E(ANGL)=1289.797 | | E(DIHE)=2246.937 E(IMPR)=301.843 E(VDW )=1044.025 E(ELEC)=-19021.772 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=30.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8881.102 E(kin)=4002.523 temperature=275.159 | | Etotal =-12883.626 grad(E)=25.933 E(BOND)=1536.368 E(ANGL)=1207.882 | | E(DIHE)=2250.000 E(IMPR)=234.629 E(VDW )=892.034 E(ELEC)=-19046.397 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=35.532 | | E(COUP)=0.000 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)=-8785.387 E(kin)=4032.716 temperature=277.234 | | Etotal =-12818.102 grad(E)=26.022 E(BOND)=1517.498 E(ANGL)=1193.004 | | E(DIHE)=2246.706 E(IMPR)=247.970 E(VDW )=917.004 E(ELEC)=-18984.106 | | E(HARM)=0.000 E(CDIH)=6.442 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.452 E(kin)=46.020 temperature=3.164 | | Etotal =85.651 grad(E)=0.227 E(BOND)=32.551 E(ANGL)=19.582 | | E(DIHE)=7.678 E(IMPR)=17.663 E(VDW )=51.545 E(ELEC)=45.097 | | E(HARM)=0.000 E(CDIH)=1.571 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 | ------------------------------------------------------------------------------- NBONDS: found 616233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9069.700 E(kin)=3974.907 temperature=273.260 | | Etotal =-13044.607 grad(E)=25.575 E(BOND)=1494.428 E(ANGL)=1201.630 | | E(DIHE)=2262.478 E(IMPR)=216.132 E(VDW )=1013.107 E(ELEC)=-19275.685 | | E(HARM)=0.000 E(CDIH)=5.890 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8989.727 E(kin)=4022.808 temperature=276.553 | | Etotal =-13012.535 grad(E)=25.679 E(BOND)=1495.213 E(ANGL)=1173.283 | | E(DIHE)=2256.617 E(IMPR)=239.974 E(VDW )=976.110 E(ELEC)=-19194.007 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=33.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.947 E(kin)=25.943 temperature=1.784 | | Etotal =55.401 grad(E)=0.174 E(BOND)=29.010 E(ANGL)=17.175 | | E(DIHE)=7.552 E(IMPR)=8.629 E(VDW )=58.985 E(ELEC)=97.846 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=3.279 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8887.557 E(kin)=4027.762 temperature=276.894 | | Etotal =-12915.319 grad(E)=25.850 E(BOND)=1506.355 E(ANGL)=1183.143 | | E(DIHE)=2251.662 E(IMPR)=243.972 E(VDW )=946.557 E(ELEC)=-19089.057 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=35.372 | | E(COUP)=0.000 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)=127.670 E(kin)=37.683 temperature=2.591 | | Etotal =121.053 grad(E)=0.266 E(BOND)=32.783 E(ANGL)=20.891 | | E(DIHE)=9.086 E(IMPR)=14.464 E(VDW )=62.781 E(ELEC)=129.685 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.383 | | 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 617037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9112.178 E(kin)=3973.585 temperature=273.169 | | Etotal =-13085.763 grad(E)=25.774 E(BOND)=1509.057 E(ANGL)=1165.702 | | E(DIHE)=2249.390 E(IMPR)=236.522 E(VDW )=990.342 E(ELEC)=-19284.169 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=42.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9086.137 E(kin)=4005.640 temperature=275.373 | | Etotal =-13091.777 grad(E)=25.549 E(BOND)=1489.134 E(ANGL)=1173.017 | | E(DIHE)=2240.880 E(IMPR)=232.550 E(VDW )=970.234 E(ELEC)=-19245.278 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=40.915 | | E(COUP)=0.000 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)=24.905 E(kin)=25.670 temperature=1.765 | | Etotal =34.324 grad(E)=0.150 E(BOND)=30.978 E(ANGL)=18.853 | | E(DIHE)=9.173 E(IMPR)=9.813 E(VDW )=18.868 E(ELEC)=27.429 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8953.750 E(kin)=4020.388 temperature=276.387 | | Etotal =-12974.138 grad(E)=25.750 E(BOND)=1500.615 E(ANGL)=1179.768 | | E(DIHE)=2248.068 E(IMPR)=240.165 E(VDW )=954.449 E(ELEC)=-19141.130 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=37.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.841 E(kin)=35.708 temperature=2.455 | | Etotal =130.695 grad(E)=0.274 E(BOND)=33.200 E(ANGL)=20.790 | | E(DIHE)=10.436 E(IMPR)=14.162 E(VDW )=53.581 E(ELEC)=129.947 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9130.382 E(kin)=4029.413 temperature=277.007 | | Etotal =-13159.795 grad(E)=25.478 E(BOND)=1478.283 E(ANGL)=1172.068 | | E(DIHE)=2249.090 E(IMPR)=237.990 E(VDW )=1021.241 E(ELEC)=-19357.287 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=34.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9119.051 E(kin)=4003.699 temperature=275.239 | | Etotal =-13122.750 grad(E)=25.525 E(BOND)=1481.384 E(ANGL)=1168.536 | | E(DIHE)=2249.025 E(IMPR)=231.539 E(VDW )=986.871 E(ELEC)=-19279.677 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=34.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.403 E(kin)=28.569 temperature=1.964 | | Etotal =28.250 grad(E)=0.139 E(BOND)=30.206 E(ANGL)=19.826 | | E(DIHE)=5.179 E(IMPR)=12.057 E(VDW )=18.604 E(ELEC)=40.606 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=4.396 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8995.075 E(kin)=4016.216 temperature=276.100 | | Etotal =-13011.291 grad(E)=25.694 E(BOND)=1495.807 E(ANGL)=1176.960 | | E(DIHE)=2248.307 E(IMPR)=238.008 E(VDW )=962.555 E(ELEC)=-19175.767 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=36.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.519 E(kin)=34.822 temperature=2.394 | | Etotal =130.964 grad(E)=0.265 E(BOND)=33.528 E(ANGL)=21.121 | | E(DIHE)=9.411 E(IMPR)=14.167 E(VDW )=49.364 E(ELEC)=129.136 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=4.735 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01130 -0.03224 0.04164 ang. mom. [amu A/ps] : -13054.35808 -4522.19079 -24181.47192 kin. ener. [Kcal/mol] : 0.84574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-9402.877 E(kin)=3668.861 temperature=252.221 | | Etotal =-13071.738 grad(E)=25.714 E(BOND)=1456.888 E(ANGL)=1209.522 | | E(DIHE)=2249.090 E(IMPR)=309.987 E(VDW )=1021.241 E(ELEC)=-19357.287 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=34.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9879.176 E(kin)=3615.617 temperature=248.560 | | Etotal =-13494.793 grad(E)=24.975 E(BOND)=1477.562 E(ANGL)=1099.521 | | E(DIHE)=2246.803 E(IMPR)=232.093 E(VDW )=1041.561 E(ELEC)=-19638.430 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=38.249 | | E(COUP)=0.000 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)=-9692.194 E(kin)=3694.023 temperature=253.950 | | Etotal =-13386.217 grad(E)=24.894 E(BOND)=1433.940 E(ANGL)=1115.434 | | E(DIHE)=2247.883 E(IMPR)=229.406 E(VDW )=996.451 E(ELEC)=-19451.286 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=36.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.763 E(kin)=41.944 temperature=2.884 | | Etotal =112.971 grad(E)=0.340 E(BOND)=36.184 E(ANGL)=30.209 | | E(DIHE)=4.984 E(IMPR)=17.361 E(VDW )=17.606 E(ELEC)=80.543 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 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 621454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10008.260 E(kin)=3660.245 temperature=251.628 | | Etotal =-13668.505 grad(E)=24.570 E(BOND)=1418.064 E(ANGL)=1095.119 | | E(DIHE)=2251.074 E(IMPR)=220.124 E(VDW )=1022.570 E(ELEC)=-19715.895 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=37.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9940.911 E(kin)=3652.979 temperature=251.129 | | Etotal =-13593.890 grad(E)=24.525 E(BOND)=1417.739 E(ANGL)=1085.444 | | E(DIHE)=2240.701 E(IMPR)=227.162 E(VDW )=1081.477 E(ELEC)=-19689.655 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=36.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.583 E(kin)=22.859 temperature=1.572 | | Etotal =39.512 grad(E)=0.166 E(BOND)=26.432 E(ANGL)=16.436 | | E(DIHE)=5.943 E(IMPR)=10.707 E(VDW )=29.404 E(ELEC)=37.234 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 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)=-9816.553 E(kin)=3673.501 temperature=252.540 | | Etotal =-13490.054 grad(E)=24.709 E(BOND)=1425.839 E(ANGL)=1100.439 | | E(DIHE)=2244.292 E(IMPR)=228.284 E(VDW )=1038.964 E(ELEC)=-19570.470 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=36.183 | | E(COUP)=0.000 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)=157.406 E(kin)=39.523 temperature=2.717 | | Etotal =133.955 grad(E)=0.325 E(BOND)=32.704 E(ANGL)=28.570 | | E(DIHE)=6.555 E(IMPR)=14.467 E(VDW )=48.935 E(ELEC)=134.691 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=5.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10062.998 E(kin)=3643.080 temperature=250.448 | | Etotal =-13706.078 grad(E)=24.343 E(BOND)=1412.669 E(ANGL)=1048.165 | | E(DIHE)=2244.651 E(IMPR)=211.765 E(VDW )=1073.673 E(ELEC)=-19737.937 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=36.878 | | 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)=-10049.587 E(kin)=3643.081 temperature=250.448 | | Etotal =-13692.667 grad(E)=24.336 E(BOND)=1396.415 E(ANGL)=1050.564 | | E(DIHE)=2248.933 E(IMPR)=216.776 E(VDW )=1074.099 E(ELEC)=-19720.556 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=34.826 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.484 E(kin)=22.869 temperature=1.572 | | Etotal =22.065 grad(E)=0.187 E(BOND)=23.518 E(ANGL)=17.773 | | E(DIHE)=3.580 E(IMPR)=7.350 E(VDW )=31.162 E(ELEC)=26.658 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=4.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9894.231 E(kin)=3663.361 temperature=251.842 | | Etotal =-13557.592 grad(E)=24.585 E(BOND)=1416.031 E(ANGL)=1083.814 | | E(DIHE)=2245.839 E(IMPR)=224.448 E(VDW )=1050.676 E(ELEC)=-19620.499 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=35.731 | | E(COUP)=0.000 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)=169.226 E(kin)=37.701 temperature=2.592 | | Etotal =145.765 grad(E)=0.336 E(BOND)=33.012 E(ANGL)=34.673 | | E(DIHE)=6.141 E(IMPR)=13.673 E(VDW )=46.845 E(ELEC)=131.670 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=5.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10106.483 E(kin)=3660.473 temperature=251.644 | | Etotal =-13766.956 grad(E)=23.966 E(BOND)=1388.840 E(ANGL)=1055.856 | | E(DIHE)=2245.731 E(IMPR)=218.857 E(VDW )=1129.970 E(ELEC)=-19845.025 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=35.636 | | E(COUP)=0.000 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)=-10093.197 E(kin)=3641.330 temperature=250.328 | | Etotal =-13734.527 grad(E)=24.274 E(BOND)=1401.153 E(ANGL)=1051.133 | | E(DIHE)=2241.594 E(IMPR)=219.059 E(VDW )=1097.718 E(ELEC)=-19786.805 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=34.389 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.410 E(kin)=17.455 temperature=1.200 | | Etotal =19.197 grad(E)=0.125 E(BOND)=22.816 E(ANGL)=15.566 | | E(DIHE)=4.936 E(IMPR)=9.648 E(VDW )=36.063 E(ELEC)=53.162 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=3.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9943.972 E(kin)=3657.853 temperature=251.464 | | Etotal =-13601.825 grad(E)=24.507 E(BOND)=1412.312 E(ANGL)=1075.644 | | E(DIHE)=2244.778 E(IMPR)=223.101 E(VDW )=1062.437 E(ELEC)=-19662.075 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=35.395 | | E(COUP)=0.000 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)=170.134 E(kin)=35.117 temperature=2.414 | | Etotal =147.979 grad(E)=0.327 E(BOND)=31.448 E(ANGL)=34.095 | | E(DIHE)=6.144 E(IMPR)=12.998 E(VDW )=48.846 E(ELEC)=137.459 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=4.891 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.01487 -0.00365 -0.01895 ang. mom. [amu A/ps] : -99024.57999 -13630.08413 25187.03906 kin. ener. [Kcal/mol] : 0.17307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-10386.700 E(kin)=3301.491 temperature=226.965 | | Etotal =-13688.191 grad(E)=24.396 E(BOND)=1368.429 E(ANGL)=1091.483 | | E(DIHE)=2245.731 E(IMPR)=282.407 E(VDW )=1129.970 E(ELEC)=-19845.025 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=35.636 | | E(COUP)=0.000 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 625136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10758.723 E(kin)=3266.091 temperature=224.532 | | Etotal =-14024.814 grad(E)=23.384 E(BOND)=1393.090 E(ANGL)=975.389 | | E(DIHE)=2253.793 E(IMPR)=214.369 E(VDW )=1099.477 E(ELEC)=-19995.962 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=29.502 | | 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)=-10624.208 E(kin)=3317.477 temperature=228.064 | | Etotal =-13941.685 grad(E)=23.651 E(BOND)=1355.073 E(ANGL)=992.917 | | E(DIHE)=2246.279 E(IMPR)=224.207 E(VDW )=1141.699 E(ELEC)=-19940.910 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=33.144 | | E(COUP)=0.000 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)=110.708 E(kin)=35.430 temperature=2.436 | | Etotal =92.107 grad(E)=0.355 E(BOND)=28.867 E(ANGL)=22.946 | | E(DIHE)=6.043 E(IMPR)=13.916 E(VDW )=29.769 E(ELEC)=67.789 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10883.285 E(kin)=3288.969 temperature=226.104 | | Etotal =-14172.255 grad(E)=22.865 E(BOND)=1349.321 E(ANGL)=936.142 | | E(DIHE)=2241.341 E(IMPR)=220.506 E(VDW )=1150.274 E(ELEC)=-20114.084 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=40.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10798.054 E(kin)=3288.147 temperature=226.048 | | Etotal =-14086.201 grad(E)=23.368 E(BOND)=1336.701 E(ANGL)=968.514 | | E(DIHE)=2248.422 E(IMPR)=213.213 E(VDW )=1151.499 E(ELEC)=-20043.001 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=33.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.917 E(kin)=24.638 temperature=1.694 | | Etotal =55.989 grad(E)=0.323 E(BOND)=24.970 E(ANGL)=21.792 | | E(DIHE)=8.885 E(IMPR)=6.551 E(VDW )=31.337 E(ELEC)=67.019 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=4.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10711.131 E(kin)=3302.812 temperature=227.056 | | Etotal =-14013.943 grad(E)=23.510 E(BOND)=1345.887 E(ANGL)=980.715 | | E(DIHE)=2247.350 E(IMPR)=218.710 E(VDW )=1146.599 E(ELEC)=-19991.955 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=33.320 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.029 E(kin)=33.856 temperature=2.327 | | Etotal =105.026 grad(E)=0.368 E(BOND)=28.509 E(ANGL)=25.487 | | E(DIHE)=7.673 E(IMPR)=12.186 E(VDW )=30.953 E(ELEC)=84.552 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 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 625299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10862.189 E(kin)=3306.105 temperature=227.283 | | Etotal =-14168.295 grad(E)=22.987 E(BOND)=1354.712 E(ANGL)=927.527 | | E(DIHE)=2271.933 E(IMPR)=195.744 E(VDW )=1156.176 E(ELEC)=-20120.524 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=40.915 | | E(COUP)=0.000 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)=-10861.633 E(kin)=3270.953 temperature=224.866 | | Etotal =-14132.586 grad(E)=23.270 E(BOND)=1330.515 E(ANGL)=955.663 | | E(DIHE)=2254.174 E(IMPR)=202.807 E(VDW )=1156.126 E(ELEC)=-20074.251 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=35.877 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.374 E(kin)=25.926 temperature=1.782 | | Etotal =29.516 grad(E)=0.325 E(BOND)=25.012 E(ANGL)=22.870 | | E(DIHE)=8.187 E(IMPR)=8.860 E(VDW )=12.311 E(ELEC)=23.004 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=5.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10761.299 E(kin)=3292.192 temperature=226.326 | | Etotal =-14053.491 grad(E)=23.430 E(BOND)=1340.763 E(ANGL)=972.364 | | E(DIHE)=2249.625 E(IMPR)=213.409 E(VDW )=1149.775 E(ELEC)=-20019.387 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=34.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.974 E(kin)=34.839 temperature=2.395 | | Etotal =103.789 grad(E)=0.372 E(BOND)=28.335 E(ANGL)=27.329 | | E(DIHE)=8.482 E(IMPR)=13.467 E(VDW )=26.635 E(ELEC)=80.296 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=4.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10948.116 E(kin)=3253.174 temperature=223.644 | | Etotal =-14201.290 grad(E)=23.152 E(BOND)=1365.957 E(ANGL)=970.587 | | E(DIHE)=2231.883 E(IMPR)=197.969 E(VDW )=1189.871 E(ELEC)=-20193.875 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=33.897 | | E(COUP)=0.000 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)=-10914.771 E(kin)=3282.901 temperature=225.687 | | Etotal =-14197.672 grad(E)=23.146 E(BOND)=1327.828 E(ANGL)=957.704 | | E(DIHE)=2248.473 E(IMPR)=200.932 E(VDW )=1172.625 E(ELEC)=-20145.322 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=34.988 | | E(COUP)=0.000 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)=23.485 E(kin)=21.444 temperature=1.474 | | Etotal =27.906 grad(E)=0.271 E(BOND)=21.531 E(ANGL)=20.064 | | E(DIHE)=10.983 E(IMPR)=6.508 E(VDW )=9.422 E(ELEC)=25.108 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=2.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10799.667 E(kin)=3289.870 temperature=226.166 | | Etotal =-14089.536 grad(E)=23.359 E(BOND)=1337.529 E(ANGL)=968.699 | | E(DIHE)=2249.337 E(IMPR)=210.290 E(VDW )=1155.487 E(ELEC)=-20050.871 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=34.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.349 E(kin)=32.272 temperature=2.219 | | Etotal =110.325 grad(E)=0.370 E(BOND)=27.376 E(ANGL)=26.478 | | E(DIHE)=9.185 E(IMPR)=13.259 E(VDW )=25.537 E(ELEC)=89.257 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=4.355 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.01016 0.00153 0.01263 ang. mom. [amu A/ps] : 135410.55701-129956.79012 -12399.66445 kin. ener. [Kcal/mol] : 0.07732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-11266.682 E(kin)=2908.206 temperature=199.928 | | Etotal =-14174.888 grad(E)=23.245 E(BOND)=1346.849 E(ANGL)=1002.166 | | E(DIHE)=2231.883 E(IMPR)=211.901 E(VDW )=1189.871 E(ELEC)=-20193.875 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=33.897 | | E(COUP)=0.000 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 629156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11637.857 E(kin)=2949.605 temperature=202.774 | | Etotal =-14587.462 grad(E)=22.105 E(BOND)=1287.362 E(ANGL)=860.457 | | E(DIHE)=2241.118 E(IMPR)=186.758 E(VDW )=1174.044 E(ELEC)=-20377.077 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=34.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11500.823 E(kin)=2955.344 temperature=203.169 | | Etotal =-14456.167 grad(E)=22.469 E(BOND)=1288.771 E(ANGL)=910.185 | | E(DIHE)=2241.210 E(IMPR)=189.541 E(VDW )=1135.678 E(ELEC)=-20258.629 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 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)=107.402 E(kin)=34.814 temperature=2.393 | | Etotal =88.553 grad(E)=0.217 E(BOND)=21.095 E(ANGL)=30.655 | | E(DIHE)=4.655 E(IMPR)=7.091 E(VDW )=34.160 E(ELEC)=72.204 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11732.533 E(kin)=2907.229 temperature=199.861 | | Etotal =-14639.762 grad(E)=21.909 E(BOND)=1265.872 E(ANGL)=857.709 | | E(DIHE)=2227.876 E(IMPR)=196.686 E(VDW )=1204.107 E(ELEC)=-20440.404 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=44.579 | | E(COUP)=0.000 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)=-11707.740 E(kin)=2919.228 temperature=200.686 | | Etotal =-14626.968 grad(E)=22.076 E(BOND)=1262.536 E(ANGL)=878.365 | | E(DIHE)=2238.383 E(IMPR)=193.281 E(VDW )=1194.992 E(ELEC)=-20435.362 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=36.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.575 E(kin)=17.754 temperature=1.221 | | Etotal =29.572 grad(E)=0.144 E(BOND)=23.455 E(ANGL)=15.077 | | E(DIHE)=5.308 E(IMPR)=8.337 E(VDW )=22.618 E(ELEC)=45.109 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 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)=-11604.281 E(kin)=2937.286 temperature=201.928 | | Etotal =-14541.568 grad(E)=22.273 E(BOND)=1275.653 E(ANGL)=894.275 | | E(DIHE)=2239.797 E(IMPR)=191.411 E(VDW )=1165.335 E(ELEC)=-20346.996 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=34.070 | | E(COUP)=0.000 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)=130.391 E(kin)=33.011 temperature=2.269 | | Etotal =107.941 grad(E)=0.269 E(BOND)=25.878 E(ANGL)=28.925 | | E(DIHE)=5.188 E(IMPR)=7.962 E(VDW )=41.459 E(ELEC)=106.924 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 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 630677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11798.660 E(kin)=2930.330 temperature=201.449 | | Etotal =-14728.990 grad(E)=22.014 E(BOND)=1282.747 E(ANGL)=869.701 | | E(DIHE)=2244.484 E(IMPR)=181.868 E(VDW )=1228.180 E(ELEC)=-20572.554 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=31.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11766.532 E(kin)=2918.755 temperature=200.654 | | Etotal =-14685.288 grad(E)=21.978 E(BOND)=1255.095 E(ANGL)=883.563 | | E(DIHE)=2231.225 E(IMPR)=181.321 E(VDW )=1196.490 E(ELEC)=-20472.824 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=34.158 | | E(COUP)=0.000 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)=16.370 E(kin)=18.674 temperature=1.284 | | Etotal =23.405 grad(E)=0.185 E(BOND)=24.226 E(ANGL)=14.699 | | E(DIHE)=5.862 E(IMPR)=6.234 E(VDW )=18.701 E(ELEC)=42.753 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=3.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11658.365 E(kin)=2931.109 temperature=201.503 | | Etotal =-14589.474 grad(E)=22.175 E(BOND)=1268.800 E(ANGL)=890.705 | | E(DIHE)=2236.939 E(IMPR)=188.048 E(VDW )=1175.720 E(ELEC)=-20388.939 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=34.099 | | E(COUP)=0.000 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)=131.431 E(kin)=30.315 temperature=2.084 | | Etotal =111.983 grad(E)=0.281 E(BOND)=27.129 E(ANGL)=25.599 | | E(DIHE)=6.762 E(IMPR)=8.822 E(VDW )=38.447 E(ELEC)=108.395 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=4.238 | | 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 632501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11800.964 E(kin)=2910.617 temperature=200.094 | | Etotal =-14711.581 grad(E)=22.126 E(BOND)=1276.077 E(ANGL)=873.167 | | E(DIHE)=2243.285 E(IMPR)=207.209 E(VDW )=1295.030 E(ELEC)=-20637.091 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=27.584 | | E(COUP)=0.000 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)=-11803.946 E(kin)=2909.083 temperature=199.989 | | Etotal =-14713.029 grad(E)=21.909 E(BOND)=1262.776 E(ANGL)=876.905 | | E(DIHE)=2243.578 E(IMPR)=191.457 E(VDW )=1262.083 E(ELEC)=-20588.509 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=32.925 | | E(COUP)=0.000 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)=10.540 E(kin)=14.810 temperature=1.018 | | Etotal =17.251 grad(E)=0.139 E(BOND)=16.912 E(ANGL)=19.072 | | E(DIHE)=2.860 E(IMPR)=8.361 E(VDW )=26.708 E(ELEC)=35.676 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 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)=-11694.760 E(kin)=2925.603 temperature=201.124 | | Etotal =-14620.363 grad(E)=22.108 E(BOND)=1267.294 E(ANGL)=887.255 | | E(DIHE)=2238.599 E(IMPR)=188.900 E(VDW )=1197.311 E(ELEC)=-20438.831 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=33.805 | | E(COUP)=0.000 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)=130.219 E(kin)=28.897 temperature=1.987 | | Etotal =111.094 grad(E)=0.278 E(BOND)=25.106 E(ANGL)=24.862 | | E(DIHE)=6.678 E(IMPR)=8.834 E(VDW )=51.821 E(ELEC)=128.834 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.00868 0.01834 -0.01704 ang. mom. [amu A/ps] :-161170.22111 201360.91196 82110.87609 kin. ener. [Kcal/mol] : 0.20470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-12220.921 E(kin)=2469.212 temperature=169.749 | | Etotal =-14690.132 grad(E)=22.204 E(BOND)=1259.049 E(ANGL)=904.190 | | E(DIHE)=2243.285 E(IMPR)=214.663 E(VDW )=1295.030 E(ELEC)=-20637.091 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=27.584 | | E(COUP)=0.000 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 634684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12534.604 E(kin)=2587.768 temperature=177.899 | | Etotal =-15122.372 grad(E)=20.786 E(BOND)=1200.325 E(ANGL)=817.684 | | E(DIHE)=2226.343 E(IMPR)=178.021 E(VDW )=1260.853 E(ELEC)=-20844.060 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=31.399 | | E(COUP)=0.000 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)=-12386.475 E(kin)=2585.949 temperature=177.774 | | Etotal =-14972.424 grad(E)=21.234 E(BOND)=1207.748 E(ANGL)=838.674 | | E(DIHE)=2236.937 E(IMPR)=190.549 E(VDW )=1262.447 E(ELEC)=-20747.843 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=33.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.523 E(kin)=27.927 temperature=1.920 | | Etotal =96.418 grad(E)=0.339 E(BOND)=26.170 E(ANGL)=18.944 | | E(DIHE)=7.256 E(IMPR)=10.634 E(VDW )=17.318 E(ELEC)=57.276 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12643.022 E(kin)=2551.624 temperature=175.415 | | Etotal =-15194.646 grad(E)=20.573 E(BOND)=1193.500 E(ANGL)=787.281 | | E(DIHE)=2231.979 E(IMPR)=177.320 E(VDW )=1325.970 E(ELEC)=-20955.130 | | E(HARM)=0.000 E(CDIH)=7.081 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12609.051 E(kin)=2557.741 temperature=175.835 | | Etotal =-15166.792 grad(E)=20.790 E(BOND)=1184.054 E(ANGL)=800.521 | | E(DIHE)=2228.899 E(IMPR)=173.252 E(VDW )=1301.503 E(ELEC)=-20893.864 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=32.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.700 E(kin)=23.476 temperature=1.614 | | Etotal =29.187 grad(E)=0.246 E(BOND)=21.518 E(ANGL)=17.406 | | E(DIHE)=2.610 E(IMPR)=6.497 E(VDW )=17.106 E(ELEC)=32.479 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=3.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12497.763 E(kin)=2571.845 temperature=176.805 | | Etotal =-15069.608 grad(E)=21.012 E(BOND)=1195.901 E(ANGL)=819.598 | | E(DIHE)=2232.918 E(IMPR)=181.901 E(VDW )=1281.975 E(ELEC)=-20820.853 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 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)=132.854 E(kin)=29.402 temperature=2.021 | | Etotal =120.494 grad(E)=0.370 E(BOND)=26.726 E(ANGL)=26.360 | | E(DIHE)=6.774 E(IMPR)=12.347 E(VDW )=26.031 E(ELEC)=86.593 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 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 636730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12653.126 E(kin)=2576.151 temperature=177.101 | | Etotal =-15229.277 grad(E)=20.427 E(BOND)=1161.097 E(ANGL)=785.054 | | E(DIHE)=2233.606 E(IMPR)=174.814 E(VDW )=1285.861 E(ELEC)=-20907.404 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=32.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12666.040 E(kin)=2547.647 temperature=175.141 | | Etotal =-15213.687 grad(E)=20.630 E(BOND)=1178.562 E(ANGL)=796.591 | | E(DIHE)=2239.120 E(IMPR)=172.855 E(VDW )=1282.888 E(ELEC)=-20922.775 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=33.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.474 E(kin)=20.787 temperature=1.429 | | Etotal =22.764 grad(E)=0.153 E(BOND)=20.272 E(ANGL)=14.200 | | E(DIHE)=3.881 E(IMPR)=5.254 E(VDW )=23.232 E(ELEC)=33.886 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=4.024 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12553.855 E(kin)=2563.779 temperature=176.250 | | Etotal =-15117.634 grad(E)=20.885 E(BOND)=1190.121 E(ANGL)=811.929 | | E(DIHE)=2234.985 E(IMPR)=178.886 E(VDW )=1282.279 E(ELEC)=-20854.827 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=33.254 | | E(COUP)=0.000 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)=134.682 E(kin)=29.163 temperature=2.005 | | Etotal =120.270 grad(E)=0.363 E(BOND)=26.077 E(ANGL)=25.457 | | E(DIHE)=6.645 E(IMPR)=11.358 E(VDW )=25.136 E(ELEC)=87.693 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12707.336 E(kin)=2552.051 temperature=175.444 | | Etotal =-15259.388 grad(E)=20.448 E(BOND)=1175.526 E(ANGL)=783.369 | | E(DIHE)=2229.809 E(IMPR)=168.886 E(VDW )=1344.510 E(ELEC)=-20998.494 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=31.917 | | E(COUP)=0.000 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)=-12685.091 E(kin)=2551.652 temperature=175.417 | | Etotal =-15236.743 grad(E)=20.618 E(BOND)=1177.779 E(ANGL)=779.331 | | E(DIHE)=2232.177 E(IMPR)=176.290 E(VDW )=1307.147 E(ELEC)=-20946.424 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=31.995 | | E(COUP)=0.000 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)=17.497 E(kin)=16.495 temperature=1.134 | | Etotal =22.546 grad(E)=0.186 E(BOND)=20.680 E(ANGL)=16.713 | | E(DIHE)=3.138 E(IMPR)=6.781 E(VDW )=19.073 E(ELEC)=28.663 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 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)=-12586.664 E(kin)=2560.747 temperature=176.042 | | Etotal =-15147.412 grad(E)=20.818 E(BOND)=1187.036 E(ANGL)=803.779 | | E(DIHE)=2234.283 E(IMPR)=178.237 E(VDW )=1288.496 E(ELEC)=-20877.727 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=32.940 | | E(COUP)=0.000 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)=130.040 E(kin)=27.082 temperature=1.862 | | Etotal =116.773 grad(E)=0.347 E(BOND)=25.406 E(ANGL)=27.479 | | E(DIHE)=6.088 E(IMPR)=10.465 E(VDW )=26.092 E(ELEC)=86.868 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.01038 0.00582 0.02441 ang. mom. [amu A/ps] : -30820.85405 -12372.42182-137264.33860 kin. ener. [Kcal/mol] : 0.21508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-13015.715 E(kin)=2214.352 temperature=152.229 | | Etotal =-15230.068 grad(E)=20.611 E(BOND)=1167.472 E(ANGL)=812.114 | | E(DIHE)=2229.809 E(IMPR)=177.516 E(VDW )=1344.510 E(ELEC)=-20998.494 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=31.917 | | E(COUP)=0.000 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 639728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13407.614 E(kin)=2214.915 temperature=152.267 | | Etotal =-15622.528 grad(E)=19.183 E(BOND)=1092.935 E(ANGL)=728.131 | | E(DIHE)=2234.016 E(IMPR)=154.404 E(VDW )=1341.352 E(ELEC)=-21210.713 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=32.111 | | E(COUP)=0.000 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)=-13254.038 E(kin)=2229.246 temperature=153.252 | | Etotal =-15483.284 grad(E)=19.796 E(BOND)=1114.752 E(ANGL)=745.520 | | E(DIHE)=2232.211 E(IMPR)=163.310 E(VDW )=1317.360 E(ELEC)=-21092.622 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=30.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.359 E(kin)=23.712 temperature=1.630 | | Etotal =100.059 grad(E)=0.292 E(BOND)=24.235 E(ANGL)=19.179 | | E(DIHE)=2.910 E(IMPR)=6.004 E(VDW )=19.205 E(ELEC)=74.787 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 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 640211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13540.471 E(kin)=2195.529 temperature=150.934 | | Etotal =-15736.000 grad(E)=19.039 E(BOND)=1108.539 E(ANGL)=705.251 | | E(DIHE)=2227.371 E(IMPR)=152.329 E(VDW )=1382.065 E(ELEC)=-21355.863 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=38.985 | | E(COUP)=0.000 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)=-13471.115 E(kin)=2198.194 temperature=151.118 | | Etotal =-15669.308 grad(E)=19.329 E(BOND)=1097.814 E(ANGL)=718.952 | | E(DIHE)=2231.968 E(IMPR)=155.989 E(VDW )=1386.426 E(ELEC)=-21298.084 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=32.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.929 E(kin)=13.854 temperature=0.952 | | Etotal =41.319 grad(E)=0.165 E(BOND)=16.054 E(ANGL)=11.003 | | E(DIHE)=3.247 E(IMPR)=7.171 E(VDW )=19.878 E(ELEC)=53.425 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=3.484 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13362.576 E(kin)=2213.720 temperature=152.185 | | Etotal =-15576.296 grad(E)=19.563 E(BOND)=1106.283 E(ANGL)=732.236 | | E(DIHE)=2232.089 E(IMPR)=159.649 E(VDW )=1351.893 E(ELEC)=-21195.353 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 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)=139.235 E(kin)=24.863 temperature=1.709 | | Etotal =120.460 grad(E)=0.333 E(BOND)=22.232 E(ANGL)=20.516 | | E(DIHE)=3.086 E(IMPR)=7.559 E(VDW )=39.680 E(ELEC)=121.562 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=3.090 | | E(COUP)=0.000 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 641147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13478.317 E(kin)=2179.828 temperature=149.855 | | Etotal =-15658.145 grad(E)=19.238 E(BOND)=1097.038 E(ANGL)=720.074 | | E(DIHE)=2229.711 E(IMPR)=163.633 E(VDW )=1352.665 E(ELEC)=-21258.613 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=33.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13518.511 E(kin)=2173.840 temperature=149.443 | | Etotal =-15692.351 grad(E)=19.224 E(BOND)=1089.118 E(ANGL)=712.876 | | E(DIHE)=2226.973 E(IMPR)=155.325 E(VDW )=1388.593 E(ELEC)=-21302.666 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=32.514 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.363 E(kin)=13.118 temperature=0.902 | | Etotal =26.646 grad(E)=0.092 E(BOND)=15.698 E(ANGL)=14.700 | | E(DIHE)=2.114 E(IMPR)=10.117 E(VDW )=14.595 E(ELEC)=25.737 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=2.082 | | E(COUP)=0.000 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)=-13414.555 E(kin)=2200.427 temperature=151.271 | | Etotal =-15614.981 grad(E)=19.450 E(BOND)=1100.561 E(ANGL)=725.782 | | E(DIHE)=2230.384 E(IMPR)=158.208 E(VDW )=1364.126 E(ELEC)=-21231.124 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 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)=135.941 E(kin)=28.686 temperature=1.972 | | Etotal =113.594 grad(E)=0.320 E(BOND)=21.843 E(ANGL)=20.879 | | E(DIHE)=3.695 E(IMPR)=8.739 E(VDW )=37.683 E(ELEC)=112.390 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 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 643128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13467.566 E(kin)=2167.644 temperature=149.017 | | Etotal =-15635.210 grad(E)=19.557 E(BOND)=1118.951 E(ANGL)=726.260 | | E(DIHE)=2241.154 E(IMPR)=172.512 E(VDW )=1371.220 E(ELEC)=-21302.591 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 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)=-13461.697 E(kin)=2180.766 temperature=149.920 | | Etotal =-15642.463 grad(E)=19.347 E(BOND)=1102.945 E(ANGL)=724.658 | | E(DIHE)=2235.116 E(IMPR)=166.537 E(VDW )=1332.150 E(ELEC)=-21240.879 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=31.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.906 E(kin)=12.603 temperature=0.866 | | Etotal =12.544 grad(E)=0.166 E(BOND)=21.344 E(ANGL)=12.129 | | E(DIHE)=4.826 E(IMPR)=5.746 E(VDW )=16.442 E(ELEC)=28.525 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 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)=-13426.340 E(kin)=2195.511 temperature=150.933 | | Etotal =-15621.852 grad(E)=19.424 E(BOND)=1101.157 E(ANGL)=725.501 | | E(DIHE)=2231.567 E(IMPR)=160.290 E(VDW )=1356.132 E(ELEC)=-21233.563 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=31.778 | | E(COUP)=0.000 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)=119.521 E(kin)=27.007 temperature=1.857 | | Etotal =99.290 grad(E)=0.292 E(BOND)=21.744 E(ANGL)=19.078 | | E(DIHE)=4.501 E(IMPR)=8.862 E(VDW )=36.391 E(ELEC)=98.463 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.737 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.00924 0.01798 -0.00688 ang. mom. [amu A/ps] : -15237.58355 -12440.10982 106960.70301 kin. ener. [Kcal/mol] : 0.13297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-13769.816 E(kin)=1834.164 temperature=126.092 | | Etotal =-15603.979 grad(E)=19.732 E(BOND)=1118.951 E(ANGL)=752.923 | | E(DIHE)=2241.154 E(IMPR)=177.080 E(VDW )=1371.220 E(ELEC)=-21302.591 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 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 644132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14232.542 E(kin)=1848.617 temperature=127.086 | | Etotal =-16081.159 grad(E)=17.801 E(BOND)=1020.230 E(ANGL)=628.717 | | E(DIHE)=2227.673 E(IMPR)=157.714 E(VDW )=1357.684 E(ELEC)=-21510.922 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=30.817 | | E(COUP)=0.000 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)=-14059.243 E(kin)=1874.654 temperature=128.875 | | Etotal =-15933.896 grad(E)=18.272 E(BOND)=1033.476 E(ANGL)=662.109 | | E(DIHE)=2234.478 E(IMPR)=158.304 E(VDW )=1325.654 E(ELEC)=-21383.410 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=30.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.743 E(kin)=34.720 temperature=2.387 | | Etotal =119.102 grad(E)=0.476 E(BOND)=34.399 E(ANGL)=30.544 | | E(DIHE)=3.631 E(IMPR)=6.087 E(VDW )=29.384 E(ELEC)=59.493 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.635 | | 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 643906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14327.697 E(kin)=1824.599 temperature=125.434 | | Etotal =-16152.296 grad(E)=17.558 E(BOND)=1052.442 E(ANGL)=608.047 | | E(DIHE)=2223.002 E(IMPR)=141.690 E(VDW )=1456.675 E(ELEC)=-21673.721 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=34.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14281.383 E(kin)=1829.236 temperature=125.753 | | Etotal =-16110.619 grad(E)=17.754 E(BOND)=1012.399 E(ANGL)=631.193 | | E(DIHE)=2226.972 E(IMPR)=143.094 E(VDW )=1447.525 E(ELEC)=-21609.415 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=32.433 | | 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)=26.572 E(kin)=15.651 temperature=1.076 | | Etotal =30.664 grad(E)=0.222 E(BOND)=27.117 E(ANGL)=17.979 | | E(DIHE)=3.095 E(IMPR)=5.761 E(VDW )=31.292 E(ELEC)=43.653 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=1.260 | | E(COUP)=0.000 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)=-14170.313 E(kin)=1851.945 temperature=127.314 | | Etotal =-16022.258 grad(E)=18.013 E(BOND)=1022.937 E(ANGL)=646.651 | | E(DIHE)=2230.725 E(IMPR)=150.699 E(VDW )=1386.589 E(ELEC)=-21496.413 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=31.273 | | E(COUP)=0.000 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)=150.313 E(kin)=35.226 temperature=2.422 | | Etotal =123.978 grad(E)=0.453 E(BOND)=32.717 E(ANGL)=29.446 | | E(DIHE)=5.047 E(IMPR)=9.642 E(VDW )=68.077 E(ELEC)=124.467 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=1.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14337.367 E(kin)=1833.910 temperature=126.075 | | Etotal =-16171.277 grad(E)=17.421 E(BOND)=1040.124 E(ANGL)=635.047 | | E(DIHE)=2226.144 E(IMPR)=144.838 E(VDW )=1449.627 E(ELEC)=-21704.396 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=30.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14343.275 E(kin)=1819.487 temperature=125.083 | | Etotal =-16162.762 grad(E)=17.605 E(BOND)=1006.766 E(ANGL)=621.643 | | E(DIHE)=2227.346 E(IMPR)=141.010 E(VDW )=1464.186 E(ELEC)=-21663.344 | | E(HARM)=0.000 E(CDIH)=4.970 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)=8.773 E(kin)=14.161 temperature=0.974 | | Etotal =15.580 grad(E)=0.209 E(BOND)=26.194 E(ANGL)=15.145 | | E(DIHE)=2.480 E(IMPR)=4.995 E(VDW )=14.137 E(ELEC)=28.411 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14227.967 E(kin)=1841.126 temperature=126.571 | | Etotal =-16069.093 grad(E)=17.877 E(BOND)=1017.547 E(ANGL)=638.315 | | E(DIHE)=2229.598 E(IMPR)=147.469 E(VDW )=1412.455 E(ELEC)=-21552.056 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=32.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.432 E(kin)=33.589 temperature=2.309 | | Etotal =121.305 grad(E)=0.434 E(BOND)=31.629 E(ANGL)=28.169 | | E(DIHE)=4.644 E(IMPR)=9.547 E(VDW )=67.039 E(ELEC)=129.575 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 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 644433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14342.448 E(kin)=1806.971 temperature=124.223 | | Etotal =-16149.418 grad(E)=17.673 E(BOND)=1052.772 E(ANGL)=646.063 | | E(DIHE)=2224.277 E(IMPR)=140.047 E(VDW )=1450.951 E(ELEC)=-21707.024 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=36.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14336.209 E(kin)=1818.872 temperature=125.041 | | Etotal =-16155.082 grad(E)=17.590 E(BOND)=1003.432 E(ANGL)=632.410 | | E(DIHE)=2223.946 E(IMPR)=144.801 E(VDW )=1449.605 E(ELEC)=-21647.845 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=33.429 | | 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)=8.239 E(kin)=12.181 temperature=0.837 | | Etotal =14.307 grad(E)=0.151 E(BOND)=23.999 E(ANGL)=11.884 | | E(DIHE)=2.405 E(IMPR)=5.987 E(VDW )=4.298 E(ELEC)=25.054 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=3.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14255.028 E(kin)=1835.562 temperature=126.188 | | Etotal =-16090.590 grad(E)=17.805 E(BOND)=1014.018 E(ANGL)=636.839 | | E(DIHE)=2228.185 E(IMPR)=146.802 E(VDW )=1421.742 E(ELEC)=-21576.004 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=32.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.074 E(kin)=31.243 temperature=2.148 | | Etotal =111.686 grad(E)=0.403 E(BOND)=30.523 E(ANGL)=25.238 | | E(DIHE)=4.859 E(IMPR)=8.869 E(VDW )=60.284 E(ELEC)=120.289 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.00764 0.00280 -0.01009 ang. mom. [amu A/ps] : -35465.30632 -20052.40757 -80526.59378 kin. ener. [Kcal/mol] : 0.04897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-14711.235 E(kin)=1415.892 temperature=97.337 | | Etotal =-16127.127 grad(E)=17.781 E(BOND)=1052.772 E(ANGL)=668.354 | | E(DIHE)=2224.277 E(IMPR)=140.047 E(VDW )=1450.951 E(ELEC)=-21707.024 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=36.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15072.908 E(kin)=1465.699 temperature=100.761 | | Etotal =-16538.608 grad(E)=16.120 E(BOND)=960.044 E(ANGL)=549.143 | | E(DIHE)=2226.393 E(IMPR)=125.716 E(VDW )=1461.529 E(ELEC)=-21898.553 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=31.220 | | 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)=-14929.730 E(kin)=1499.500 temperature=103.085 | | Etotal =-16429.231 grad(E)=16.388 E(BOND)=945.428 E(ANGL)=576.359 | | E(DIHE)=2224.315 E(IMPR)=132.390 E(VDW )=1423.317 E(ELEC)=-21768.674 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=32.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.504 E(kin)=26.579 temperature=1.827 | | Etotal =106.221 grad(E)=0.413 E(BOND)=30.916 E(ANGL)=25.656 | | E(DIHE)=2.237 E(IMPR)=3.959 E(VDW )=14.662 E(ELEC)=72.445 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=1.730 | | E(COUP)=0.000 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 645455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15118.595 E(kin)=1451.191 temperature=99.764 | | Etotal =-16569.785 grad(E)=15.692 E(BOND)=962.560 E(ANGL)=530.542 | | E(DIHE)=2218.422 E(IMPR)=124.292 E(VDW )=1618.936 E(ELEC)=-22064.142 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=33.490 | | 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)=-15090.143 E(kin)=1459.432 temperature=100.331 | | Etotal =-16549.574 grad(E)=15.958 E(BOND)=931.267 E(ANGL)=543.469 | | E(DIHE)=2224.597 E(IMPR)=130.247 E(VDW )=1537.206 E(ELEC)=-21953.792 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=32.803 | | 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)=19.506 E(kin)=13.230 temperature=0.910 | | Etotal =24.203 grad(E)=0.165 E(BOND)=32.620 E(ANGL)=10.729 | | E(DIHE)=2.887 E(IMPR)=4.233 E(VDW )=34.996 E(ELEC)=54.877 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.002 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15009.937 E(kin)=1479.466 temperature=101.708 | | Etotal =-16489.403 grad(E)=16.173 E(BOND)=938.348 E(ANGL)=559.914 | | E(DIHE)=2224.456 E(IMPR)=131.319 E(VDW )=1480.261 E(ELEC)=-21861.233 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=32.777 | | E(COUP)=0.000 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)=117.830 E(kin)=29.019 temperature=1.995 | | Etotal =97.749 grad(E)=0.381 E(BOND)=32.558 E(ANGL)=25.634 | | E(DIHE)=2.586 E(IMPR)=4.236 E(VDW )=62.948 E(ELEC)=112.681 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15111.176 E(kin)=1476.829 temperature=101.527 | | Etotal =-16588.005 grad(E)=15.673 E(BOND)=949.337 E(ANGL)=535.533 | | E(DIHE)=2219.686 E(IMPR)=128.538 E(VDW )=1491.146 E(ELEC)=-21948.247 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=31.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15120.084 E(kin)=1454.298 temperature=99.978 | | Etotal =-16574.382 grad(E)=15.874 E(BOND)=930.259 E(ANGL)=538.066 | | E(DIHE)=2221.935 E(IMPR)=129.824 E(VDW )=1571.672 E(ELEC)=-22004.237 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=33.151 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.166 E(kin)=12.799 temperature=0.880 | | Etotal =13.994 grad(E)=0.138 E(BOND)=26.345 E(ANGL)=8.587 | | E(DIHE)=4.200 E(IMPR)=4.340 E(VDW )=37.841 E(ELEC)=46.280 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.211 | | E(COUP)=0.000 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)=-15046.652 E(kin)=1471.077 temperature=101.131 | | Etotal =-16517.729 grad(E)=16.073 E(BOND)=935.652 E(ANGL)=552.631 | | E(DIHE)=2223.616 E(IMPR)=130.820 E(VDW )=1510.732 E(ELEC)=-21908.901 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=32.902 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.404 E(kin)=27.510 temperature=1.891 | | Etotal =89.666 grad(E)=0.351 E(BOND)=30.864 E(ANGL)=23.848 | | E(DIHE)=3.428 E(IMPR)=4.329 E(VDW )=70.540 E(ELEC)=117.146 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 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 646871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15090.588 E(kin)=1443.000 temperature=99.201 | | Etotal =-16533.588 grad(E)=16.189 E(BOND)=991.804 E(ANGL)=550.319 | | E(DIHE)=2226.525 E(IMPR)=131.203 E(VDW )=1461.497 E(ELEC)=-21935.553 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=34.876 | | 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)=-15096.770 E(kin)=1451.833 temperature=99.808 | | Etotal =-16548.603 grad(E)=15.935 E(BOND)=930.146 E(ANGL)=546.261 | | E(DIHE)=2225.183 E(IMPR)=132.355 E(VDW )=1460.467 E(ELEC)=-21879.471 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 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)=10.471 E(kin)=12.901 temperature=0.887 | | Etotal =14.785 grad(E)=0.155 E(BOND)=32.394 E(ANGL)=12.515 | | E(DIHE)=2.565 E(IMPR)=4.042 E(VDW )=11.508 E(ELEC)=33.421 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 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)=-15059.182 E(kin)=1466.266 temperature=100.800 | | Etotal =-16525.447 grad(E)=16.039 E(BOND)=934.275 E(ANGL)=551.039 | | E(DIHE)=2224.008 E(IMPR)=131.204 E(VDW )=1498.165 E(ELEC)=-21901.543 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=32.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.341 E(kin)=26.050 temperature=1.791 | | Etotal =79.142 grad(E)=0.319 E(BOND)=31.344 E(ANGL)=21.756 | | E(DIHE)=3.304 E(IMPR)=4.310 E(VDW )=65.106 E(ELEC)=103.605 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.871 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.00917 -0.00139 -0.00404 ang. mom. [amu A/ps] : -99226.95153 -15129.23195 29434.76819 kin. ener. [Kcal/mol] : 0.02982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-15465.171 E(kin)=1068.416 temperature=73.450 | | Etotal =-16533.588 grad(E)=16.189 E(BOND)=991.804 E(ANGL)=550.319 | | E(DIHE)=2226.525 E(IMPR)=131.203 E(VDW )=1461.497 E(ELEC)=-21935.553 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=34.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15854.086 E(kin)=1122.837 temperature=77.191 | | Etotal =-16976.923 grad(E)=13.781 E(BOND)=882.413 E(ANGL)=465.299 | | E(DIHE)=2215.210 E(IMPR)=111.250 E(VDW )=1533.792 E(ELEC)=-22220.051 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 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)=-15696.030 E(kin)=1138.965 temperature=78.300 | | Etotal =-16834.995 grad(E)=14.406 E(BOND)=869.389 E(ANGL)=483.777 | | E(DIHE)=2219.975 E(IMPR)=119.700 E(VDW )=1479.036 E(ELEC)=-22041.606 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 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)=118.420 E(kin)=24.281 temperature=1.669 | | Etotal =104.069 grad(E)=0.486 E(BOND)=31.862 E(ANGL)=19.247 | | E(DIHE)=3.458 E(IMPR)=5.391 E(VDW )=19.176 E(ELEC)=90.353 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.164 | | E(COUP)=0.000 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 648683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15913.890 E(kin)=1106.514 temperature=76.069 | | Etotal =-17020.404 grad(E)=13.530 E(BOND)=871.172 E(ANGL)=443.266 | | E(DIHE)=2212.059 E(IMPR)=112.443 E(VDW )=1647.224 E(ELEC)=-22341.266 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=30.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15892.801 E(kin)=1097.694 temperature=75.462 | | Etotal =-16990.495 grad(E)=13.805 E(BOND)=851.220 E(ANGL)=456.964 | | E(DIHE)=2215.947 E(IMPR)=113.293 E(VDW )=1614.918 E(ELEC)=-22277.867 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=30.447 | | E(COUP)=0.000 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)=14.170 E(kin)=10.432 temperature=0.717 | | Etotal =14.946 grad(E)=0.195 E(BOND)=24.106 E(ANGL)=10.516 | | E(DIHE)=2.586 E(IMPR)=3.197 E(VDW )=40.648 E(ELEC)=48.672 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 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)=-15794.416 E(kin)=1118.329 temperature=76.881 | | Etotal =-16912.745 grad(E)=14.106 E(BOND)=860.304 E(ANGL)=470.370 | | E(DIHE)=2217.961 E(IMPR)=116.496 E(VDW )=1546.977 E(ELEC)=-22159.736 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=30.323 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.583 E(kin)=27.839 temperature=1.914 | | Etotal =107.573 grad(E)=0.477 E(BOND)=29.676 E(ANGL)=20.500 | | E(DIHE)=3.658 E(IMPR)=5.468 E(VDW )=75.007 E(ELEC)=138.640 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 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 649712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15900.396 E(kin)=1089.564 temperature=74.903 | | Etotal =-16989.960 grad(E)=13.719 E(BOND)=864.825 E(ANGL)=456.479 | | E(DIHE)=2218.345 E(IMPR)=108.909 E(VDW )=1561.830 E(ELEC)=-22235.736 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=31.601 | | E(COUP)=0.000 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)=-15919.897 E(kin)=1089.023 temperature=74.866 | | Etotal =-17008.919 grad(E)=13.734 E(BOND)=846.811 E(ANGL)=453.133 | | E(DIHE)=2216.207 E(IMPR)=111.750 E(VDW )=1597.933 E(ELEC)=-22269.352 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=30.866 | | E(COUP)=0.000 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)=6.996 E(kin)=9.230 temperature=0.635 | | Etotal =12.790 grad(E)=0.097 E(BOND)=27.406 E(ANGL)=11.122 | | E(DIHE)=2.531 E(IMPR)=3.999 E(VDW )=23.075 E(ELEC)=39.583 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=0.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15836.243 E(kin)=1108.560 temperature=76.209 | | Etotal =-16944.803 grad(E)=13.982 E(BOND)=855.806 E(ANGL)=464.624 | | E(DIHE)=2217.376 E(IMPR)=114.914 E(VDW )=1563.962 E(ELEC)=-22196.275 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=30.504 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.284 E(kin)=27.128 temperature=1.865 | | Etotal =99.119 grad(E)=0.431 E(BOND)=29.630 E(ANGL)=19.683 | | E(DIHE)=3.426 E(IMPR)=5.502 E(VDW )=67.120 E(ELEC)=126.517 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15887.332 E(kin)=1059.665 temperature=72.848 | | Etotal =-16946.996 grad(E)=14.060 E(BOND)=884.744 E(ANGL)=482.097 | | E(DIHE)=2223.622 E(IMPR)=127.530 E(VDW )=1566.786 E(ELEC)=-22262.501 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=28.264 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15892.527 E(kin)=1088.975 temperature=74.863 | | Etotal =-16981.501 grad(E)=13.816 E(BOND)=850.806 E(ANGL)=469.687 | | E(DIHE)=2218.538 E(IMPR)=113.509 E(VDW )=1576.020 E(ELEC)=-22244.107 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=29.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.912 E(kin)=8.647 temperature=0.594 | | Etotal =8.759 grad(E)=0.098 E(BOND)=21.899 E(ANGL)=6.581 | | E(DIHE)=3.065 E(IMPR)=4.107 E(VDW )=11.661 E(ELEC)=26.080 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=1.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15850.314 E(kin)=1103.664 temperature=75.873 | | Etotal =-16953.978 grad(E)=13.941 E(BOND)=854.556 E(ANGL)=465.890 | | E(DIHE)=2217.667 E(IMPR)=114.563 E(VDW )=1566.977 E(ELEC)=-22208.233 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=30.374 | | E(COUP)=0.000 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)=107.835 E(kin)=25.349 temperature=1.743 | | Etotal =87.408 grad(E)=0.383 E(BOND)=27.983 E(ANGL)=17.499 | | E(DIHE)=3.377 E(IMPR)=5.224 E(VDW )=58.653 E(ELEC)=112.267 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=2.075 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : 0.00251 0.00315 -0.00701 ang. mom. [amu A/ps] : 13757.98474 33393.19333 28484.24100 kin. ener. [Kcal/mol] : 0.01905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-16207.118 E(kin)=739.878 temperature=50.864 | | Etotal =-16946.996 grad(E)=14.060 E(BOND)=884.744 E(ANGL)=482.097 | | E(DIHE)=2223.622 E(IMPR)=127.530 E(VDW )=1566.786 E(ELEC)=-22262.501 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=28.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16645.337 E(kin)=731.768 temperature=50.306 | | Etotal =-17377.105 grad(E)=11.477 E(BOND)=786.920 E(ANGL)=384.519 | | E(DIHE)=2216.514 E(IMPR)=102.877 E(VDW )=1619.491 E(ELEC)=-22520.609 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=29.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16485.748 E(kin)=780.314 temperature=53.644 | | Etotal =-17266.062 grad(E)=11.858 E(BOND)=779.571 E(ANGL)=402.940 | | E(DIHE)=2220.336 E(IMPR)=104.740 E(VDW )=1584.034 E(ELEC)=-22391.387 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=29.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.391 E(kin)=29.931 temperature=2.058 | | Etotal =107.235 grad(E)=0.596 E(BOND)=26.902 E(ANGL)=20.523 | | E(DIHE)=3.912 E(IMPR)=5.369 E(VDW )=16.589 E(ELEC)=87.510 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=1.788 | | E(COUP)=0.000 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 652287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16695.403 E(kin)=725.539 temperature=49.878 | | Etotal =-17420.942 grad(E)=10.956 E(BOND)=792.314 E(ANGL)=370.935 | | E(DIHE)=2211.208 E(IMPR)=92.486 E(VDW )=1704.393 E(ELEC)=-22625.941 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=29.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16674.041 E(kin)=732.839 temperature=50.380 | | Etotal =-17406.880 grad(E)=11.167 E(BOND)=765.217 E(ANGL)=377.124 | | E(DIHE)=2214.254 E(IMPR)=97.024 E(VDW )=1676.900 E(ELEC)=-22570.255 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=29.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.256 E(kin)=8.995 temperature=0.618 | | Etotal =16.343 grad(E)=0.202 E(BOND)=25.823 E(ANGL)=8.963 | | E(DIHE)=1.948 E(IMPR)=3.920 E(VDW )=19.206 E(ELEC)=41.426 | | E(HARM)=0.000 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=0.904 | | E(COUP)=0.000 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)=-16579.895 E(kin)=756.577 temperature=52.012 | | Etotal =-17336.471 grad(E)=11.512 E(BOND)=772.394 E(ANGL)=390.032 | | E(DIHE)=2217.295 E(IMPR)=100.882 E(VDW )=1630.467 E(ELEC)=-22480.821 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=29.678 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.709 E(kin)=32.433 temperature=2.230 | | Etotal =104.118 grad(E)=0.563 E(BOND)=27.327 E(ANGL)=20.430 | | E(DIHE)=4.336 E(IMPR)=6.081 E(VDW )=49.780 E(ELEC)=112.630 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16692.819 E(kin)=728.381 temperature=50.073 | | Etotal =-17421.200 grad(E)=11.081 E(BOND)=779.734 E(ANGL)=368.659 | | E(DIHE)=2211.572 E(IMPR)=93.116 E(VDW )=1632.183 E(ELEC)=-22542.551 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=32.248 | | E(COUP)=0.000 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)=-16697.150 E(kin)=727.259 temperature=49.996 | | Etotal =-17424.408 grad(E)=11.082 E(BOND)=763.174 E(ANGL)=374.127 | | E(DIHE)=2210.096 E(IMPR)=97.091 E(VDW )=1666.139 E(ELEC)=-22568.847 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=29.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.908 E(kin)=6.448 temperature=0.443 | | Etotal =6.344 grad(E)=0.102 E(BOND)=19.538 E(ANGL)=4.955 | | E(DIHE)=1.830 E(IMPR)=3.597 E(VDW )=24.212 E(ELEC)=28.747 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.345 | | E(COUP)=0.000 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)=-16618.980 E(kin)=746.804 temperature=51.340 | | Etotal =-17365.783 grad(E)=11.369 E(BOND)=769.321 E(ANGL)=384.731 | | E(DIHE)=2214.896 E(IMPR)=99.619 E(VDW )=1642.358 E(ELEC)=-22510.163 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=29.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.646 E(kin)=30.102 temperature=2.069 | | Etotal =94.652 grad(E)=0.506 E(BOND)=25.377 E(ANGL)=18.511 | | E(DIHE)=5.017 E(IMPR)=5.671 E(VDW )=46.154 E(ELEC)=102.247 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 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 652987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16665.566 E(kin)=721.630 temperature=49.609 | | Etotal =-17387.195 grad(E)=11.372 E(BOND)=787.808 E(ANGL)=383.271 | | E(DIHE)=2215.217 E(IMPR)=97.242 E(VDW )=1631.377 E(ELEC)=-22535.057 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=28.473 | | 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)=-16680.608 E(kin)=724.001 temperature=49.772 | | Etotal =-17404.609 grad(E)=11.133 E(BOND)=763.377 E(ANGL)=375.383 | | E(DIHE)=2214.889 E(IMPR)=94.531 E(VDW )=1616.179 E(ELEC)=-22502.294 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=29.418 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.776 E(kin)=5.812 temperature=0.400 | | Etotal =10.741 grad(E)=0.124 E(BOND)=22.441 E(ANGL)=6.244 | | E(DIHE)=2.147 E(IMPR)=2.821 E(VDW )=11.608 E(ELEC)=20.975 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=0.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16634.387 E(kin)=741.103 temperature=50.948 | | Etotal =-17375.490 grad(E)=11.310 E(BOND)=767.835 E(ANGL)=382.394 | | E(DIHE)=2214.894 E(IMPR)=98.347 E(VDW )=1635.813 E(ELEC)=-22508.196 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=29.583 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.764 E(kin)=28.027 temperature=1.927 | | Etotal =83.849 grad(E)=0.454 E(BOND)=24.810 E(ANGL)=16.826 | | E(DIHE)=4.475 E(IMPR)=5.564 E(VDW )=41.951 E(ELEC)=89.232 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.269 | | E(COUP)=0.000 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] : -4.23918 -8.12590 -27.18033 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 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: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 SELRPN: 779 atoms have been selected out of 4880 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 SELRPN: 4880 atoms have been selected out of 4880 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: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 SELRPN: 11 atoms have been selected out of 4880 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: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 SELRPN: 9 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 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: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 SELRPN: 6 atoms have been selected out of 4880 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 96 atoms have been selected out of 4880 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 SELRPN: 101 atoms have been selected out of 4880 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4880 atoms have been selected out of 4880 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= 14640 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 velocity [A/ps] : -0.00486 -0.00853 0.00340 ang. mom. [amu A/ps] : 9231.69850 -69200.56455 3839.61427 kin. ener. [Kcal/mol] : 0.03148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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)=-17022.857 E(kin)=364.339 temperature=25.047 | | Etotal =-17387.195 grad(E)=11.372 E(BOND)=787.808 E(ANGL)=383.271 | | E(DIHE)=2215.217 E(IMPR)=97.242 E(VDW )=1631.377 E(ELEC)=-22535.057 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=28.473 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17414.184 E(kin)=381.752 temperature=26.244 | | Etotal =-17795.936 grad(E)=7.931 E(BOND)=688.704 E(ANGL)=301.059 | | E(DIHE)=2209.765 E(IMPR)=75.370 E(VDW )=1668.828 E(ELEC)=-22773.050 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=29.942 | | E(COUP)=0.000 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)=-17274.079 E(kin)=411.463 temperature=28.287 | | Etotal =-17685.542 grad(E)=8.586 E(BOND)=687.628 E(ANGL)=315.163 | | E(DIHE)=2211.304 E(IMPR)=80.730 E(VDW )=1627.232 E(ELEC)=-22640.053 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.577 E(kin)=27.530 temperature=1.893 | | Etotal =95.168 grad(E)=0.716 E(BOND)=20.718 E(ANGL)=14.759 | | E(DIHE)=3.410 E(IMPR)=3.561 E(VDW )=20.083 E(ELEC)=82.590 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=1.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17470.135 E(kin)=367.006 temperature=25.230 | | Etotal =-17837.140 grad(E)=7.384 E(BOND)=685.707 E(ANGL)=290.128 | | E(DIHE)=2208.327 E(IMPR)=80.036 E(VDW )=1737.697 E(ELEC)=-22872.444 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=30.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17449.814 E(kin)=369.949 temperature=25.433 | | Etotal =-17819.763 grad(E)=7.715 E(BOND)=671.155 E(ANGL)=298.360 | | E(DIHE)=2207.634 E(IMPR)=79.544 E(VDW )=1721.007 E(ELEC)=-22829.313 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=28.199 | | E(COUP)=0.000 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)=15.038 E(kin)=7.763 temperature=0.534 | | Etotal =14.329 grad(E)=0.285 E(BOND)=14.782 E(ANGL)=6.423 | | E(DIHE)=1.537 E(IMPR)=1.794 E(VDW )=24.964 E(ELEC)=41.717 | | E(HARM)=0.000 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=1.348 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17361.946 E(kin)=390.706 temperature=26.860 | | Etotal =-17752.652 grad(E)=8.150 E(BOND)=679.392 E(ANGL)=306.762 | | E(DIHE)=2209.469 E(IMPR)=80.137 E(VDW )=1674.119 E(ELEC)=-22734.683 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=28.653 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.433 E(kin)=28.981 temperature=1.992 | | Etotal =95.577 grad(E)=0.698 E(BOND)=19.792 E(ANGL)=14.146 | | E(DIHE)=3.219 E(IMPR)=2.881 E(VDW )=52.074 E(ELEC)=115.046 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 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 654107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17466.674 E(kin)=367.156 temperature=25.241 | | Etotal =-17833.829 grad(E)=7.485 E(BOND)=674.714 E(ANGL)=291.765 | | E(DIHE)=2209.313 E(IMPR)=79.595 E(VDW )=1688.756 E(ELEC)=-22807.453 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=25.636 | | E(COUP)=0.000 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)=-17469.448 E(kin)=363.305 temperature=24.976 | | Etotal =-17832.753 grad(E)=7.617 E(BOND)=669.749 E(ANGL)=293.820 | | E(DIHE)=2209.609 E(IMPR)=79.518 E(VDW )=1714.167 E(ELEC)=-22830.324 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=27.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.958 E(kin)=5.298 temperature=0.364 | | Etotal =5.705 grad(E)=0.179 E(BOND)=14.249 E(ANGL)=5.847 | | E(DIHE)=1.043 E(IMPR)=2.653 E(VDW )=13.351 E(ELEC)=20.405 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=1.175 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17397.780 E(kin)=381.573 temperature=26.232 | | Etotal =-17779.353 grad(E)=7.973 E(BOND)=676.178 E(ANGL)=302.448 | | E(DIHE)=2209.515 E(IMPR)=79.931 E(VDW )=1687.468 E(ELEC)=-22766.563 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=28.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.355 E(kin)=27.132 temperature=1.865 | | Etotal =86.756 grad(E)=0.631 E(BOND)=18.694 E(ANGL)=13.492 | | E(DIHE)=2.697 E(IMPR)=2.822 E(VDW )=47.155 E(ELEC)=104.858 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=1.421 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17439.411 E(kin)=354.973 temperature=24.403 | | Etotal =-17794.385 grad(E)=7.987 E(BOND)=684.824 E(ANGL)=306.813 | | E(DIHE)=2209.477 E(IMPR)=82.601 E(VDW )=1692.305 E(ELEC)=-22799.862 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=26.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17456.209 E(kin)=360.248 temperature=24.766 | | Etotal =-17816.457 grad(E)=7.688 E(BOND)=670.482 E(ANGL)=297.442 | | E(DIHE)=2210.662 E(IMPR)=80.650 E(VDW )=1694.712 E(ELEC)=-22801.280 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=27.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.487 E(kin)=3.585 temperature=0.246 | | Etotal =9.518 grad(E)=0.111 E(BOND)=13.062 E(ANGL)=4.522 | | E(DIHE)=1.097 E(IMPR)=1.552 E(VDW )=3.559 E(ELEC)=14.242 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=0.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17412.387 E(kin)=376.241 temperature=25.865 | | Etotal =-17788.629 grad(E)=7.901 E(BOND)=674.754 E(ANGL)=301.196 | | E(DIHE)=2209.802 E(IMPR)=80.111 E(VDW )=1689.279 E(ELEC)=-22775.243 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=28.217 | | E(COUP)=0.000 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)=99.770 E(kin)=25.310 temperature=1.740 | | Etotal =76.979 grad(E)=0.563 E(BOND)=17.631 E(ANGL)=12.097 | | E(DIHE)=2.450 E(IMPR)=2.583 E(VDW )=40.997 E(ELEC)=92.321 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.337 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.23918 -8.12590 -27.18033 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= 14640 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.385 grad(E)=7.987 E(BOND)=684.824 E(ANGL)=306.813 | | E(DIHE)=2209.477 E(IMPR)=82.601 E(VDW )=1692.305 E(ELEC)=-22799.862 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=26.347 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17802.232 grad(E)=7.709 E(BOND)=681.173 E(ANGL)=303.431 | | E(DIHE)=2209.464 E(IMPR)=82.004 E(VDW )=1692.173 E(ELEC)=-22799.890 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=26.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17860.287 grad(E)=5.373 E(BOND)=653.214 E(ANGL)=279.323 | | E(DIHE)=2209.408 E(IMPR)=77.753 E(VDW )=1691.088 E(ELEC)=-22800.146 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=26.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.526 grad(E)=3.949 E(BOND)=623.388 E(ANGL)=265.619 | | E(DIHE)=2209.598 E(IMPR)=75.380 E(VDW )=1689.403 E(ELEC)=-22800.696 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=26.176 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.685 grad(E)=4.536 E(BOND)=601.622 E(ANGL)=257.309 | | E(DIHE)=2209.068 E(IMPR)=77.912 E(VDW )=1687.720 E(ELEC)=-22799.158 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(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 =-17936.688 grad(E)=4.578 E(BOND)=601.492 E(ANGL)=257.252 | | E(DIHE)=2209.063 E(IMPR)=78.100 E(VDW )=1687.706 E(ELEC)=-22799.143 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(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 =-17961.315 grad(E)=3.029 E(BOND)=591.510 E(ANGL)=250.065 | | E(DIHE)=2208.823 E(IMPR)=71.246 E(VDW )=1685.505 E(ELEC)=-22797.588 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=26.307 | | E(COUP)=0.000 E(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 =-17961.710 grad(E)=2.642 E(BOND)=591.490 E(ANGL)=250.370 | | E(DIHE)=2208.843 E(IMPR)=70.539 E(VDW )=1685.724 E(ELEC)=-22797.761 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=26.292 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17971.609 grad(E)=2.339 E(BOND)=587.296 E(ANGL)=247.761 | | E(DIHE)=2208.839 E(IMPR)=69.116 E(VDW )=1684.398 E(ELEC)=-22798.140 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=26.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17971.970 grad(E)=2.813 E(BOND)=586.629 E(ANGL)=247.338 | | E(DIHE)=2208.852 E(IMPR)=70.197 E(VDW )=1684.104 E(ELEC)=-22798.228 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=26.393 | | E(COUP)=0.000 E(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 =-17984.783 grad(E)=2.252 E(BOND)=582.417 E(ANGL)=244.297 | | E(DIHE)=2209.003 E(IMPR)=68.401 E(VDW )=1681.810 E(ELEC)=-22800.052 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=26.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17985.628 grad(E)=2.850 E(BOND)=581.961 E(ANGL)=243.785 | | E(DIHE)=2209.073 E(IMPR)=69.680 E(VDW )=1681.095 E(ELEC)=-22800.652 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=26.604 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17999.752 grad(E)=2.458 E(BOND)=580.773 E(ANGL)=240.941 | | E(DIHE)=2208.963 E(IMPR)=68.336 E(VDW )=1677.404 E(ELEC)=-22805.888 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=26.816 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17999.768 grad(E)=2.542 E(BOND)=580.849 E(ANGL)=240.914 | | E(DIHE)=2208.964 E(IMPR)=68.563 E(VDW )=1677.283 E(ELEC)=-22806.072 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=26.824 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18008.584 grad(E)=3.198 E(BOND)=581.566 E(ANGL)=238.817 | | E(DIHE)=2208.414 E(IMPR)=71.341 E(VDW )=1674.116 E(ELEC)=-22812.778 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(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 =-18009.017 grad(E)=2.590 E(BOND)=581.046 E(ANGL)=238.957 | | E(DIHE)=2208.502 E(IMPR)=69.533 E(VDW )=1674.646 E(ELEC)=-22811.590 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=26.939 | | E(COUP)=0.000 E(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 =-18021.221 grad(E)=1.877 E(BOND)=582.167 E(ANGL)=236.795 | | E(DIHE)=2208.458 E(IMPR)=67.683 E(VDW )=1672.176 E(ELEC)=-22818.421 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=27.018 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18022.605 grad(E)=2.475 E(BOND)=583.937 E(ANGL)=236.504 | | E(DIHE)=2208.480 E(IMPR)=68.985 E(VDW )=1671.144 E(ELEC)=-22821.608 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=27.062 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18037.988 grad(E)=1.924 E(BOND)=584.779 E(ANGL)=234.148 | | E(DIHE)=2208.786 E(IMPR)=68.381 E(VDW )=1668.662 E(ELEC)=-22832.760 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=27.191 | | E(COUP)=0.000 E(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 =-18038.928 grad(E)=2.406 E(BOND)=586.277 E(ANGL)=234.310 | | E(DIHE)=2208.912 E(IMPR)=69.690 E(VDW )=1668.040 E(ELEC)=-22836.260 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=27.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18048.658 grad(E)=3.382 E(BOND)=589.916 E(ANGL)=233.600 | | E(DIHE)=2208.491 E(IMPR)=73.943 E(VDW )=1666.157 E(ELEC)=-22851.148 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=27.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18050.198 grad(E)=2.382 E(BOND)=587.771 E(ANGL)=233.315 | | E(DIHE)=2208.590 E(IMPR)=70.455 E(VDW )=1666.527 E(ELEC)=-22847.147 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=27.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18057.358 grad(E)=2.379 E(BOND)=591.156 E(ANGL)=232.885 | | E(DIHE)=2208.179 E(IMPR)=70.059 E(VDW )=1665.585 E(ELEC)=-22855.683 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=27.485 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18058.368 grad(E)=1.647 E(BOND)=589.477 E(ANGL)=232.590 | | E(DIHE)=2208.271 E(IMPR)=68.625 E(VDW )=1665.753 E(ELEC)=-22853.471 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=27.453 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18063.611 grad(E)=1.433 E(BOND)=588.146 E(ANGL)=231.801 | | E(DIHE)=2208.296 E(IMPR)=67.788 E(VDW )=1665.367 E(ELEC)=-22855.289 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=27.457 | | E(COUP)=0.000 E(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 =-18064.310 grad(E)=2.003 E(BOND)=587.977 E(ANGL)=231.677 | | E(DIHE)=2208.317 E(IMPR)=68.508 E(VDW )=1665.210 E(ELEC)=-22856.235 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(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 =-18069.567 grad(E)=2.322 E(BOND)=586.422 E(ANGL)=230.819 | | E(DIHE)=2208.307 E(IMPR)=68.966 E(VDW )=1664.825 E(ELEC)=-22859.064 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=27.469 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18069.638 grad(E)=2.072 E(BOND)=586.480 E(ANGL)=230.840 | | E(DIHE)=2208.306 E(IMPR)=68.495 E(VDW )=1664.852 E(ELEC)=-22858.774 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=27.468 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18077.031 grad(E)=1.353 E(BOND)=584.456 E(ANGL)=230.086 | | E(DIHE)=2208.098 E(IMPR)=67.461 E(VDW )=1664.629 E(ELEC)=-22861.944 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=27.458 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18078.338 grad(E)=1.776 E(BOND)=584.057 E(ANGL)=230.248 | | E(DIHE)=2207.989 E(IMPR)=68.471 E(VDW )=1664.614 E(ELEC)=-22863.938 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=27.457 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18084.424 grad(E)=1.800 E(BOND)=582.699 E(ANGL)=229.674 | | E(DIHE)=2207.753 E(IMPR)=68.974 E(VDW )=1664.619 E(ELEC)=-22868.321 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(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 =-18084.438 grad(E)=1.716 E(BOND)=582.676 E(ANGL)=229.656 | | E(DIHE)=2207.762 E(IMPR)=68.801 E(VDW )=1664.610 E(ELEC)=-22868.121 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(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 =-18086.770 grad(E)=2.456 E(BOND)=582.860 E(ANGL)=228.923 | | E(DIHE)=2207.965 E(IMPR)=70.337 E(VDW )=1664.754 E(ELEC)=-22871.644 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=27.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18088.016 grad(E)=1.408 E(BOND)=582.382 E(ANGL)=228.968 | | E(DIHE)=2207.882 E(IMPR)=68.353 E(VDW )=1664.663 E(ELEC)=-22870.341 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=27.434 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18091.496 grad(E)=1.059 E(BOND)=581.764 E(ANGL)=228.174 | | E(DIHE)=2207.827 E(IMPR)=67.603 E(VDW )=1664.835 E(ELEC)=-22871.698 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18092.352 grad(E)=1.538 E(BOND)=581.767 E(ANGL)=227.882 | | E(DIHE)=2207.799 E(IMPR)=68.002 E(VDW )=1665.016 E(ELEC)=-22872.776 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=27.442 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18096.777 grad(E)=1.727 E(BOND)=581.615 E(ANGL)=226.807 | | E(DIHE)=2207.530 E(IMPR)=68.376 E(VDW )=1665.558 E(ELEC)=-22876.648 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=27.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18096.778 grad(E)=1.762 E(BOND)=581.628 E(ANGL)=226.797 | | E(DIHE)=2207.525 E(IMPR)=68.442 E(VDW )=1665.571 E(ELEC)=-22876.729 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=27.491 | | E(COUP)=0.000 E(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 =-18102.382 grad(E)=1.134 E(BOND)=582.379 E(ANGL)=226.279 | | E(DIHE)=2207.623 E(IMPR)=67.422 E(VDW )=1666.262 E(ELEC)=-22882.430 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=27.572 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18102.808 grad(E)=1.407 E(BOND)=583.109 E(ANGL)=226.393 | | E(DIHE)=2207.672 E(IMPR)=67.797 E(VDW )=1666.570 E(ELEC)=-22884.481 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=27.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-18107.788 grad(E)=1.099 E(BOND)=584.011 E(ANGL)=226.429 | | E(DIHE)=2207.581 E(IMPR)=67.402 E(VDW )=1667.339 E(ELEC)=-22890.691 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=27.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18108.267 grad(E)=1.444 E(BOND)=584.912 E(ANGL)=226.773 | | E(DIHE)=2207.567 E(IMPR)=67.885 E(VDW )=1667.721 E(ELEC)=-22893.292 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=27.701 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-18111.703 grad(E)=2.197 E(BOND)=586.732 E(ANGL)=226.805 | | E(DIHE)=2207.409 E(IMPR)=69.071 E(VDW )=1669.072 E(ELEC)=-22901.178 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=27.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18112.250 grad(E)=1.555 E(BOND)=585.915 E(ANGL)=226.596 | | E(DIHE)=2207.442 E(IMPR)=67.868 E(VDW )=1668.665 E(ELEC)=-22899.056 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=27.717 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18115.511 grad(E)=1.675 E(BOND)=586.826 E(ANGL)=225.861 | | E(DIHE)=2207.281 E(IMPR)=68.233 E(VDW )=1669.755 E(ELEC)=-22903.967 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=27.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18115.622 grad(E)=1.398 E(BOND)=586.559 E(ANGL)=225.894 | | E(DIHE)=2207.302 E(IMPR)=67.800 E(VDW )=1669.572 E(ELEC)=-22903.217 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=27.680 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18119.091 grad(E)=0.968 E(BOND)=586.927 E(ANGL)=225.128 | | E(DIHE)=2207.332 E(IMPR)=67.029 E(VDW )=1670.471 E(ELEC)=-22906.443 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=27.611 | | E(COUP)=0.000 E(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 =-18119.374 grad(E)=1.224 E(BOND)=587.347 E(ANGL)=225.005 | | E(DIHE)=2207.355 E(IMPR)=67.266 E(VDW )=1670.841 E(ELEC)=-22907.657 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=27.586 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18122.274 grad(E)=1.415 E(BOND)=587.591 E(ANGL)=224.848 | | E(DIHE)=2207.204 E(IMPR)=67.602 E(VDW )=1672.050 E(ELEC)=-22911.790 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=27.477 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18122.274 grad(E)=1.424 E(BOND)=587.597 E(ANGL)=224.849 | | E(DIHE)=2207.203 E(IMPR)=67.617 E(VDW )=1672.059 E(ELEC)=-22911.819 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=27.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.290 grad(E)=1.247 E(BOND)=587.718 E(ANGL)=224.838 | | E(DIHE)=2207.022 E(IMPR)=67.326 E(VDW )=1673.387 E(ELEC)=-22915.584 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=27.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18125.295 grad(E)=1.297 E(BOND)=587.749 E(ANGL)=224.855 | | E(DIHE)=2207.015 E(IMPR)=67.385 E(VDW )=1673.445 E(ELEC)=-22915.739 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18128.058 grad(E)=1.293 E(BOND)=586.824 E(ANGL)=224.336 | | E(DIHE)=2206.900 E(IMPR)=67.433 E(VDW )=1674.561 E(ELEC)=-22918.035 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=27.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18128.087 grad(E)=1.433 E(BOND)=586.777 E(ANGL)=224.317 | | E(DIHE)=2206.889 E(IMPR)=67.613 E(VDW )=1674.695 E(ELEC)=-22918.295 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=27.248 | | E(COUP)=0.000 E(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 =-18130.918 grad(E)=0.999 E(BOND)=585.617 E(ANGL)=223.908 | | E(DIHE)=2206.700 E(IMPR)=67.267 E(VDW )=1675.982 E(ELEC)=-22920.324 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=27.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18130.919 grad(E)=1.013 E(BOND)=585.610 E(ANGL)=223.909 | | E(DIHE)=2206.698 E(IMPR)=67.284 E(VDW )=1676.002 E(ELEC)=-22920.354 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=27.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18133.020 grad(E)=0.697 E(BOND)=584.547 E(ANGL)=223.742 | | E(DIHE)=2206.685 E(IMPR)=66.899 E(VDW )=1676.650 E(ELEC)=-22921.361 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(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 =-18133.663 grad(E)=0.960 E(BOND)=584.059 E(ANGL)=223.895 | | E(DIHE)=2206.687 E(IMPR)=66.965 E(VDW )=1677.294 E(ELEC)=-22922.302 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=27.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-18135.409 grad(E)=1.464 E(BOND)=583.702 E(ANGL)=224.079 | | E(DIHE)=2206.972 E(IMPR)=67.328 E(VDW )=1678.449 E(ELEC)=-22925.586 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=26.998 | | E(COUP)=0.000 E(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 =-18135.571 grad(E)=1.113 E(BOND)=583.663 E(ANGL)=223.966 | | E(DIHE)=2206.903 E(IMPR)=66.901 E(VDW )=1678.177 E(ELEC)=-22924.846 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=27.013 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18137.808 grad(E)=0.898 E(BOND)=583.837 E(ANGL)=223.877 | | E(DIHE)=2207.172 E(IMPR)=66.756 E(VDW )=1679.008 E(ELEC)=-22928.099 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=26.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18137.876 grad(E)=1.060 E(BOND)=583.976 E(ANGL)=223.928 | | E(DIHE)=2207.231 E(IMPR)=66.932 E(VDW )=1679.191 E(ELEC)=-22928.776 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=26.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18140.230 grad(E)=0.973 E(BOND)=584.457 E(ANGL)=223.670 | | E(DIHE)=2207.066 E(IMPR)=66.897 E(VDW )=1680.171 E(ELEC)=-22932.086 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=26.934 | | E(COUP)=0.000 E(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 =-18140.267 grad(E)=1.101 E(BOND)=584.598 E(ANGL)=223.681 | | E(DIHE)=2207.049 E(IMPR)=67.050 E(VDW )=1680.318 E(ELEC)=-22932.553 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=26.931 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18141.728 grad(E)=1.537 E(BOND)=585.658 E(ANGL)=223.364 | | E(DIHE)=2206.929 E(IMPR)=67.586 E(VDW )=1681.353 E(ELEC)=-22936.178 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18141.988 grad(E)=1.063 E(BOND)=585.228 E(ANGL)=223.363 | | E(DIHE)=2206.959 E(IMPR)=67.017 E(VDW )=1681.049 E(ELEC)=-22935.166 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(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 =-18143.761 grad(E)=0.795 E(BOND)=586.016 E(ANGL)=223.177 | | E(DIHE)=2207.053 E(IMPR)=66.515 E(VDW )=1681.735 E(ELEC)=-22937.856 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18143.781 grad(E)=0.879 E(BOND)=586.155 E(ANGL)=223.183 | | E(DIHE)=2207.067 E(IMPR)=66.560 E(VDW )=1681.820 E(ELEC)=-22938.170 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18145.483 grad(E)=0.757 E(BOND)=586.464 E(ANGL)=223.169 | | E(DIHE)=2206.904 E(IMPR)=66.404 E(VDW )=1682.523 E(ELEC)=-22940.619 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=26.930 | | E(COUP)=0.000 E(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 =-18145.783 grad(E)=1.102 E(BOND)=586.910 E(ANGL)=223.300 | | E(DIHE)=2206.808 E(IMPR)=66.642 E(VDW )=1682.989 E(ELEC)=-22942.159 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=26.940 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18146.699 grad(E)=1.595 E(BOND)=587.507 E(ANGL)=223.653 | | E(DIHE)=2206.499 E(IMPR)=67.454 E(VDW )=1684.319 E(ELEC)=-22945.908 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=26.994 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18147.081 grad(E)=0.959 E(BOND)=587.200 E(ANGL)=223.463 | | E(DIHE)=2206.604 E(IMPR)=66.649 E(VDW )=1683.838 E(ELEC)=-22944.592 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=26.974 | | 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= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-18148.618 grad(E)=0.650 E(BOND)=586.766 E(ANGL)=223.372 | | E(DIHE)=2206.541 E(IMPR)=66.581 E(VDW )=1684.485 E(ELEC)=-22946.072 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=27.005 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18149.328 grad(E)=0.829 E(BOND)=586.670 E(ANGL)=223.560 | | E(DIHE)=2206.476 E(IMPR)=66.888 E(VDW )=1685.361 E(ELEC)=-22947.965 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=27.047 | | E(COUP)=0.000 E(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 =-18150.982 grad(E)=1.046 E(BOND)=585.904 E(ANGL)=222.521 | | E(DIHE)=2206.497 E(IMPR)=67.403 E(VDW )=1686.608 E(ELEC)=-22949.675 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18150.982 grad(E)=1.030 E(BOND)=585.910 E(ANGL)=222.532 | | E(DIHE)=2206.496 E(IMPR)=67.381 E(VDW )=1686.588 E(ELEC)=-22949.649 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(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 =-18152.348 grad(E)=1.002 E(BOND)=585.552 E(ANGL)=221.948 | | E(DIHE)=2206.480 E(IMPR)=67.460 E(VDW )=1687.971 E(ELEC)=-22951.610 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=27.114 | | E(COUP)=0.000 E(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 =-18152.391 grad(E)=0.840 E(BOND)=585.554 E(ANGL)=222.000 | | E(DIHE)=2206.481 E(IMPR)=67.300 E(VDW )=1687.759 E(ELEC)=-22951.319 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=27.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18153.713 grad(E)=0.627 E(BOND)=585.262 E(ANGL)=222.046 | | E(DIHE)=2206.443 E(IMPR)=67.087 E(VDW )=1688.608 E(ELEC)=-22952.955 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=27.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18153.978 grad(E)=0.889 E(BOND)=585.245 E(ANGL)=222.196 | | E(DIHE)=2206.424 E(IMPR)=67.245 E(VDW )=1689.214 E(ELEC)=-22954.083 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=27.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18154.938 grad(E)=1.229 E(BOND)=585.251 E(ANGL)=222.842 | | E(DIHE)=2206.534 E(IMPR)=66.962 E(VDW )=1690.745 E(ELEC)=-22957.058 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=27.202 | | E(COUP)=0.000 E(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 =-18155.116 grad(E)=0.844 E(BOND)=585.170 E(ANGL)=222.605 | | E(DIHE)=2206.500 E(IMPR)=66.741 E(VDW )=1690.302 E(ELEC)=-22956.217 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=27.186 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18156.508 grad(E)=0.584 E(BOND)=584.956 E(ANGL)=222.632 | | E(DIHE)=2206.472 E(IMPR)=66.329 E(VDW )=1691.337 E(ELEC)=-22958.075 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=27.223 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18156.712 grad(E)=0.776 E(BOND)=585.015 E(ANGL)=222.753 | | E(DIHE)=2206.463 E(IMPR)=66.347 E(VDW )=1691.931 E(ELEC)=-22959.106 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=27.245 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18158.265 grad(E)=0.710 E(BOND)=584.731 E(ANGL)=221.969 | | E(DIHE)=2206.678 E(IMPR)=66.218 E(VDW )=1693.531 E(ELEC)=-22961.296 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=27.272 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18158.300 grad(E)=0.822 E(BOND)=584.750 E(ANGL)=221.876 | | E(DIHE)=2206.719 E(IMPR)=66.306 E(VDW )=1693.817 E(ELEC)=-22961.675 | | E(HARM)=0.000 E(CDIH)=2.630 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18159.450 grad(E)=1.219 E(BOND)=585.261 E(ANGL)=221.102 | | E(DIHE)=2206.830 E(IMPR)=66.650 E(VDW )=1695.970 E(ELEC)=-22965.103 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=27.292 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18159.545 grad(E)=0.939 E(BOND)=585.076 E(ANGL)=221.222 | | E(DIHE)=2206.804 E(IMPR)=66.369 E(VDW )=1695.496 E(ELEC)=-22964.364 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.288 | | E(COUP)=0.000 E(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 =-18160.648 grad(E)=0.891 E(BOND)=586.023 E(ANGL)=220.908 | | E(DIHE)=2206.762 E(IMPR)=66.536 E(VDW )=1697.245 E(ELEC)=-22967.949 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=27.291 | | E(COUP)=0.000 E(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 =-18160.662 grad(E)=0.794 E(BOND)=585.902 E(ANGL)=220.924 | | E(DIHE)=2206.766 E(IMPR)=66.437 E(VDW )=1697.063 E(ELEC)=-22967.584 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=27.291 | | E(COUP)=0.000 E(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 =-18161.727 grad(E)=0.614 E(BOND)=586.600 E(ANGL)=220.751 | | E(DIHE)=2206.737 E(IMPR)=66.424 E(VDW )=1698.214 E(ELEC)=-22970.317 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=27.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18161.863 grad(E)=0.833 E(BOND)=587.055 E(ANGL)=220.727 | | E(DIHE)=2206.725 E(IMPR)=66.638 E(VDW )=1698.810 E(ELEC)=-22971.706 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=27.300 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18162.860 grad(E)=0.889 E(BOND)=587.915 E(ANGL)=220.560 | | E(DIHE)=2206.711 E(IMPR)=66.613 E(VDW )=1700.611 E(ELEC)=-22975.169 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=27.297 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18162.890 grad(E)=0.750 E(BOND)=587.755 E(ANGL)=220.563 | | E(DIHE)=2206.712 E(IMPR)=66.505 E(VDW )=1700.345 E(ELEC)=-22974.666 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=27.297 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18163.966 grad(E)=0.619 E(BOND)=587.652 E(ANGL)=220.367 | | E(DIHE)=2206.647 E(IMPR)=66.384 E(VDW )=1701.586 E(ELEC)=-22976.406 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=27.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18164.070 grad(E)=0.820 E(BOND)=587.699 E(ANGL)=220.348 | | E(DIHE)=2206.623 E(IMPR)=66.508 E(VDW )=1702.116 E(ELEC)=-22977.135 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=27.269 | | E(COUP)=0.000 E(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 =-18165.008 grad(E)=0.980 E(BOND)=587.607 E(ANGL)=220.416 | | E(DIHE)=2206.499 E(IMPR)=66.513 E(VDW )=1703.826 E(ELEC)=-22979.558 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=27.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18165.049 grad(E)=0.802 E(BOND)=587.588 E(ANGL)=220.381 | | E(DIHE)=2206.519 E(IMPR)=66.378 E(VDW )=1703.532 E(ELEC)=-22979.148 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18166.294 grad(E)=0.543 E(BOND)=587.625 E(ANGL)=220.554 | | E(DIHE)=2206.324 E(IMPR)=66.055 E(VDW )=1704.816 E(ELEC)=-22981.390 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=27.204 | | E(COUP)=0.000 E(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 =-18166.441 grad(E)=0.706 E(BOND)=587.780 E(ANGL)=220.730 | | E(DIHE)=2206.235 E(IMPR)=66.092 E(VDW )=1705.450 E(ELEC)=-22982.468 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=27.191 | | E(COUP)=0.000 E(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 =-18167.671 grad(E)=0.594 E(BOND)=587.889 E(ANGL)=221.157 | | E(DIHE)=2206.200 E(IMPR)=65.867 E(VDW )=1706.932 E(ELEC)=-22985.512 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=27.182 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18167.696 grad(E)=0.682 E(BOND)=587.957 E(ANGL)=221.261 | | E(DIHE)=2206.197 E(IMPR)=65.912 E(VDW )=1707.181 E(ELEC)=-22986.013 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=27.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18168.682 grad(E)=0.862 E(BOND)=587.401 E(ANGL)=221.215 | | E(DIHE)=2206.231 E(IMPR)=66.151 E(VDW )=1708.903 E(ELEC)=-22988.343 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=27.179 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18168.707 grad(E)=0.740 E(BOND)=587.435 E(ANGL)=221.195 | | E(DIHE)=2206.225 E(IMPR)=66.037 E(VDW )=1708.666 E(ELEC)=-22988.029 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=27.179 | | E(COUP)=0.000 E(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 =-18169.377 grad(E)=0.963 E(BOND)=586.750 E(ANGL)=221.023 | | E(DIHE)=2206.148 E(IMPR)=66.349 E(VDW )=1710.169 E(ELEC)=-22989.528 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=27.176 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18169.463 grad(E)=0.696 E(BOND)=586.880 E(ANGL)=221.036 | | E(DIHE)=2206.166 E(IMPR)=66.097 E(VDW )=1709.786 E(ELEC)=-22989.151 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=27.177 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18170.370 grad(E)=0.526 E(BOND)=586.560 E(ANGL)=220.768 | | E(DIHE)=2206.099 E(IMPR)=66.052 E(VDW )=1710.710 E(ELEC)=-22990.279 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=27.175 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18170.503 grad(E)=0.720 E(BOND)=586.491 E(ANGL)=220.689 | | E(DIHE)=2206.065 E(IMPR)=66.198 E(VDW )=1711.235 E(ELEC)=-22990.905 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=27.175 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18171.186 grad(E)=1.027 E(BOND)=587.032 E(ANGL)=220.669 | | E(DIHE)=2206.064 E(IMPR)=66.408 E(VDW )=1712.719 E(ELEC)=-22993.793 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=27.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18171.277 grad(E)=0.742 E(BOND)=586.849 E(ANGL)=220.644 | | E(DIHE)=2206.063 E(IMPR)=66.172 E(VDW )=1712.335 E(ELEC)=-22993.056 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18172.246 grad(E)=0.547 E(BOND)=587.612 E(ANGL)=220.767 | | E(DIHE)=2205.958 E(IMPR)=66.028 E(VDW )=1713.543 E(ELEC)=-22995.852 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=27.185 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18172.311 grad(E)=0.686 E(BOND)=587.943 E(ANGL)=220.862 | | E(DIHE)=2205.925 E(IMPR)=66.095 E(VDW )=1713.955 E(ELEC)=-22996.789 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(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 =-18172.998 grad(E)=0.982 E(BOND)=588.626 E(ANGL)=220.942 | | E(DIHE)=2205.845 E(IMPR)=66.233 E(VDW )=1715.410 E(ELEC)=-22999.710 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=27.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18173.034 grad(E)=0.792 E(BOND)=588.474 E(ANGL)=220.909 | | E(DIHE)=2205.859 E(IMPR)=66.095 E(VDW )=1715.139 E(ELEC)=-22999.173 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=27.182 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18173.940 grad(E)=0.500 E(BOND)=588.856 E(ANGL)=220.854 | | E(DIHE)=2205.901 E(IMPR)=65.698 E(VDW )=1716.324 E(ELEC)=-23001.217 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=27.169 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18174.001 grad(E)=0.611 E(BOND)=589.056 E(ANGL)=220.883 | | E(DIHE)=2205.917 E(IMPR)=65.676 E(VDW )=1716.729 E(ELEC)=-23001.903 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=27.165 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18174.835 grad(E)=0.444 E(BOND)=589.154 E(ANGL)=220.722 | | E(DIHE)=2205.937 E(IMPR)=65.551 E(VDW )=1717.595 E(ELEC)=-23003.417 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=27.144 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18175.039 grad(E)=0.631 E(BOND)=589.384 E(ANGL)=220.681 | | E(DIHE)=2205.961 E(IMPR)=65.642 E(VDW )=1718.296 E(ELEC)=-23004.618 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=27.127 | | 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= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-18175.944 grad(E)=0.797 E(BOND)=589.835 E(ANGL)=220.898 | | E(DIHE)=2206.002 E(IMPR)=65.741 E(VDW )=1720.036 E(ELEC)=-23008.037 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=27.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18175.959 grad(E)=0.703 E(BOND)=589.753 E(ANGL)=220.855 | | E(DIHE)=2205.995 E(IMPR)=65.667 E(VDW )=1719.835 E(ELEC)=-23007.649 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=27.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18176.763 grad(E)=0.802 E(BOND)=589.965 E(ANGL)=221.318 | | E(DIHE)=2206.016 E(IMPR)=65.533 E(VDW )=1721.559 E(ELEC)=-23010.711 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=27.088 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18176.776 grad(E)=0.709 E(BOND)=589.921 E(ANGL)=221.252 | | E(DIHE)=2206.013 E(IMPR)=65.484 E(VDW )=1721.365 E(ELEC)=-23010.371 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=27.090 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18177.699 grad(E)=0.590 E(BOND)=589.757 E(ANGL)=221.631 | | E(DIHE)=2205.932 E(IMPR)=65.316 E(VDW )=1722.948 E(ELEC)=-23012.860 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=27.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18177.715 grad(E)=0.669 E(BOND)=589.764 E(ANGL)=221.708 | | E(DIHE)=2205.921 E(IMPR)=65.353 E(VDW )=1723.186 E(ELEC)=-23013.230 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=27.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18178.419 grad(E)=0.784 E(BOND)=589.228 E(ANGL)=221.652 | | E(DIHE)=2205.998 E(IMPR)=65.388 E(VDW )=1724.740 E(ELEC)=-23015.061 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=27.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18178.436 grad(E)=0.674 E(BOND)=589.278 E(ANGL)=221.645 | | E(DIHE)=2205.987 E(IMPR)=65.314 E(VDW )=1724.530 E(ELEC)=-23014.818 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=27.107 | | E(COUP)=0.000 E(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 =-18179.249 grad(E)=0.487 E(BOND)=588.652 E(ANGL)=221.484 | | E(DIHE)=2205.979 E(IMPR)=65.025 E(VDW )=1725.857 E(ELEC)=-23015.928 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=27.126 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18179.263 grad(E)=0.550 E(BOND)=588.591 E(ANGL)=221.480 | | E(DIHE)=2205.979 E(IMPR)=65.032 E(VDW )=1726.054 E(ELEC)=-23016.090 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.130 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18180.022 grad(E)=0.409 E(BOND)=588.263 E(ANGL)=221.622 | | E(DIHE)=2205.835 E(IMPR)=64.927 E(VDW )=1727.083 E(ELEC)=-23017.429 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=27.147 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-18180.161 grad(E)=0.570 E(BOND)=588.177 E(ANGL)=221.793 | | E(DIHE)=2205.745 E(IMPR)=64.980 E(VDW )=1727.758 E(ELEC)=-23018.292 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=27.159 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-18180.861 grad(E)=0.841 E(BOND)=588.589 E(ANGL)=221.785 | | E(DIHE)=2205.823 E(IMPR)=65.213 E(VDW )=1729.343 E(ELEC)=-23021.279 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=27.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18180.897 grad(E)=0.680 E(BOND)=588.478 E(ANGL)=221.761 | | E(DIHE)=2205.807 E(IMPR)=65.077 E(VDW )=1729.052 E(ELEC)=-23020.738 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=27.190 | | E(COUP)=0.000 E(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 =-18181.581 grad(E)=0.650 E(BOND)=588.990 E(ANGL)=221.535 | | E(DIHE)=2205.789 E(IMPR)=65.033 E(VDW )=1730.409 E(ELEC)=-23023.052 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=27.237 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18181.584 grad(E)=0.606 E(BOND)=588.945 E(ANGL)=221.543 | | E(DIHE)=2205.790 E(IMPR)=65.008 E(VDW )=1730.320 E(ELEC)=-23022.902 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18182.234 grad(E)=0.526 E(BOND)=589.083 E(ANGL)=221.205 | | E(DIHE)=2205.647 E(IMPR)=64.949 E(VDW )=1731.404 E(ELEC)=-23024.305 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=27.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18182.257 grad(E)=0.630 E(BOND)=589.142 E(ANGL)=221.146 | | E(DIHE)=2205.616 E(IMPR)=65.007 E(VDW )=1731.651 E(ELEC)=-23024.621 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=27.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18182.822 grad(E)=0.733 E(BOND)=589.279 E(ANGL)=221.019 | | E(DIHE)=2205.448 E(IMPR)=65.016 E(VDW )=1733.048 E(ELEC)=-23026.497 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=27.332 | | E(COUP)=0.000 E(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 =-18182.836 grad(E)=0.627 E(BOND)=589.243 E(ANGL)=221.025 | | E(DIHE)=2205.471 E(IMPR)=64.955 E(VDW )=1732.855 E(ELEC)=-23026.240 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=27.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18183.527 grad(E)=0.480 E(BOND)=589.495 E(ANGL)=221.196 | | E(DIHE)=2205.316 E(IMPR)=64.899 E(VDW )=1734.012 E(ELEC)=-23028.301 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=27.344 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18183.557 grad(E)=0.581 E(BOND)=589.597 E(ANGL)=221.264 | | E(DIHE)=2205.278 E(IMPR)=64.962 E(VDW )=1734.312 E(ELEC)=-23028.828 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=27.349 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18184.091 grad(E)=0.746 E(BOND)=590.147 E(ANGL)=221.478 | | E(DIHE)=2205.179 E(IMPR)=65.121 E(VDW )=1735.492 E(ELEC)=-23031.344 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=27.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18184.101 grad(E)=0.653 E(BOND)=590.066 E(ANGL)=221.442 | | E(DIHE)=2205.190 E(IMPR)=65.056 E(VDW )=1735.349 E(ELEC)=-23031.042 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=27.355 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18184.701 grad(E)=0.473 E(BOND)=590.486 E(ANGL)=221.558 | | E(DIHE)=2205.196 E(IMPR)=64.897 E(VDW )=1736.377 E(ELEC)=-23033.060 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=27.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18184.708 grad(E)=0.523 E(BOND)=590.550 E(ANGL)=221.581 | | E(DIHE)=2205.197 E(IMPR)=64.915 E(VDW )=1736.498 E(ELEC)=-23033.295 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=27.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18185.300 grad(E)=0.366 E(BOND)=590.363 E(ANGL)=221.312 | | E(DIHE)=2205.171 E(IMPR)=64.938 E(VDW )=1737.257 E(ELEC)=-23034.210 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=27.365 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18185.531 grad(E)=0.506 E(BOND)=590.315 E(ANGL)=221.117 | | E(DIHE)=2205.146 E(IMPR)=65.095 E(VDW )=1738.121 E(ELEC)=-23035.231 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18186.185 grad(E)=0.676 E(BOND)=590.131 E(ANGL)=220.789 | | E(DIHE)=2205.094 E(IMPR)=65.413 E(VDW )=1739.540 E(ELEC)=-23037.012 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18186.201 grad(E)=0.581 E(BOND)=590.125 E(ANGL)=220.814 | | E(DIHE)=2205.100 E(IMPR)=65.322 E(VDW )=1739.346 E(ELEC)=-23036.773 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=27.362 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-18186.618 grad(E)=0.747 E(BOND)=590.263 E(ANGL)=220.731 | | E(DIHE)=2205.122 E(IMPR)=65.452 E(VDW )=1740.535 E(ELEC)=-23038.578 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=27.342 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-18186.687 grad(E)=0.520 E(BOND)=590.190 E(ANGL)=220.730 | | E(DIHE)=2205.115 E(IMPR)=65.299 E(VDW )=1740.207 E(ELEC)=-23038.086 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=27.347 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18187.211 grad(E)=0.404 E(BOND)=590.184 E(ANGL)=220.802 | | E(DIHE)=2205.083 E(IMPR)=65.325 E(VDW )=1740.901 E(ELEC)=-23039.386 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=27.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18187.279 grad(E)=0.550 E(BOND)=590.241 E(ANGL)=220.875 | | E(DIHE)=2205.068 E(IMPR)=65.434 E(VDW )=1741.260 E(ELEC)=-23040.051 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=27.338 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18187.710 grad(E)=0.720 E(BOND)=590.092 E(ANGL)=221.022 | | E(DIHE)=2205.096 E(IMPR)=65.509 E(VDW )=1742.368 E(ELEC)=-23041.712 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=27.351 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18187.745 grad(E)=0.555 E(BOND)=590.099 E(ANGL)=220.976 | | E(DIHE)=2205.089 E(IMPR)=65.411 E(VDW )=1742.130 E(ELEC)=-23041.359 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=27.348 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18188.299 grad(E)=0.426 E(BOND)=589.785 E(ANGL)=220.936 | | E(DIHE)=2205.107 E(IMPR)=65.210 E(VDW )=1743.032 E(ELEC)=-23042.264 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=27.368 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18188.320 grad(E)=0.511 E(BOND)=589.739 E(ANGL)=220.945 | | E(DIHE)=2205.113 E(IMPR)=65.221 E(VDW )=1743.249 E(ELEC)=-23042.478 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=27.372 | | E(COUP)=0.000 E(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 =-18188.883 grad(E)=0.454 E(BOND)=589.652 E(ANGL)=220.749 | | E(DIHE)=2205.089 E(IMPR)=65.118 E(VDW )=1744.196 E(ELEC)=-23043.587 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=27.382 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18188.898 grad(E)=0.531 E(BOND)=589.661 E(ANGL)=220.727 | | E(DIHE)=2205.086 E(IMPR)=65.146 E(VDW )=1744.378 E(ELEC)=-23043.797 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=27.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18189.256 grad(E)=0.826 E(BOND)=590.069 E(ANGL)=220.612 | | E(DIHE)=2205.145 E(IMPR)=65.367 E(VDW )=1745.415 E(ELEC)=-23045.814 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=27.370 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18189.317 grad(E)=0.581 E(BOND)=589.929 E(ANGL)=220.624 | | E(DIHE)=2205.128 E(IMPR)=65.200 E(VDW )=1745.128 E(ELEC)=-23045.260 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18189.809 grad(E)=0.428 E(BOND)=590.367 E(ANGL)=220.628 | | E(DIHE)=2205.144 E(IMPR)=65.173 E(VDW )=1745.860 E(ELEC)=-23046.944 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=27.359 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18189.825 grad(E)=0.504 E(BOND)=590.482 E(ANGL)=220.643 | | E(DIHE)=2205.148 E(IMPR)=65.216 E(VDW )=1746.018 E(ELEC)=-23047.303 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=27.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18190.274 grad(E)=0.459 E(BOND)=590.743 E(ANGL)=220.687 | | E(DIHE)=2205.075 E(IMPR)=65.261 E(VDW )=1746.677 E(ELEC)=-23048.647 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=27.348 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18190.288 grad(E)=0.545 E(BOND)=590.816 E(ANGL)=220.707 | | E(DIHE)=2205.060 E(IMPR)=65.319 E(VDW )=1746.818 E(ELEC)=-23048.930 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=27.346 | | E(COUP)=0.000 E(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 =-18190.788 grad(E)=0.419 E(BOND)=591.000 E(ANGL)=220.705 | | E(DIHE)=2204.991 E(IMPR)=65.321 E(VDW )=1747.565 E(ELEC)=-23050.235 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=27.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18190.791 grad(E)=0.451 E(BOND)=591.026 E(ANGL)=220.711 | | E(DIHE)=2204.985 E(IMPR)=65.341 E(VDW )=1747.628 E(ELEC)=-23050.344 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=27.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18191.270 grad(E)=0.339 E(BOND)=590.941 E(ANGL)=220.670 | | E(DIHE)=2204.888 E(IMPR)=65.235 E(VDW )=1748.131 E(ELEC)=-23051.008 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=27.324 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18191.353 grad(E)=0.471 E(BOND)=590.961 E(ANGL)=220.689 | | E(DIHE)=2204.829 E(IMPR)=65.256 E(VDW )=1748.451 E(ELEC)=-23051.422 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=27.313 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18191.616 grad(E)=0.836 E(BOND)=590.893 E(ANGL)=220.822 | | E(DIHE)=2204.668 E(IMPR)=65.409 E(VDW )=1749.300 E(ELEC)=-23052.576 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=27.267 | | E(COUP)=0.000 E(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 =-18191.720 grad(E)=0.522 E(BOND)=590.880 E(ANGL)=220.753 | | E(DIHE)=2204.723 E(IMPR)=65.225 E(VDW )=1749.002 E(ELEC)=-23052.176 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=27.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18192.137 grad(E)=0.408 E(BOND)=590.772 E(ANGL)=220.882 | | E(DIHE)=2204.702 E(IMPR)=65.089 E(VDW )=1749.518 E(ELEC)=-23052.931 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=27.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18192.145 grad(E)=0.466 E(BOND)=590.768 E(ANGL)=220.911 | | E(DIHE)=2204.699 E(IMPR)=65.101 E(VDW )=1749.602 E(ELEC)=-23053.052 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=27.247 | | E(COUP)=0.000 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 655504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18192.597 grad(E)=0.328 E(BOND)=590.583 E(ANGL)=220.873 | | E(DIHE)=2204.772 E(IMPR)=64.984 E(VDW )=1749.933 E(ELEC)=-23053.534 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.230 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18192.655 grad(E)=0.432 E(BOND)=590.537 E(ANGL)=220.887 | | E(DIHE)=2204.812 E(IMPR)=65.005 E(VDW )=1750.106 E(ELEC)=-23053.779 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=27.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18193.109 grad(E)=0.449 E(BOND)=590.178 E(ANGL)=220.616 | | E(DIHE)=2204.731 E(IMPR)=65.115 E(VDW )=1750.395 E(ELEC)=-23053.970 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=27.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18193.110 grad(E)=0.468 E(BOND)=590.168 E(ANGL)=220.608 | | E(DIHE)=2204.727 E(IMPR)=65.129 E(VDW )=1750.408 E(ELEC)=-23053.978 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=27.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18193.378 grad(E)=0.676 E(BOND)=589.905 E(ANGL)=220.433 | | E(DIHE)=2204.658 E(IMPR)=65.208 E(VDW )=1750.731 E(ELEC)=-23054.181 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=27.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-18193.433 grad(E)=0.460 E(BOND)=589.958 E(ANGL)=220.469 | | E(DIHE)=2204.678 E(IMPR)=65.094 E(VDW )=1750.636 E(ELEC)=-23054.123 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=27.230 | | E(COUP)=0.000 E(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 =-18193.837 grad(E)=0.362 E(BOND)=589.894 E(ANGL)=220.535 | | E(DIHE)=2204.655 E(IMPR)=64.946 E(VDW )=1750.879 E(ELEC)=-23054.581 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=27.243 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18193.880 grad(E)=0.479 E(BOND)=589.907 E(ANGL)=220.590 | | E(DIHE)=2204.647 E(IMPR)=64.944 E(VDW )=1750.990 E(ELEC)=-23054.783 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=27.249 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18194.083 grad(E)=0.767 E(BOND)=590.218 E(ANGL)=220.702 | | E(DIHE)=2204.660 E(IMPR)=65.078 E(VDW )=1751.290 E(ELEC)=-23055.808 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(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 =-18194.169 grad(E)=0.469 E(BOND)=590.084 E(ANGL)=220.646 | | E(DIHE)=2204.655 E(IMPR)=64.917 E(VDW )=1751.182 E(ELEC)=-23055.448 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=27.250 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18194.555 grad(E)=0.324 E(BOND)=590.299 E(ANGL)=220.614 | | E(DIHE)=2204.711 E(IMPR)=64.806 E(VDW )=1751.304 E(ELEC)=-23056.058 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=27.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18194.618 grad(E)=0.433 E(BOND)=590.479 E(ANGL)=220.628 | | E(DIHE)=2204.745 E(IMPR)=64.813 E(VDW )=1751.380 E(ELEC)=-23056.420 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=27.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18194.892 grad(E)=0.632 E(BOND)=590.503 E(ANGL)=220.541 | | E(DIHE)=2204.739 E(IMPR)=64.824 E(VDW )=1751.492 E(ELEC)=-23056.735 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=27.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18194.914 grad(E)=0.489 E(BOND)=590.484 E(ANGL)=220.550 | | E(DIHE)=2204.739 E(IMPR)=64.767 E(VDW )=1751.467 E(ELEC)=-23056.668 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=27.190 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18195.256 grad(E)=0.349 E(BOND)=590.419 E(ANGL)=220.434 | | E(DIHE)=2204.719 E(IMPR)=64.755 E(VDW )=1751.514 E(ELEC)=-23056.825 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=27.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18195.264 grad(E)=0.402 E(BOND)=590.421 E(ANGL)=220.420 | | E(DIHE)=2204.715 E(IMPR)=64.783 E(VDW )=1751.524 E(ELEC)=-23056.853 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=27.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18195.599 grad(E)=0.310 E(BOND)=590.567 E(ANGL)=220.292 | | E(DIHE)=2204.772 E(IMPR)=64.777 E(VDW )=1751.541 E(ELEC)=-23057.234 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=27.117 | | E(COUP)=0.000 E(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 =-18195.673 grad(E)=0.443 E(BOND)=590.724 E(ANGL)=220.228 | | E(DIHE)=2204.815 E(IMPR)=64.855 E(VDW )=1751.558 E(ELEC)=-23057.512 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=27.096 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18196.008 grad(E)=0.518 E(BOND)=591.302 E(ANGL)=220.181 | | E(DIHE)=2204.752 E(IMPR)=64.948 E(VDW )=1751.602 E(ELEC)=-23058.407 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=27.050 | | E(COUP)=0.000 E(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 =-18196.019 grad(E)=0.434 E(BOND)=591.200 E(ANGL)=220.180 | | E(DIHE)=2204.761 E(IMPR)=64.896 E(VDW )=1751.594 E(ELEC)=-23058.271 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=27.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18196.384 grad(E)=0.349 E(BOND)=591.380 E(ANGL)=220.268 | | E(DIHE)=2204.712 E(IMPR)=64.862 E(VDW )=1751.595 E(ELEC)=-23058.811 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=27.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18196.388 grad(E)=0.385 E(BOND)=591.412 E(ANGL)=220.285 | | E(DIHE)=2204.706 E(IMPR)=64.877 E(VDW )=1751.595 E(ELEC)=-23058.874 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=27.016 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18196.746 grad(E)=0.309 E(BOND)=590.879 E(ANGL)=220.400 | | E(DIHE)=2204.691 E(IMPR)=64.735 E(VDW )=1751.560 E(ELEC)=-23058.590 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=26.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18196.768 grad(E)=0.386 E(BOND)=590.740 E(ANGL)=220.454 | | E(DIHE)=2204.688 E(IMPR)=64.729 E(VDW )=1751.551 E(ELEC)=-23058.500 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=26.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-18196.976 grad(E)=0.713 E(BOND)=590.138 E(ANGL)=220.486 | | E(DIHE)=2204.644 E(IMPR)=64.926 E(VDW )=1751.449 E(ELEC)=-23058.121 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=26.953 | | E(COUP)=0.000 E(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 =-18197.030 grad(E)=0.478 E(BOND)=590.302 E(ANGL)=220.462 | | E(DIHE)=2204.657 E(IMPR)=64.788 E(VDW )=1751.479 E(ELEC)=-23058.240 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=26.961 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18197.340 grad(E)=0.320 E(BOND)=590.117 E(ANGL)=220.534 | | E(DIHE)=2204.630 E(IMPR)=64.751 E(VDW )=1751.375 E(ELEC)=-23058.235 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=26.953 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18197.352 grad(E)=0.378 E(BOND)=590.091 E(ANGL)=220.560 | | E(DIHE)=2204.624 E(IMPR)=64.775 E(VDW )=1751.352 E(ELEC)=-23058.234 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=26.951 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.196 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.269 E(NOE)= 3.605 ========== spectrum 1 restraint 1123 ========== set-i-atoms 97 THR HN set-j-atoms 98 GLU HB1 98 GLU HB2 R= 5.239 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.289 E(NOE)= 4.168 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.829 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.831 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.098 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.196 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.902 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 195 ========== set-i-atoms 35 LYS HG1 set-j-atoms 38 VAL HG21 38 VAL HG22 38 VAL HG23 R= 6.020 NOE= 0.00 (- 0.00/+ 5.92) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.404 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 469 ========== set-i-atoms 95 PRO HB1 set-j-atoms 96 VAL HN R= 3.728 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.793 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.136 E(NOE)= 0.925 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.596 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.269 E(NOE)= 3.605 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.527 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.197 E(NOE)= 1.947 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.562 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 1123 ========== set-i-atoms 97 THR HN set-j-atoms 98 GLU HB1 98 GLU HB2 R= 5.239 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.289 E(NOE)= 4.168 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 15 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 15 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.218504E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.583 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.583411 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 70 N | 70 CA ) 1.408 1.458 -0.050 0.630 250.000 ( 81 N | 81 CA ) 1.391 1.458 -0.067 1.122 250.000 ( 90 C | 91 N ) 1.274 1.329 -0.055 0.750 250.000 ( 95 C | 96 N ) 1.255 1.329 -0.074 1.380 250.000 ( 97 N | 97 CA ) 1.393 1.458 -0.065 1.055 250.000 ( 98 N | 98 CA ) 1.407 1.458 -0.051 0.653 250.000 ( 99 N | 99 CA ) 1.394 1.458 -0.064 1.026 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192192E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.515 111.140 -5.625 2.409 250.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.886 125.190 -5.303 0.428 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.561 120.002 -5.440 0.451 50.000 ( 34 HN | 34 N | 34 CA ) 113.589 119.237 -5.648 0.486 50.000 ( 34 CB | 34 CG | 34 HG ) 103.044 109.249 -6.205 0.586 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.860 108.128 5.732 0.500 50.000 ( 40 CB | 40 OG | 40 HG ) 104.164 109.497 -5.333 0.433 50.000 ( 42 N | 42 CA | 42 C ) 105.193 111.140 -5.947 2.693 250.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.126 120.002 -5.876 0.526 50.000 ( 74 C | 75 N | 75 HN ) 124.411 119.249 5.162 0.406 50.000 ( 78 N | 78 CA | 78 HA ) 100.645 108.051 -7.405 0.835 50.000 ( 78 HA | 78 CA | 78 C ) 101.533 108.991 -7.459 0.847 50.000 ( 78 CB | 78 CA | 78 C ) 114.566 109.075 5.491 2.296 250.000 ( 79 N | 79 CA | 79 C ) 105.352 111.140 -5.788 2.551 250.000 ( 81 HN | 81 N | 81 CA ) 113.078 119.237 -6.159 0.578 50.000 ( 80 C | 81 N | 81 HN ) 124.357 119.249 5.108 0.397 50.000 ( 91 CA | 91 CB | 91 HB ) 102.778 108.278 -5.499 0.461 50.000 ( 93 N | 93 CA | 93 C ) 103.082 111.140 -8.057 4.944 250.000 ( 97 CB | 97 CA | 97 C ) 114.247 109.075 5.171 2.036 250.000 ( 98 CA | 98 CB | 98 HB2 ) 99.874 109.283 -9.410 1.349 50.000 ( 98 HB2 | 98 CB | 98 CG ) 103.416 108.724 -5.307 0.429 50.000 ( 99 HN | 99 N | 99 CA ) 113.928 119.237 -5.309 0.429 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.082 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08201 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.765 180.000 6.235 1.184 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.554 180.000 5.446 0.904 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.942 180.000 5.058 0.779 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 172.970 180.000 7.030 1.506 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.719 180.000 5.281 0.850 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -170.209 180.000 -9.791 2.920 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -168.458 180.000 -11.542 4.058 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 168.178 180.000 11.822 4.257 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -169.303 180.000 -10.697 3.486 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.730 180.000 7.270 1.610 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.440 180.000 -6.560 1.311 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -171.074 180.000 -8.926 2.427 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.470 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.47044 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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: 1586 atoms have been selected out of 4880 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4880 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 159834 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3523.344 grad(E)=2.842 E(BOND)=60.816 E(ANGL)=178.057 | | E(DIHE)=440.925 E(IMPR)=64.775 E(VDW )=-409.719 E(ELEC)=-3887.679 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=26.951 | | 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 | ------------------------------------------------------------------------------- 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: 1586 atoms have been selected out of 4880 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_4.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= 4880 current= 0 HEAP: maximum use= 2471802 current use= 822672 X-PLOR: total CPU time= 903.9200 s X-PLOR: entry time at 08:09:50 12-Jan-04 X-PLOR: exit time at 08:24:56 12-Jan-04