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: 10-Sep-04 16:32:21 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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/volkman/at3g51030/9valid/c84/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:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_12.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1297.62 COOR>REMARK E-NOE_restraints: 42.5448 COOR>REMARK E-CDIH_restraints: 5.60683 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.407551E-02 COOR>REMARK RMS-CDIH_restraints: 0.705311 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 1 27 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:10-Sep-04 16:23:13 created by user: COOR>ATOM 1 HA MET 1 1.957 -0.965 -1.715 1.00 0.00 COOR>ATOM 2 CB MET 1 1.519 1.082 -2.174 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:03:17 $ X-PLOR>!$RCSfile: waterrefine12.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.359000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.775000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.002000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.722000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 62.901000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.285000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1966(MAXA= 36000) NBOND= 1988(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1966(MAXA= 36000) NBOND= 1988(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1969(MAXA= 36000) NBOND= 1990(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1978(MAXA= 36000) NBOND= 1996(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1978(MAXA= 36000) NBOND= 1996(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2161(MAXA= 36000) NBOND= 2118(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 195(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2550(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2263(MAXA= 36000) NBOND= 2186(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2911(MAXA= 36000) NBOND= 2618(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2335(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2666(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2702(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2702(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2702(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2395(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 273(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2404(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3052(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2284(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2284(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2284(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2752(MAXA= 36000) NBOND= 2512(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3400(MAXA= 36000) NBOND= 2944(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 608(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2890(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3538(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3175(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 4011(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 4227(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3382(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4030(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 3038(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3470(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3772(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 4426(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 4480(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4141(MAXA= 36000) NBOND= 3438(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4789(MAXA= 36000) NBOND= 3870(MAXB= 36000) NTHETA= 4549(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3452(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3884(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3452(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3884(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3456(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4816(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4558(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3590(MAXB= 36000) NTHETA= 4409(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4022(MAXB= 36000) NTHETA= 4625(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4555(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 4471(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4146(MAXB= 36000) NTHETA= 4687(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 4480(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4696(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 4480(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4696(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4719(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4564(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4332(MAXB= 36000) NTHETA= 4780(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4364(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4050(MAXB= 36000) NTHETA= 4639(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4482(MAXB= 36000) NTHETA= 4855(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4050(MAXB= 36000) NTHETA= 4639(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4482(MAXB= 36000) NTHETA= 4855(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4058(MAXB= 36000) NTHETA= 4643(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5719(MAXA= 36000) NBOND= 4490(MAXB= 36000) NTHETA= 4859(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5173(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4677(MAXT= 36000) NGRP= 1199(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4558(MAXB= 36000) NTHETA= 4893(MAXT= 36000) NGRP= 1415(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4246(MAXB= 36000) NTHETA= 4737(MAXT= 36000) NGRP= 1259(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6001(MAXA= 36000) NBOND= 4678(MAXB= 36000) NTHETA= 4953(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4278(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4710(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4278(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4710(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4278(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4710(MAXB= 36000) NTHETA= 4969(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5473(MAXA= 36000) NBOND= 4326(MAXB= 36000) NTHETA= 4777(MAXT= 36000) NGRP= 1299(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6121(MAXA= 36000) NBOND= 4758(MAXB= 36000) NTHETA= 4993(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4360(MAXB= 36000) NTHETA= 4794(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4792(MAXB= 36000) NTHETA= 5010(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4360(MAXB= 36000) NTHETA= 4794(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4792(MAXB= 36000) NTHETA= 5010(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4360(MAXB= 36000) NTHETA= 4794(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4792(MAXB= 36000) NTHETA= 5010(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4360(MAXB= 36000) NTHETA= 4794(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4792(MAXB= 36000) NTHETA= 5010(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5635(MAXA= 36000) NBOND= 4434(MAXB= 36000) NTHETA= 4831(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6283(MAXA= 36000) NBOND= 4866(MAXB= 36000) NTHETA= 5047(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4546(MAXB= 36000) NTHETA= 4887(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6451(MAXA= 36000) NBOND= 4978(MAXB= 36000) NTHETA= 5103(MAXT= 36000) NGRP= 1625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4552(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4984(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4552(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4984(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4552(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4984(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4556(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4988(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 4904(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5012(MAXB= 36000) NTHETA= 5120(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 4904(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 4904(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5854 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/volkman/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5854 SELRPN: 3 atoms have been selected out of 5854 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 6 atoms have been selected out of 5854 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 2 atoms have been selected out of 5854 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5854 SELRPN: 1 atoms have been selected out of 5854 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/volkman/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 551624 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9896.933 grad(E)=71.277 E(BOND)=145.115 E(ANGL)=87.012 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2374.518 E(ELEC)=-13564.428 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9986.417 grad(E)=71.066 E(BOND)=149.268 E(ANGL)=93.231 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2366.357 E(ELEC)=-13656.123 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10135.774 grad(E)=70.962 E(BOND)=242.563 E(ANGL)=227.657 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2336.911 E(ELEC)=-14003.756 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10310.755 grad(E)=70.801 E(BOND)=372.659 E(ANGL)=147.131 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2313.474 E(ELEC)=-14204.870 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10388.702 grad(E)=70.845 E(BOND)=621.484 E(ANGL)=96.621 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2287.063 E(ELEC)=-14454.721 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10632.315 grad(E)=70.791 E(BOND)=665.547 E(ANGL)=99.103 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2284.319 E(ELEC)=-14742.136 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10790.206 grad(E)=71.049 E(BOND)=988.332 E(ANGL)=120.340 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2294.635 E(ELEC)=-15254.363 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11194.162 grad(E)=71.493 E(BOND)=839.453 E(ANGL)=188.729 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2327.242 E(ELEC)=-15610.436 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11194.221 grad(E)=71.474 E(BOND)=839.479 E(ANGL)=185.234 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2326.498 E(ELEC)=-15606.282 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11626.035 grad(E)=71.169 E(BOND)=813.636 E(ANGL)=175.998 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2357.869 E(ELEC)=-16034.389 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11626.512 grad(E)=71.140 E(BOND)=809.767 E(ANGL)=168.074 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2355.955 E(ELEC)=-16021.159 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11800.374 grad(E)=70.932 E(BOND)=541.098 E(ANGL)=144.334 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2340.243 E(ELEC)=-15886.899 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11811.383 grad(E)=70.806 E(BOND)=578.967 E(ANGL)=119.369 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2342.866 E(ELEC)=-15913.437 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11888.245 grad(E)=70.736 E(BOND)=484.686 E(ANGL)=100.440 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2338.598 E(ELEC)=-15872.820 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11911.451 grad(E)=70.795 E(BOND)=422.448 E(ANGL)=105.139 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2335.201 E(ELEC)=-15835.089 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11977.769 grad(E)=70.859 E(BOND)=349.824 E(ANGL)=201.815 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2315.964 E(ELEC)=-15906.223 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11983.591 grad(E)=70.781 E(BOND)=362.202 E(ANGL)=164.074 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2319.812 E(ELEC)=-15890.529 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12084.955 grad(E)=70.762 E(BOND)=316.888 E(ANGL)=162.773 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2312.241 E(ELEC)=-15937.708 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551749 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-12187.672 grad(E)=70.924 E(BOND)=324.496 E(ANGL)=173.519 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2304.858 E(ELEC)=-16051.396 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12377.630 grad(E)=71.077 E(BOND)=500.742 E(ANGL)=150.385 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2278.062 E(ELEC)=-16367.670 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12378.553 grad(E)=71.040 E(BOND)=483.952 E(ANGL)=144.961 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2278.897 E(ELEC)=-16347.214 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12542.861 grad(E)=70.783 E(BOND)=702.542 E(ANGL)=108.629 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2243.145 E(ELEC)=-16658.028 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12546.178 grad(E)=70.753 E(BOND)=663.738 E(ANGL)=102.269 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2246.804 E(ELEC)=-16619.840 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12598.935 grad(E)=70.717 E(BOND)=617.138 E(ANGL)=104.681 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2241.799 E(ELEC)=-16623.404 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-12616.783 grad(E)=70.764 E(BOND)=594.455 E(ANGL)=117.794 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2237.148 E(ELEC)=-16627.031 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12692.481 grad(E)=70.800 E(BOND)=470.191 E(ANGL)=121.770 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2238.926 E(ELEC)=-16584.218 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12692.767 grad(E)=70.816 E(BOND)=463.790 E(ANGL)=124.859 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2239.172 E(ELEC)=-16581.439 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12802.245 grad(E)=70.761 E(BOND)=419.231 E(ANGL)=131.055 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2258.255 E(ELEC)=-16671.637 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12823.182 grad(E)=70.818 E(BOND)=422.290 E(ANGL)=152.780 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2278.718 E(ELEC)=-16737.821 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-12822.579 grad(E)=71.219 E(BOND)=417.760 E(ANGL)=198.186 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2296.543 E(ELEC)=-16795.919 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-12886.119 grad(E)=70.760 E(BOND)=410.089 E(ANGL)=122.624 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2286.118 E(ELEC)=-16765.802 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-12956.313 grad(E)=70.713 E(BOND)=436.938 E(ANGL)=112.028 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2295.205 E(ELEC)=-16861.334 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552057 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-13010.997 grad(E)=70.809 E(BOND)=561.336 E(ANGL)=127.052 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2323.063 E(ELEC)=-17083.298 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-13014.139 grad(E)=70.762 E(BOND)=531.482 E(ANGL)=118.383 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2317.146 E(ELEC)=-17042.001 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-13090.263 grad(E)=70.871 E(BOND)=706.520 E(ANGL)=146.263 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2367.128 E(ELEC)=-17371.025 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-13097.713 grad(E)=70.790 E(BOND)=651.995 E(ANGL)=128.625 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2352.467 E(ELEC)=-17291.651 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13215.474 grad(E)=70.744 E(BOND)=574.542 E(ANGL)=104.316 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2389.865 E(ELEC)=-17345.047 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-13228.382 grad(E)=70.824 E(BOND)=555.980 E(ANGL)=113.607 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2411.720 E(ELEC)=-17370.539 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-13260.205 grad(E)=70.944 E(BOND)=565.805 E(ANGL)=190.829 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2502.214 E(ELEC)=-17579.904 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-13306.724 grad(E)=70.749 E(BOND)=537.448 E(ANGL)=128.563 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2460.028 E(ELEC)=-17493.614 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 552378 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 =-13306.724 grad(E)=70.749 E(BOND)=537.448 E(ANGL)=128.563 | | E(DIHE)=993.222 E(IMPR)=19.477 E(VDW )=2460.028 E(ELEC)=-17493.614 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13375.122 grad(E)=66.107 E(BOND)=536.165 E(ANGL)=128.390 | | E(DIHE)=993.200 E(IMPR)=19.470 E(VDW )=2393.113 E(ELEC)=-17493.602 | | E(HARM)=0.001 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=42.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13823.032 grad(E)=36.965 E(BOND)=525.357 E(ANGL)=126.970 | | E(DIHE)=993.001 E(IMPR)=19.409 E(VDW )=1957.295 E(ELEC)=-17493.455 | | E(HARM)=0.057 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=42.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14168.744 grad(E)=17.254 E(BOND)=510.668 E(ANGL)=125.236 | | E(DIHE)=992.671 E(IMPR)=19.319 E(VDW )=1626.131 E(ELEC)=-17493.112 | | E(HARM)=0.334 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=44.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14321.425 grad(E)=11.033 E(BOND)=497.849 E(ANGL)=124.132 | | E(DIHE)=992.307 E(IMPR)=19.236 E(VDW )=1482.145 E(ELEC)=-17492.633 | | E(HARM)=0.870 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=49.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14390.396 grad(E)=9.361 E(BOND)=486.270 E(ANGL)=123.788 | | E(DIHE)=991.897 E(IMPR)=19.159 E(VDW )=1415.486 E(ELEC)=-17492.006 | | E(HARM)=1.718 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=58.359 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14449.765 grad(E)=7.855 E(BOND)=448.807 E(ANGL)=119.010 | | E(DIHE)=991.357 E(IMPR)=18.811 E(VDW )=1398.153 E(ELEC)=-17489.919 | | E(HARM)=1.795 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=57.767 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-14579.366 grad(E)=5.716 E(BOND)=398.821 E(ANGL)=114.067 | | E(DIHE)=988.760 E(IMPR)=17.429 E(VDW )=1320.468 E(ELEC)=-17479.864 | | E(HARM)=2.878 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=55.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-14694.053 grad(E)=4.441 E(BOND)=372.070 E(ANGL)=112.701 | | E(DIHE)=986.292 E(IMPR)=15.981 E(VDW )=1254.815 E(ELEC)=-17493.233 | | E(HARM)=3.758 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=50.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14794.768 grad(E)=6.653 E(BOND)=411.753 E(ANGL)=129.637 | | E(DIHE)=981.185 E(IMPR)=15.237 E(VDW )=1133.942 E(ELEC)=-17521.350 | | E(HARM)=7.703 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=42.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-14989.769 grad(E)=6.422 E(BOND)=392.561 E(ANGL)=198.072 | | E(DIHE)=972.866 E(IMPR)=23.448 E(VDW )=982.536 E(ELEC)=-17623.145 | | E(HARM)=20.920 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=29.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14991.505 grad(E)=5.857 E(BOND)=383.215 E(ANGL)=188.665 | | E(DIHE)=973.531 E(IMPR)=22.533 E(VDW )=993.505 E(ELEC)=-17614.495 | | E(HARM)=19.413 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=30.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15135.382 grad(E)=5.323 E(BOND)=346.800 E(ANGL)=223.241 | | E(DIHE)=967.093 E(IMPR)=30.235 E(VDW )=903.089 E(ELEC)=-17683.721 | | E(HARM)=35.392 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=26.157 | | E(COUP)=0.000 E(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 =-15135.549 grad(E)=5.157 E(BOND)=344.767 E(ANGL)=221.226 | | E(DIHE)=967.290 E(IMPR)=29.917 E(VDW )=905.682 E(ELEC)=-17681.462 | | E(HARM)=34.757 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=26.269 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15250.379 grad(E)=4.476 E(BOND)=341.305 E(ANGL)=246.434 | | E(DIHE)=962.832 E(IMPR)=37.587 E(VDW )=858.381 E(ELEC)=-17783.915 | | E(HARM)=50.670 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=24.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15250.763 grad(E)=4.703 E(BOND)=345.957 E(ANGL)=248.945 | | E(DIHE)=962.579 E(IMPR)=38.124 E(VDW )=855.790 E(ELEC)=-17790.178 | | E(HARM)=51.799 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=24.854 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15344.360 grad(E)=4.669 E(BOND)=393.255 E(ANGL)=257.725 | | E(DIHE)=960.144 E(IMPR)=43.564 E(VDW )=822.430 E(ELEC)=-17919.387 | | E(HARM)=68.720 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=24.206 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15344.360 grad(E)=4.668 E(BOND)=393.242 E(ANGL)=257.722 | | E(DIHE)=960.145 E(IMPR)=43.564 E(VDW )=822.434 E(ELEC)=-17919.373 | | E(HARM)=68.718 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=24.206 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15440.876 grad(E)=4.090 E(BOND)=415.922 E(ANGL)=243.945 | | E(DIHE)=957.730 E(IMPR)=48.730 E(VDW )=791.320 E(ELEC)=-18013.633 | | E(HARM)=87.558 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=25.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15441.048 grad(E)=4.246 E(BOND)=419.766 E(ANGL)=244.122 | | E(DIHE)=957.630 E(IMPR)=48.993 E(VDW )=790.079 E(ELEC)=-18017.778 | | E(HARM)=88.493 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=25.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15520.656 grad(E)=4.112 E(BOND)=421.856 E(ANGL)=231.861 | | E(DIHE)=955.606 E(IMPR)=52.442 E(VDW )=772.354 E(ELEC)=-18090.667 | | E(HARM)=107.096 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=26.248 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15520.690 grad(E)=4.189 E(BOND)=423.105 E(ANGL)=231.918 | | E(DIHE)=955.566 E(IMPR)=52.529 E(VDW )=772.025 E(ELEC)=-18092.222 | | E(HARM)=107.536 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=26.274 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-15600.076 grad(E)=3.901 E(BOND)=394.518 E(ANGL)=231.731 | | E(DIHE)=954.543 E(IMPR)=54.580 E(VDW )=761.098 E(ELEC)=-18155.667 | | E(HARM)=128.300 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=26.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15600.076 grad(E)=3.893 E(BOND)=394.465 E(ANGL)=231.692 | | E(DIHE)=954.545 E(IMPR)=54.574 E(VDW )=761.116 E(ELEC)=-18155.532 | | E(HARM)=128.250 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=26.615 | | E(COUP)=0.000 E(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 =-15660.079 grad(E)=3.720 E(BOND)=349.011 E(ANGL)=225.656 | | E(DIHE)=952.817 E(IMPR)=55.992 E(VDW )=754.946 E(ELEC)=-18179.747 | | E(HARM)=148.567 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=28.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-15661.340 grad(E)=3.244 E(BOND)=348.158 E(ANGL)=224.941 | | E(DIHE)=953.024 E(IMPR)=55.742 E(VDW )=755.492 E(ELEC)=-18176.733 | | E(HARM)=145.806 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=28.267 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15711.945 grad(E)=2.926 E(BOND)=333.960 E(ANGL)=216.698 | | E(DIHE)=951.804 E(IMPR)=55.288 E(VDW )=754.001 E(ELEC)=-18216.614 | | E(HARM)=158.533 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=30.276 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15713.748 grad(E)=3.475 E(BOND)=337.711 E(ANGL)=216.536 | | E(DIHE)=951.536 E(IMPR)=55.267 E(VDW )=753.914 E(ELEC)=-18225.669 | | E(HARM)=161.665 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=30.794 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-15776.262 grad(E)=3.021 E(BOND)=341.333 E(ANGL)=210.653 | | E(DIHE)=950.464 E(IMPR)=55.006 E(VDW )=754.178 E(ELEC)=-18304.501 | | E(HARM)=178.642 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=32.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-15778.724 grad(E)=3.625 E(BOND)=350.777 E(ANGL)=211.668 | | E(DIHE)=950.224 E(IMPR)=55.087 E(VDW )=754.693 E(ELEC)=-18323.646 | | E(HARM)=183.182 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=33.437 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-15839.737 grad(E)=3.511 E(BOND)=371.845 E(ANGL)=201.835 | | E(DIHE)=948.282 E(IMPR)=54.038 E(VDW )=756.908 E(ELEC)=-18421.332 | | E(HARM)=206.776 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=36.204 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15839.962 grad(E)=3.311 E(BOND)=368.163 E(ANGL)=201.611 | | E(DIHE)=948.385 E(IMPR)=54.054 E(VDW )=756.652 E(ELEC)=-18415.739 | | E(HARM)=205.308 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=36.010 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-15891.048 grad(E)=3.154 E(BOND)=388.254 E(ANGL)=202.721 | | E(DIHE)=946.625 E(IMPR)=53.630 E(VDW )=762.248 E(ELEC)=-18511.499 | | E(HARM)=224.865 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=38.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15891.060 grad(E)=3.107 E(BOND)=387.387 E(ANGL)=202.574 | | E(DIHE)=946.649 E(IMPR)=53.629 E(VDW )=762.141 E(ELEC)=-18510.056 | | E(HARM)=224.549 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=38.263 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-15934.897 grad(E)=2.855 E(BOND)=396.616 E(ANGL)=206.910 | | E(DIHE)=945.088 E(IMPR)=53.786 E(VDW )=769.732 E(ELEC)=-18590.698 | | E(HARM)=241.649 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=39.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15934.925 grad(E)=2.784 E(BOND)=395.547 E(ANGL)=206.626 | | E(DIHE)=945.125 E(IMPR)=53.774 E(VDW )=769.517 E(ELEC)=-18588.692 | | E(HARM)=241.196 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=39.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-15975.201 grad(E)=2.663 E(BOND)=387.007 E(ANGL)=201.665 | | E(DIHE)=943.761 E(IMPR)=53.594 E(VDW )=772.538 E(ELEC)=-18629.753 | | E(HARM)=254.072 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=39.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15976.037 grad(E)=3.072 E(BOND)=389.777 E(ANGL)=201.951 | | E(DIHE)=943.544 E(IMPR)=53.613 E(VDW )=773.182 E(ELEC)=-18636.597 | | E(HARM)=256.368 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=39.167 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-16025.966 grad(E)=2.464 E(BOND)=376.778 E(ANGL)=204.568 | | E(DIHE)=941.501 E(IMPR)=54.387 E(VDW )=773.653 E(ELEC)=-18692.546 | | E(HARM)=272.350 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=39.587 | | E(COUP)=0.000 E(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 =-16028.276 grad(E)=3.025 E(BOND)=380.697 E(ANGL)=207.667 | | E(DIHE)=940.986 E(IMPR)=54.711 E(VDW )=774.134 E(ELEC)=-18707.469 | | E(HARM)=276.995 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=39.775 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16305.271 grad(E)=3.060 E(BOND)=380.697 E(ANGL)=207.667 | | E(DIHE)=940.986 E(IMPR)=54.711 E(VDW )=774.134 E(ELEC)=-18707.469 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=39.775 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16314.251 grad(E)=2.474 E(BOND)=374.394 E(ANGL)=206.776 | | E(DIHE)=940.957 E(IMPR)=54.681 E(VDW )=773.658 E(ELEC)=-18708.416 | | E(HARM)=0.004 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=39.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16329.800 grad(E)=2.098 E(BOND)=366.678 E(ANGL)=205.035 | | E(DIHE)=940.846 E(IMPR)=54.588 E(VDW )=771.872 E(ELEC)=-18712.110 | | E(HARM)=0.104 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=40.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16347.132 grad(E)=1.504 E(BOND)=361.485 E(ANGL)=201.880 | | E(DIHE)=940.448 E(IMPR)=55.056 E(VDW )=769.503 E(ELEC)=-18718.513 | | E(HARM)=0.229 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=40.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16352.880 grad(E)=2.143 E(BOND)=364.962 E(ANGL)=200.561 | | E(DIHE)=940.065 E(IMPR)=55.571 E(VDW )=767.301 E(ELEC)=-18724.878 | | E(HARM)=0.465 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=41.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16380.623 grad(E)=1.984 E(BOND)=365.281 E(ANGL)=197.512 | | E(DIHE)=938.813 E(IMPR)=57.092 E(VDW )=760.878 E(ELEC)=-18747.016 | | E(HARM)=1.346 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=42.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.811 grad(E)=2.415 E(BOND)=369.126 E(ANGL)=198.045 | | E(DIHE)=938.505 E(IMPR)=57.531 E(VDW )=759.386 E(ELEC)=-18752.654 | | E(HARM)=1.680 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=42.901 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-16410.861 grad(E)=2.462 E(BOND)=370.234 E(ANGL)=206.396 | | E(DIHE)=937.018 E(IMPR)=60.222 E(VDW )=753.231 E(ELEC)=-18790.389 | | E(HARM)=3.977 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=43.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16410.861 grad(E)=2.474 E(BOND)=370.335 E(ANGL)=206.473 | | E(DIHE)=937.010 E(IMPR)=60.238 E(VDW )=753.203 E(ELEC)=-18790.584 | | E(HARM)=3.992 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=43.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16442.958 grad(E)=2.264 E(BOND)=368.620 E(ANGL)=217.413 | | E(DIHE)=935.502 E(IMPR)=62.928 E(VDW )=751.154 E(ELEC)=-18833.910 | | E(HARM)=7.429 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=42.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16443.322 grad(E)=2.512 E(BOND)=370.825 E(ANGL)=219.349 | | E(DIHE)=935.330 E(IMPR)=63.278 E(VDW )=751.004 E(ELEC)=-18839.042 | | E(HARM)=7.932 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=42.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16477.344 grad(E)=2.418 E(BOND)=376.081 E(ANGL)=234.307 | | E(DIHE)=933.376 E(IMPR)=65.778 E(VDW )=752.097 E(ELEC)=-18895.668 | | E(HARM)=13.575 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=39.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16477.434 grad(E)=2.540 E(BOND)=377.542 E(ANGL)=235.400 | | E(DIHE)=933.273 E(IMPR)=65.927 E(VDW )=752.206 E(ELEC)=-18898.715 | | E(HARM)=13.937 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=39.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16506.811 grad(E)=2.818 E(BOND)=388.020 E(ANGL)=251.005 | | E(DIHE)=931.686 E(IMPR)=68.362 E(VDW )=756.848 E(ELEC)=-18965.252 | | E(HARM)=22.059 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=37.042 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-16507.331 grad(E)=2.463 E(BOND)=383.825 E(ANGL)=248.534 | | E(DIHE)=931.871 E(IMPR)=68.052 E(VDW )=756.213 E(ELEC)=-18957.414 | | E(HARM)=20.973 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=37.333 | | E(COUP)=0.000 E(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 =-16544.019 grad(E)=2.216 E(BOND)=384.393 E(ANGL)=255.213 | | E(DIHE)=930.329 E(IMPR)=69.439 E(VDW )=762.317 E(ELEC)=-19014.486 | | E(HARM)=29.244 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16547.615 grad(E)=2.984 E(BOND)=393.335 E(ANGL)=260.136 | | E(DIHE)=929.691 E(IMPR)=70.107 E(VDW )=765.217 E(ELEC)=-19038.959 | | E(HARM)=33.347 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(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 =-16595.761 grad(E)=2.721 E(BOND)=392.231 E(ANGL)=269.080 | | E(DIHE)=926.912 E(IMPR)=71.388 E(VDW )=775.595 E(ELEC)=-19119.866 | | E(HARM)=49.151 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=36.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16597.554 grad(E)=3.278 E(BOND)=398.552 E(ANGL)=273.089 | | E(DIHE)=926.286 E(IMPR)=71.757 E(VDW )=778.339 E(ELEC)=-19139.071 | | E(HARM)=53.442 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=37.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16651.402 grad(E)=2.904 E(BOND)=398.445 E(ANGL)=282.259 | | E(DIHE)=923.179 E(IMPR)=72.173 E(VDW )=793.740 E(ELEC)=-19242.265 | | E(HARM)=77.949 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=40.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16651.758 grad(E)=3.137 E(BOND)=401.585 E(ANGL)=283.839 | | E(DIHE)=922.911 E(IMPR)=72.243 E(VDW )=795.258 E(ELEC)=-19251.503 | | E(HARM)=80.401 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=40.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16702.992 grad(E)=3.112 E(BOND)=399.486 E(ANGL)=283.187 | | E(DIHE)=920.077 E(IMPR)=71.826 E(VDW )=814.714 E(ELEC)=-19346.633 | | E(HARM)=108.483 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=43.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-16703.058 grad(E)=3.223 E(BOND)=400.781 E(ANGL)=283.433 | | E(DIHE)=919.972 E(IMPR)=71.824 E(VDW )=815.497 E(ELEC)=-19350.228 | | E(HARM)=109.638 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=43.819 | | E(COUP)=0.000 E(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 =-16751.390 grad(E)=3.212 E(BOND)=400.068 E(ANGL)=277.814 | | E(DIHE)=916.376 E(IMPR)=71.232 E(VDW )=837.621 E(ELEC)=-19446.807 | | E(HARM)=142.709 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=45.393 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.538 grad(E)=3.044 E(BOND)=398.142 E(ANGL)=277.705 | | E(DIHE)=916.562 E(IMPR)=71.241 E(VDW )=836.379 E(ELEC)=-19441.693 | | E(HARM)=140.830 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=45.292 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16793.069 grad(E)=2.893 E(BOND)=402.317 E(ANGL)=269.433 | | E(DIHE)=913.924 E(IMPR)=70.384 E(VDW )=857.028 E(ELEC)=-19525.931 | | E(HARM)=169.871 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=45.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.080 grad(E)=2.849 E(BOND)=401.767 E(ANGL)=269.444 | | E(DIHE)=913.966 E(IMPR)=70.392 E(VDW )=856.672 E(ELEC)=-19524.555 | | E(HARM)=169.368 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=45.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16828.570 grad(E)=2.675 E(BOND)=400.792 E(ANGL)=257.379 | | E(DIHE)=912.306 E(IMPR)=70.011 E(VDW )=878.117 E(ELEC)=-19590.224 | | E(HARM)=193.710 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=44.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16828.571 grad(E)=2.687 E(BOND)=400.911 E(ANGL)=257.351 | | E(DIHE)=912.298 E(IMPR)=70.011 E(VDW )=878.230 E(ELEC)=-19590.556 | | E(HARM)=193.840 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=44.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16860.663 grad(E)=2.485 E(BOND)=397.061 E(ANGL)=247.474 | | E(DIHE)=910.655 E(IMPR)=69.847 E(VDW )=896.048 E(ELEC)=-19644.480 | | E(HARM)=213.998 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=45.250 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16860.726 grad(E)=2.580 E(BOND)=397.866 E(ANGL)=247.271 | | E(DIHE)=910.581 E(IMPR)=69.853 E(VDW )=896.909 E(ELEC)=-19646.981 | | E(HARM)=214.977 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=45.292 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16886.748 grad(E)=2.472 E(BOND)=397.322 E(ANGL)=240.200 | | E(DIHE)=909.641 E(IMPR)=70.417 E(VDW )=912.488 E(ELEC)=-19697.970 | | E(HARM)=231.926 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=46.415 | | 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= 0.0000 ----------------------- | Etotal =-16886.913 grad(E)=2.315 E(BOND)=395.855 E(ANGL)=240.332 | | E(DIHE)=909.709 E(IMPR)=70.356 E(VDW )=911.284 E(ELEC)=-19694.198 | | E(HARM)=230.618 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=46.318 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16906.612 grad(E)=2.291 E(BOND)=395.539 E(ANGL)=236.890 | | E(DIHE)=908.472 E(IMPR)=71.380 E(VDW )=919.439 E(ELEC)=-19728.348 | | E(HARM)=240.380 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=46.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16906.614 grad(E)=2.274 E(BOND)=395.408 E(ANGL)=236.889 | | E(DIHE)=908.484 E(IMPR)=71.369 E(VDW )=919.357 E(ELEC)=-19728.023 | | E(HARM)=240.283 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=46.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-16929.059 grad(E)=1.903 E(BOND)=392.881 E(ANGL)=240.417 | | E(DIHE)=906.841 E(IMPR)=72.480 E(VDW )=919.232 E(ELEC)=-19758.404 | | E(HARM)=247.666 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=47.268 | | E(COUP)=0.000 E(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 =-16929.524 grad(E)=2.187 E(BOND)=395.028 E(ANGL)=241.457 | | E(DIHE)=906.571 E(IMPR)=72.685 E(VDW )=919.284 E(ELEC)=-19763.464 | | E(HARM)=248.956 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=47.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16951.736 grad(E)=2.041 E(BOND)=398.091 E(ANGL)=248.533 | | E(DIHE)=904.272 E(IMPR)=75.181 E(VDW )=917.524 E(ELEC)=-19804.795 | | E(HARM)=258.691 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=47.776 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16951.777 grad(E)=2.130 E(BOND)=398.907 E(ANGL)=249.013 | | E(DIHE)=904.171 E(IMPR)=75.301 E(VDW )=917.477 E(ELEC)=-19806.645 | | E(HARM)=259.153 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=47.807 | | E(COUP)=0.000 E(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 =-16976.283 grad(E)=1.811 E(BOND)=398.361 E(ANGL)=257.231 | | E(DIHE)=902.111 E(IMPR)=77.371 E(VDW )=914.258 E(ELEC)=-19842.485 | | E(HARM)=266.867 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=46.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27033 1.61550 36.48020 velocity [A/ps] : 0.00780 -0.00974 0.00314 ang. mom. [amu A/ps] : -75123.86268-222181.43821 48490.38171 kin. ener. [Kcal/mol] : 0.05792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27033 1.61550 36.48020 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)=-15498.098 E(kin)=1745.052 temperature=100.006 | | Etotal =-17243.150 grad(E)=1.912 E(BOND)=398.361 E(ANGL)=257.231 | | E(DIHE)=902.111 E(IMPR)=77.371 E(VDW )=914.258 E(ELEC)=-19842.485 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=46.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13942.885 E(kin)=1558.262 temperature=89.301 | | Etotal =-15501.147 grad(E)=16.268 E(BOND)=902.980 E(ANGL)=651.777 | | E(DIHE)=885.091 E(IMPR)=102.127 E(VDW )=890.376 E(ELEC)=-19562.837 | | E(HARM)=573.220 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=49.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14516.463 E(kin)=1495.031 temperature=85.677 | | Etotal =-16011.495 grad(E)=13.510 E(BOND)=728.334 E(ANGL)=533.692 | | E(DIHE)=895.514 E(IMPR)=90.409 E(VDW )=942.019 E(ELEC)=-19698.976 | | E(HARM)=442.505 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=50.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=497.752 E(kin)=179.418 temperature=10.282 | | Etotal =404.278 grad(E)=2.377 E(BOND)=93.567 E(ANGL)=89.739 | | E(DIHE)=5.105 E(IMPR)=7.554 E(VDW )=34.826 E(ELEC)=104.740 | | E(HARM)=199.946 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14189.490 E(kin)=1764.556 temperature=101.123 | | Etotal =-15954.046 grad(E)=15.417 E(BOND)=728.632 E(ANGL)=642.758 | | E(DIHE)=859.155 E(IMPR)=113.642 E(VDW )=1003.197 E(ELEC)=-19902.341 | | E(HARM)=549.574 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=47.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14047.549 E(kin)=1793.079 temperature=102.758 | | Etotal =-15840.627 grad(E)=14.621 E(BOND)=770.764 E(ANGL)=596.120 | | E(DIHE)=870.028 E(IMPR)=109.332 E(VDW )=939.387 E(ELEC)=-19774.667 | | E(HARM)=592.610 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=50.630 | | 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)=78.132 E(kin)=121.239 temperature=6.948 | | Etotal =141.583 grad(E)=1.616 E(BOND)=85.014 E(ANGL)=64.750 | | E(DIHE)=7.867 E(IMPR)=4.166 E(VDW )=31.900 E(ELEC)=100.537 | | E(HARM)=33.734 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14282.006 E(kin)=1644.055 temperature=94.218 | | Etotal =-15926.061 grad(E)=14.066 E(BOND)=749.549 E(ANGL)=564.906 | | E(DIHE)=882.771 E(IMPR)=99.871 E(VDW )=940.703 E(ELEC)=-19736.821 | | E(HARM)=517.558 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=50.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=426.499 E(kin)=213.665 temperature=12.245 | | Etotal =314.709 grad(E)=2.107 E(BOND)=91.876 E(ANGL)=84.244 | | E(DIHE)=14.366 E(IMPR)=11.257 E(VDW )=33.421 E(ELEC)=109.414 | | E(HARM)=161.837 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14229.240 E(kin)=1843.109 temperature=105.625 | | Etotal =-16072.349 grad(E)=13.079 E(BOND)=739.711 E(ANGL)=527.548 | | E(DIHE)=863.380 E(IMPR)=97.112 E(VDW )=938.760 E(ELEC)=-19812.173 | | E(HARM)=515.927 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=50.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14205.558 E(kin)=1754.025 temperature=100.520 | | Etotal =-15959.583 grad(E)=14.201 E(BOND)=756.937 E(ANGL)=581.378 | | E(DIHE)=860.931 E(IMPR)=102.456 E(VDW )=973.211 E(ELEC)=-19819.389 | | E(HARM)=530.262 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=49.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.553 E(kin)=101.055 temperature=5.791 | | Etotal =99.037 grad(E)=1.373 E(BOND)=71.547 E(ANGL)=48.249 | | E(DIHE)=2.518 E(IMPR)=5.058 E(VDW )=13.000 E(ELEC)=36.084 | | E(HARM)=13.242 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=2.360 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14256.523 E(kin)=1680.712 temperature=96.318 | | Etotal =-15937.235 grad(E)=14.111 E(BOND)=752.012 E(ANGL)=570.397 | | E(DIHE)=875.491 E(IMPR)=100.733 E(VDW )=951.539 E(ELEC)=-19764.344 | | E(HARM)=521.792 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=49.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=350.276 E(kin)=191.120 temperature=10.953 | | Etotal =263.718 grad(E)=1.896 E(BOND)=85.708 E(ANGL)=74.617 | | E(DIHE)=15.675 E(IMPR)=9.721 E(VDW )=32.184 E(ELEC)=99.649 | | E(HARM)=132.495 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14269.440 E(kin)=1666.035 temperature=95.477 | | Etotal =-15935.475 grad(E)=14.734 E(BOND)=792.616 E(ANGL)=559.974 | | E(DIHE)=879.329 E(IMPR)=91.698 E(VDW )=917.933 E(ELEC)=-19774.591 | | E(HARM)=542.548 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=50.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14267.357 E(kin)=1749.588 temperature=100.266 | | Etotal =-16016.945 grad(E)=14.127 E(BOND)=736.689 E(ANGL)=547.942 | | E(DIHE)=872.368 E(IMPR)=94.020 E(VDW )=909.809 E(ELEC)=-19759.876 | | E(HARM)=525.461 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=51.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.791 E(kin)=70.726 temperature=4.053 | | Etotal =66.532 grad(E)=0.765 E(BOND)=54.927 E(ANGL)=30.835 | | E(DIHE)=5.197 E(IMPR)=1.326 E(VDW )=7.412 E(ELEC)=23.360 | | E(HARM)=13.421 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=2.447 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14259.232 E(kin)=1697.931 temperature=97.305 | | Etotal =-15957.162 grad(E)=14.115 E(BOND)=748.181 E(ANGL)=564.783 | | E(DIHE)=874.710 E(IMPR)=99.054 E(VDW )=941.106 E(ELEC)=-19763.227 | | E(HARM)=522.710 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=50.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.475 E(kin)=171.858 temperature=9.849 | | Etotal =233.363 grad(E)=1.686 E(BOND)=79.421 E(ANGL)=67.142 | | E(DIHE)=13.887 E(IMPR)=8.931 E(VDW )=33.423 E(ELEC)=87.107 | | E(HARM)=114.951 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27473 1.61547 36.48445 velocity [A/ps] : 0.01745 0.00099 0.02708 ang. mom. [amu A/ps] :-175447.10672 97191.93640 77751.99404 kin. ener. [Kcal/mol] : 0.36350 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27473 1.61547 36.48445 velocity [A/ps] : 0.01182 0.02354 -0.01699 ang. mom. [amu A/ps] :-179290.74540 -45374.87573 -24994.40724 kin. ener. [Kcal/mol] : 0.34363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27473 1.61547 36.48445 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)=-12943.793 E(kin)=3534.230 temperature=202.540 | | Etotal =-16478.023 grad(E)=14.443 E(BOND)=792.616 E(ANGL)=559.974 | | E(DIHE)=879.329 E(IMPR)=91.698 E(VDW )=917.933 E(ELEC)=-19774.591 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=50.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10652.432 E(kin)=3271.226 temperature=187.468 | | Etotal =-13923.658 grad(E)=23.469 E(BOND)=1510.574 E(ANGL)=1045.176 | | E(DIHE)=872.030 E(IMPR)=114.757 E(VDW )=879.607 E(ELEC)=-19469.232 | | E(HARM)=1062.088 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=53.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11557.951 E(kin)=3114.229 temperature=178.471 | | Etotal =-14672.180 grad(E)=21.266 E(BOND)=1257.146 E(ANGL)=906.244 | | E(DIHE)=875.350 E(IMPR)=101.657 E(VDW )=940.626 E(ELEC)=-19639.348 | | E(HARM)=826.146 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=52.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=745.112 E(kin)=219.380 temperature=12.572 | | Etotal =626.977 grad(E)=1.812 E(BOND)=130.366 E(ANGL)=110.619 | | E(DIHE)=3.385 E(IMPR)=6.596 E(VDW )=53.386 E(ELEC)=130.423 | | E(HARM)=361.934 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=3.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10834.802 E(kin)=3495.715 temperature=200.333 | | Etotal =-14330.518 grad(E)=23.586 E(BOND)=1336.054 E(ANGL)=1087.399 | | E(DIHE)=871.577 E(IMPR)=126.573 E(VDW )=1039.967 E(ELEC)=-19781.828 | | E(HARM)=925.845 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=59.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10698.486 E(kin)=3528.174 temperature=202.193 | | Etotal =-14226.660 grad(E)=22.741 E(BOND)=1376.278 E(ANGL)=1004.219 | | E(DIHE)=870.976 E(IMPR)=118.731 E(VDW )=979.007 E(ELEC)=-19622.165 | | E(HARM)=982.776 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=55.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.815 E(kin)=125.775 temperature=7.208 | | Etotal =145.060 grad(E)=1.054 E(BOND)=92.770 E(ANGL)=66.943 | | E(DIHE)=2.649 E(IMPR)=3.732 E(VDW )=44.475 E(ELEC)=96.694 | | E(HARM)=25.782 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11128.218 E(kin)=3321.202 temperature=190.332 | | Etotal =-14449.420 grad(E)=22.004 E(BOND)=1316.712 E(ANGL)=955.232 | | E(DIHE)=873.163 E(IMPR)=110.194 E(VDW )=959.817 E(ELEC)=-19630.756 | | E(HARM)=904.461 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=53.925 | | 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 100 steps ----------------------- | E(kin)+E(total)=681.492 E(kin)=273.516 temperature=15.675 | | Etotal =506.649 grad(E)=1.656 E(BOND)=127.863 E(ANGL)=103.725 | | E(DIHE)=3.744 E(IMPR)=10.079 E(VDW )=52.748 E(ELEC)=115.125 | | E(HARM)=268.260 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=3.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10780.299 E(kin)=3510.537 temperature=201.182 | | Etotal =-14290.836 grad(E)=22.453 E(BOND)=1343.432 E(ANGL)=976.887 | | E(DIHE)=877.874 E(IMPR)=115.492 E(VDW )=917.753 E(ELEC)=-19534.027 | | E(HARM)=951.599 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=52.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10818.305 E(kin)=3480.172 temperature=199.442 | | Etotal =-14298.477 grad(E)=22.497 E(BOND)=1351.806 E(ANGL)=984.884 | | E(DIHE)=868.786 E(IMPR)=118.519 E(VDW )=971.090 E(ELEC)=-19580.630 | | E(HARM)=921.625 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=58.182 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.206 E(kin)=104.550 temperature=5.992 | | Etotal =106.596 grad(E)=0.950 E(BOND)=80.669 E(ANGL)=55.173 | | E(DIHE)=4.420 E(IMPR)=3.621 E(VDW )=37.349 E(ELEC)=66.321 | | E(HARM)=12.648 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11024.914 E(kin)=3374.192 temperature=193.369 | | Etotal =-14399.105 grad(E)=22.168 E(BOND)=1328.410 E(ANGL)=965.116 | | E(DIHE)=871.704 E(IMPR)=112.969 E(VDW )=963.574 E(ELEC)=-19614.048 | | E(HARM)=910.182 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=55.344 | | 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 150 steps ----------------------- | E(kin)+E(total)=575.634 E(kin)=243.174 temperature=13.936 | | Etotal =424.240 grad(E)=1.477 E(BOND)=115.508 E(ANGL)=91.556 | | E(DIHE)=4.485 E(IMPR)=9.354 E(VDW )=48.457 E(ELEC)=104.213 | | E(HARM)=219.305 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10844.716 E(kin)=3590.870 temperature=205.786 | | Etotal =-14435.586 grad(E)=21.669 E(BOND)=1315.044 E(ANGL)=886.883 | | E(DIHE)=886.346 E(IMPR)=102.134 E(VDW )=986.280 E(ELEC)=-19574.789 | | E(HARM)=904.256 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=49.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.567 E(kin)=3502.896 temperature=200.745 | | Etotal =-14298.464 grad(E)=22.513 E(BOND)=1350.170 E(ANGL)=974.440 | | E(DIHE)=879.806 E(IMPR)=109.530 E(VDW )=954.504 E(ELEC)=-19572.685 | | E(HARM)=942.777 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=54.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.796 E(kin)=76.279 temperature=4.371 | | Etotal =77.690 grad(E)=0.644 E(BOND)=66.598 E(ANGL)=44.474 | | E(DIHE)=3.117 E(IMPR)=4.540 E(VDW )=17.828 E(ELEC)=37.994 | | E(HARM)=18.405 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10967.577 E(kin)=3406.368 temperature=195.213 | | Etotal =-14373.945 grad(E)=22.254 E(BOND)=1333.850 E(ANGL)=967.447 | | E(DIHE)=873.729 E(IMPR)=112.109 E(VDW )=961.307 E(ELEC)=-19603.707 | | E(HARM)=918.331 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=55.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=508.379 E(kin)=221.158 temperature=12.674 | | Etotal =372.011 grad(E)=1.328 E(BOND)=105.850 E(ANGL)=82.448 | | E(DIHE)=5.461 E(IMPR)=8.544 E(VDW )=43.081 E(ELEC)=93.952 | | E(HARM)=190.669 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=3.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27399 1.60789 36.48223 velocity [A/ps] : 0.02448 -0.01271 -0.00163 ang. mom. [amu A/ps] : 13413.99654 -12129.27968 214486.57134 kin. ener. [Kcal/mol] : 0.26712 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27399 1.60789 36.48223 velocity [A/ps] : -0.01591 0.02605 0.00836 ang. mom. [amu A/ps] : 98233.14289-320666.18329 193444.75756 kin. ener. [Kcal/mol] : 0.35036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27399 1.60789 36.48223 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)=-10129.050 E(kin)=5210.792 temperature=298.621 | | Etotal =-15339.842 grad(E)=21.257 E(BOND)=1315.044 E(ANGL)=886.883 | | E(DIHE)=886.346 E(IMPR)=102.134 E(VDW )=986.280 E(ELEC)=-19574.789 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=49.799 | | 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 555152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7161.715 E(kin)=5083.252 temperature=291.312 | | Etotal =-12244.967 grad(E)=28.866 E(BOND)=2025.728 E(ANGL)=1399.962 | | E(DIHE)=873.172 E(IMPR)=129.452 E(VDW )=901.916 E(ELEC)=-19066.169 | | E(HARM)=1417.759 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=57.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8378.650 E(kin)=4749.216 temperature=272.169 | | Etotal =-13127.866 grad(E)=27.077 E(BOND)=1802.330 E(ANGL)=1274.312 | | E(DIHE)=880.276 E(IMPR)=116.751 E(VDW )=995.315 E(ELEC)=-19395.261 | | E(HARM)=1130.601 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=57.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=976.378 E(kin)=245.602 temperature=14.075 | | Etotal =839.065 grad(E)=1.678 E(BOND)=153.305 E(ANGL)=128.087 | | E(DIHE)=3.831 E(IMPR)=7.700 E(VDW )=70.708 E(ELEC)=202.755 | | E(HARM)=483.256 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=2.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7216.821 E(kin)=5219.783 temperature=299.136 | | Etotal =-12436.604 grad(E)=29.845 E(BOND)=1997.607 E(ANGL)=1507.837 | | E(DIHE)=873.163 E(IMPR)=123.402 E(VDW )=1098.348 E(ELEC)=-19447.115 | | E(HARM)=1342.064 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=58.228 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7161.013 E(kin)=5250.356 temperature=300.888 | | Etotal =-12411.369 grad(E)=28.805 E(BOND)=1986.375 E(ANGL)=1412.202 | | E(DIHE)=868.981 E(IMPR)=132.728 E(VDW )=980.401 E(ELEC)=-19212.874 | | E(HARM)=1350.642 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=60.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.545 E(kin)=97.247 temperature=5.573 | | Etotal =101.711 grad(E)=0.819 E(BOND)=75.006 E(ANGL)=69.690 | | E(DIHE)=3.916 E(IMPR)=5.521 E(VDW )=55.361 E(ELEC)=102.815 | | E(HARM)=28.231 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=4.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7769.831 E(kin)=4999.786 temperature=286.528 | | Etotal =-12769.617 grad(E)=27.941 E(BOND)=1894.352 E(ANGL)=1343.257 | | E(DIHE)=874.628 E(IMPR)=124.739 E(VDW )=987.858 E(ELEC)=-19304.067 | | E(HARM)=1240.621 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=58.682 | | E(COUP)=0.000 E(CARB)=0.000 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)=920.675 E(kin)=312.528 temperature=17.910 | | Etotal =696.799 grad(E)=1.578 E(BOND)=151.764 E(ANGL)=124.036 | | E(DIHE)=6.848 E(IMPR)=10.426 E(VDW )=63.936 E(ELEC)=184.815 | | E(HARM)=359.543 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7289.561 E(kin)=5168.989 temperature=296.225 | | Etotal =-12458.550 grad(E)=28.437 E(BOND)=1998.166 E(ANGL)=1397.108 | | E(DIHE)=871.920 E(IMPR)=126.683 E(VDW )=933.735 E(ELEC)=-19218.221 | | E(HARM)=1360.241 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=59.802 | | 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)=-7317.166 E(kin)=5242.191 temperature=300.420 | | Etotal =-12559.357 grad(E)=28.572 E(BOND)=1963.401 E(ANGL)=1401.645 | | E(DIHE)=867.004 E(IMPR)=125.362 E(VDW )=999.564 E(ELEC)=-19285.010 | | E(HARM)=1295.944 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=61.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.642 E(kin)=95.189 temperature=5.455 | | Etotal =94.181 grad(E)=0.796 E(BOND)=62.029 E(ANGL)=59.948 | | E(DIHE)=2.643 E(IMPR)=1.987 E(VDW )=52.262 E(ELEC)=74.747 | | E(HARM)=34.218 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=4.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7618.943 E(kin)=5080.588 temperature=291.159 | | Etotal =-12699.531 grad(E)=28.151 E(BOND)=1917.368 E(ANGL)=1362.719 | | E(DIHE)=872.087 E(IMPR)=124.947 E(VDW )=991.760 E(ELEC)=-19297.715 | | E(HARM)=1259.062 E(CDIH)=10.540 E(NCS )=0.000 E(NOE )=59.700 | | E(COUP)=0.000 E(CARB)=0.000 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)=781.669 E(kin)=284.946 temperature=16.330 | | Etotal =580.058 grad(E)=1.400 E(BOND)=133.030 E(ANGL)=110.508 | | E(DIHE)=6.820 E(IMPR)=8.595 E(VDW )=60.548 E(ELEC)=157.208 | | E(HARM)=295.383 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7287.958 E(kin)=5442.425 temperature=311.895 | | Etotal =-12730.384 grad(E)=27.443 E(BOND)=1829.781 E(ANGL)=1303.545 | | E(DIHE)=880.681 E(IMPR)=124.208 E(VDW )=1015.535 E(ELEC)=-19196.812 | | E(HARM)=1242.723 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=60.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7275.508 E(kin)=5241.806 temperature=300.398 | | Etotal =-12517.314 grad(E)=28.607 E(BOND)=1962.176 E(ANGL)=1375.791 | | E(DIHE)=873.526 E(IMPR)=122.911 E(VDW )=970.127 E(ELEC)=-19218.981 | | E(HARM)=1326.814 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=58.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.529 E(kin)=72.785 temperature=4.171 | | Etotal =73.191 grad(E)=0.587 E(BOND)=69.569 E(ANGL)=43.535 | | E(DIHE)=2.629 E(IMPR)=5.782 E(VDW )=44.131 E(ELEC)=46.034 | | E(HARM)=34.921 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7533.084 E(kin)=5120.892 temperature=293.469 | | Etotal =-12653.977 grad(E)=28.265 E(BOND)=1928.570 E(ANGL)=1365.987 | | E(DIHE)=872.447 E(IMPR)=124.438 E(VDW )=986.352 E(ELEC)=-19278.032 | | E(HARM)=1276.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=59.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=693.116 E(kin)=259.024 temperature=14.844 | | Etotal =509.819 grad(E)=1.263 E(BOND)=121.898 E(ANGL)=98.310 | | E(DIHE)=6.083 E(IMPR)=8.034 E(VDW )=57.656 E(ELEC)=142.224 | | E(HARM)=258.077 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=4.602 | | E(COUP)=0.000 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] : 25.27168 1.60828 36.48356 velocity [A/ps] : 0.01005 -0.01470 0.03990 ang. mom. [amu A/ps] : 50135.96198 218437.34301 -49850.57802 kin. ener. [Kcal/mol] : 0.66791 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27168 1.60828 36.48356 velocity [A/ps] : 0.02782 -0.03072 0.00637 ang. mom. [amu A/ps] : 47318.31913-252509.63110-302850.59645 kin. ener. [Kcal/mol] : 0.61508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27168 1.60828 36.48356 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)=-6940.235 E(kin)=7032.872 temperature=403.041 | | Etotal =-13973.107 grad(E)=26.992 E(BOND)=1829.781 E(ANGL)=1303.545 | | E(DIHE)=880.681 E(IMPR)=124.208 E(VDW )=1015.535 E(ELEC)=-19196.812 | | E(HARM)=0.000 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=60.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3548.821 E(kin)=6776.775 temperature=388.364 | | Etotal =-10325.597 grad(E)=33.874 E(BOND)=2596.446 E(ANGL)=1891.110 | | E(DIHE)=871.443 E(IMPR)=152.358 E(VDW )=820.539 E(ELEC)=-18679.779 | | E(HARM)=1946.961 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=62.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4979.020 E(kin)=6422.396 temperature=368.056 | | Etotal =-11401.415 grad(E)=31.919 E(BOND)=2347.433 E(ANGL)=1710.007 | | E(DIHE)=877.311 E(IMPR)=129.217 E(VDW )=1002.179 E(ELEC)=-18998.720 | | E(HARM)=1450.821 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=68.344 | | 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)=1138.928 E(kin)=296.365 temperature=16.984 | | Etotal =1006.867 grad(E)=1.760 E(BOND)=186.733 E(ANGL)=154.155 | | E(DIHE)=3.228 E(IMPR)=13.873 E(VDW )=128.053 E(ELEC)=208.375 | | E(HARM)=641.109 E(CDIH)=2.227 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 | ------------------------------------------------------------------------------- NBONDS: found 556062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3566.343 E(kin)=6998.187 temperature=401.053 | | Etotal =-10564.530 grad(E)=34.432 E(BOND)=2624.863 E(ANGL)=1902.860 | | E(DIHE)=866.263 E(IMPR)=137.343 E(VDW )=1102.362 E(ELEC)=-19000.537 | | E(HARM)=1707.952 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=77.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3571.162 E(kin)=6990.288 temperature=400.600 | | Etotal =-10561.450 grad(E)=33.655 E(BOND)=2562.013 E(ANGL)=1847.685 | | E(DIHE)=864.605 E(IMPR)=141.444 E(VDW )=945.502 E(ELEC)=-18788.186 | | E(HARM)=1780.488 E(CDIH)=14.157 E(NCS )=0.000 E(NOE )=70.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.766 E(kin)=122.682 temperature=7.031 | | Etotal =124.388 grad(E)=0.854 E(BOND)=108.955 E(ANGL)=85.858 | | E(DIHE)=2.553 E(IMPR)=3.764 E(VDW )=68.448 E(ELEC)=81.884 | | E(HARM)=46.714 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=2.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4275.091 E(kin)=6706.342 temperature=384.328 | | Etotal =-10981.433 grad(E)=32.787 E(BOND)=2454.723 E(ANGL)=1778.846 | | E(DIHE)=870.958 E(IMPR)=135.330 E(VDW )=973.840 E(ELEC)=-18893.453 | | E(HARM)=1615.654 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=69.592 | | E(COUP)=0.000 E(CARB)=0.000 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)=1070.012 E(kin)=363.410 temperature=20.826 | | Etotal =831.272 grad(E)=1.633 E(BOND)=186.766 E(ANGL)=142.501 | | E(DIHE)=6.988 E(IMPR)=11.861 E(VDW )=106.510 E(ELEC)=190.115 | | E(HARM)=483.499 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=4.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3696.614 E(kin)=6923.384 temperature=396.766 | | Etotal =-10619.998 grad(E)=33.463 E(BOND)=2569.302 E(ANGL)=1779.214 | | E(DIHE)=867.833 E(IMPR)=132.887 E(VDW )=1024.341 E(ELEC)=-18782.934 | | E(HARM)=1706.061 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=66.441 | | 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)=-3687.788 E(kin)=6997.043 temperature=400.988 | | Etotal =-10684.831 grad(E)=33.538 E(BOND)=2549.024 E(ANGL)=1812.148 | | E(DIHE)=865.799 E(IMPR)=136.975 E(VDW )=1025.977 E(ELEC)=-18831.443 | | E(HARM)=1670.144 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=71.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.318 E(kin)=111.443 temperature=6.387 | | Etotal =111.541 grad(E)=0.783 E(BOND)=90.529 E(ANGL)=75.510 | | E(DIHE)=4.038 E(IMPR)=4.873 E(VDW )=57.250 E(ELEC)=79.534 | | E(HARM)=27.866 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4079.323 E(kin)=6803.242 temperature=389.881 | | Etotal =-10882.566 grad(E)=33.037 E(BOND)=2486.157 E(ANGL)=1789.947 | | E(DIHE)=869.238 E(IMPR)=135.879 E(VDW )=991.219 E(ELEC)=-18872.783 | | E(HARM)=1633.818 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=70.302 | | E(COUP)=0.000 E(CARB)=0.000 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)=916.939 E(kin)=333.112 temperature=19.090 | | Etotal =695.968 grad(E)=1.451 E(BOND)=167.219 E(ANGL)=125.238 | | E(DIHE)=6.626 E(IMPR)=10.115 E(VDW )=96.226 E(ELEC)=164.496 | | E(HARM)=395.937 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=4.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3763.875 E(kin)=7151.744 temperature=409.853 | | Etotal =-10915.619 grad(E)=32.224 E(BOND)=2350.028 E(ANGL)=1792.933 | | E(DIHE)=880.836 E(IMPR)=127.962 E(VDW )=1007.274 E(ELEC)=-18795.097 | | E(HARM)=1634.496 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=72.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.209 E(kin)=6996.713 temperature=400.969 | | Etotal =-10673.921 grad(E)=33.482 E(BOND)=2530.912 E(ANGL)=1822.808 | | E(DIHE)=873.574 E(IMPR)=132.339 E(VDW )=983.395 E(ELEC)=-18814.036 | | E(HARM)=1712.195 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=69.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.696 E(kin)=94.660 temperature=5.425 | | Etotal =109.936 grad(E)=0.712 E(BOND)=110.725 E(ANGL)=62.052 | | E(DIHE)=4.463 E(IMPR)=2.257 E(VDW )=28.004 E(ELEC)=75.948 | | E(HARM)=43.667 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3978.795 E(kin)=6851.610 temperature=392.653 | | Etotal =-10830.405 grad(E)=33.148 E(BOND)=2497.345 E(ANGL)=1798.162 | | E(DIHE)=870.322 E(IMPR)=134.994 E(VDW )=989.263 E(ELEC)=-18858.096 | | E(HARM)=1653.412 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=70.114 | | 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 200 steps ----------------------- | E(kin)+E(total)=813.238 E(kin)=304.107 temperature=17.428 | | Etotal =611.933 grad(E)=1.320 E(BOND)=156.244 E(ANGL)=113.704 | | E(DIHE)=6.437 E(IMPR)=8.964 E(VDW )=84.570 E(ELEC)=149.610 | | E(HARM)=345.258 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=4.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27221 1.61202 36.48053 velocity [A/ps] : -0.04407 0.06317 0.02149 ang. mom. [amu A/ps] : 138965.70348 155697.24875 11904.53520 kin. ener. [Kcal/mol] : 2.23658 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27221 1.61202 36.48053 velocity [A/ps] : -0.03957 -0.01681 0.01466 ang. mom. [amu A/ps] : -74688.90122 171936.64225 200416.54273 kin. ener. [Kcal/mol] : 0.72176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27221 1.61202 36.48053 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)=-3896.914 E(kin)=8653.201 temperature=495.899 | | Etotal =-12550.115 grad(E)=31.696 E(BOND)=2350.028 E(ANGL)=1792.933 | | E(DIHE)=880.836 E(IMPR)=127.962 E(VDW )=1007.274 E(ELEC)=-18795.097 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=72.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=98.927 E(kin)=8515.555 temperature=488.011 | | Etotal =-8416.628 grad(E)=38.003 E(BOND)=3188.814 E(ANGL)=2349.314 | | E(DIHE)=852.772 E(IMPR)=173.129 E(VDW )=785.335 E(ELEC)=-18191.550 | | E(HARM)=2324.291 E(CDIH)=21.288 E(NCS )=0.000 E(NOE )=79.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1683.933 E(kin)=8068.207 temperature=462.374 | | Etotal =-9752.140 grad(E)=36.193 E(BOND)=2881.476 E(ANGL)=2125.897 | | E(DIHE)=865.104 E(IMPR)=138.799 E(VDW )=965.097 E(ELEC)=-18584.395 | | E(HARM)=1760.736 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=78.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1331.056 E(kin)=284.560 temperature=16.308 | | Etotal =1218.122 grad(E)=1.623 E(BOND)=204.236 E(ANGL)=150.282 | | E(DIHE)=6.835 E(IMPR)=17.027 E(VDW )=116.421 E(ELEC)=269.189 | | E(HARM)=793.276 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=4.127 | | 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 556779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=13.834 E(kin)=8670.911 temperature=496.914 | | Etotal =-8657.077 grad(E)=38.932 E(BOND)=3322.024 E(ANGL)=2416.028 | | E(DIHE)=870.784 E(IMPR)=150.460 E(VDW )=995.595 E(ELEC)=-18545.203 | | E(HARM)=2012.033 E(CDIH)=24.284 E(NCS )=0.000 E(NOE )=96.917 | | 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)=126.017 E(kin)=8745.742 temperature=501.202 | | Etotal =-8619.724 grad(E)=38.242 E(BOND)=3170.611 E(ANGL)=2341.681 | | E(DIHE)=864.104 E(IMPR)=159.292 E(VDW )=934.177 E(ELEC)=-18288.946 | | E(HARM)=2100.314 E(CDIH)=18.655 E(NCS )=0.000 E(NOE )=80.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.306 E(kin)=109.266 temperature=6.262 | | Etotal =129.846 grad(E)=0.604 E(BOND)=110.999 E(ANGL)=65.464 | | E(DIHE)=4.623 E(IMPR)=5.549 E(VDW )=72.679 E(ELEC)=116.763 | | E(HARM)=67.386 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 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)=-778.958 E(kin)=8406.975 temperature=481.788 | | Etotal =-9185.932 grad(E)=37.218 E(BOND)=3026.043 E(ANGL)=2233.789 | | E(DIHE)=864.604 E(IMPR)=149.046 E(VDW )=949.637 E(ELEC)=-18436.670 | | E(HARM)=1930.525 E(CDIH)=17.791 E(NCS )=0.000 E(NOE )=79.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1306.436 E(kin)=401.522 temperature=23.010 | | Etotal =1034.858 grad(E)=1.596 E(BOND)=218.898 E(ANGL)=158.353 | | E(DIHE)=5.856 E(IMPR)=16.289 E(VDW )=98.270 E(ELEC)=254.697 | | E(HARM)=587.998 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-102.475 E(kin)=8702.369 temperature=498.717 | | Etotal =-8804.844 grad(E)=38.003 E(BOND)=2997.362 E(ANGL)=2381.041 | | E(DIHE)=873.369 E(IMPR)=154.176 E(VDW )=936.207 E(ELEC)=-18265.949 | | E(HARM)=2037.780 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=60.643 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-147.334 E(kin)=8742.084 temperature=500.993 | | Etotal =-8889.419 grad(E)=37.886 E(BOND)=3112.108 E(ANGL)=2292.996 | | E(DIHE)=877.033 E(IMPR)=151.266 E(VDW )=922.837 E(ELEC)=-18371.706 | | E(HARM)=2027.160 E(CDIH)=16.396 E(NCS )=0.000 E(NOE )=82.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.796 E(kin)=92.568 temperature=5.305 | | Etotal =85.889 grad(E)=0.514 E(BOND)=102.622 E(ANGL)=62.340 | | E(DIHE)=2.578 E(IMPR)=3.787 E(VDW )=26.465 E(ELEC)=83.300 | | E(HARM)=26.228 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-568.417 E(kin)=8518.678 temperature=488.190 | | Etotal =-9087.094 grad(E)=37.440 E(BOND)=3054.732 E(ANGL)=2253.525 | | E(DIHE)=868.747 E(IMPR)=149.786 E(VDW )=940.704 E(ELEC)=-18415.016 | | E(HARM)=1962.737 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=80.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1107.963 E(kin)=367.820 temperature=21.079 | | Etotal =857.876 grad(E)=1.373 E(BOND)=192.616 E(ANGL)=137.082 | | E(DIHE)=7.708 E(IMPR)=13.519 E(VDW )=82.651 E(ELEC)=215.634 | | E(HARM)=482.493 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=7.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-99.496 E(kin)=8881.699 temperature=508.994 | | Etotal =-8981.195 grad(E)=37.294 E(BOND)=2958.872 E(ANGL)=2200.459 | | E(DIHE)=889.476 E(IMPR)=143.654 E(VDW )=991.487 E(ELEC)=-18311.229 | | E(HARM)=2047.876 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=82.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-105.280 E(kin)=8728.614 temperature=500.221 | | Etotal =-8833.894 grad(E)=37.837 E(BOND)=3103.599 E(ANGL)=2288.645 | | E(DIHE)=882.561 E(IMPR)=154.231 E(VDW )=953.896 E(ELEC)=-18342.827 | | E(HARM)=2031.408 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=75.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.809 E(kin)=87.896 temperature=5.037 | | Etotal =90.288 grad(E)=0.623 E(BOND)=109.757 E(ANGL)=53.983 | | E(DIHE)=6.122 E(IMPR)=4.864 E(VDW )=18.219 E(ELEC)=86.876 | | E(HARM)=22.940 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-452.632 E(kin)=8571.162 temperature=491.197 | | Etotal =-9023.794 grad(E)=37.539 E(BOND)=3066.948 E(ANGL)=2262.305 | | E(DIHE)=872.201 E(IMPR)=150.897 E(VDW )=944.002 E(ELEC)=-18396.969 | | E(HARM)=1979.905 E(CDIH)=17.794 E(NCS )=0.000 E(NOE )=79.124 | | 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 200 steps ----------------------- | E(kin)+E(total)=980.323 E(kin)=334.161 temperature=19.150 | | Etotal =752.344 grad(E)=1.241 E(BOND)=176.876 E(ANGL)=122.693 | | E(DIHE)=9.472 E(IMPR)=12.112 E(VDW )=72.381 E(ELEC)=194.261 | | E(HARM)=419.065 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=7.639 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.02100 -0.03320 -0.01926 ang. mom. [amu A/ps] : 298769.79412 651594.32419-237003.39697 kin. ener. [Kcal/mol] : 0.66961 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.00572 0.01784 -0.04612 ang. mom. [amu A/ps] : -44104.12230 487121.08201 -49748.07677 kin. ener. [Kcal/mol] : 0.86671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 555901 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)=-433.600 E(kin)=8816.519 temperature=505.258 | | Etotal =-9250.119 grad(E)=36.810 E(BOND)=2958.872 E(ANGL)=2200.459 | | E(DIHE)=2668.428 E(IMPR)=143.654 E(VDW )=991.487 E(ELEC)=-18311.229 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=82.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-471.570 E(kin)=8797.891 temperature=504.191 | | Etotal =-9269.462 grad(E)=36.462 E(BOND)=2840.618 E(ANGL)=2406.933 | | E(DIHE)=2211.029 E(IMPR)=187.226 E(VDW )=769.240 E(ELEC)=-17815.411 | | E(HARM)=0.000 E(CDIH)=35.654 E(NCS )=0.000 E(NOE )=95.249 | | 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)=-406.383 E(kin)=8727.920 temperature=500.181 | | Etotal =-9134.303 grad(E)=36.789 E(BOND)=2966.354 E(ANGL)=2389.304 | | E(DIHE)=2410.519 E(IMPR)=171.968 E(VDW )=1011.498 E(ELEC)=-18190.126 | | E(HARM)=0.000 E(CDIH)=25.964 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.762 E(kin)=104.766 temperature=6.004 | | Etotal =121.039 grad(E)=0.393 E(BOND)=89.013 E(ANGL)=80.669 | | E(DIHE)=125.583 E(IMPR)=11.669 E(VDW )=130.792 E(ELEC)=189.895 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-857.680 E(kin)=8704.858 temperature=498.859 | | Etotal =-9562.538 grad(E)=36.785 E(BOND)=2823.498 E(ANGL)=2515.050 | | E(DIHE)=2073.574 E(IMPR)=196.422 E(VDW )=627.037 E(ELEC)=-17925.487 | | E(HARM)=0.000 E(CDIH)=21.851 E(NCS )=0.000 E(NOE )=105.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-699.346 E(kin)=8773.355 temperature=502.785 | | Etotal =-9472.701 grad(E)=36.473 E(BOND)=2899.623 E(ANGL)=2448.674 | | E(DIHE)=2113.468 E(IMPR)=202.022 E(VDW )=664.608 E(ELEC)=-17929.421 | | E(HARM)=0.000 E(CDIH)=24.950 E(NCS )=0.000 E(NOE )=103.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=129.317 E(kin)=99.223 temperature=5.686 | | Etotal =149.083 grad(E)=0.558 E(BOND)=93.445 E(ANGL)=54.654 | | E(DIHE)=42.974 E(IMPR)=7.214 E(VDW )=64.055 E(ELEC)=54.624 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-552.865 E(kin)=8750.637 temperature=501.483 | | Etotal =-9303.502 grad(E)=36.631 E(BOND)=2932.988 E(ANGL)=2418.989 | | E(DIHE)=2261.993 E(IMPR)=186.995 E(VDW )=838.053 E(ELEC)=-18059.773 | | E(HARM)=0.000 E(CDIH)=25.457 E(NCS )=0.000 E(NOE )=91.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.385 E(kin)=104.530 temperature=5.990 | | Etotal =216.948 grad(E)=0.508 E(BOND)=97.164 E(ANGL)=75.023 | | E(DIHE)=175.695 E(IMPR)=17.886 E(VDW )=201.713 E(ELEC)=191.085 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=13.531 | | 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 562242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1071.488 E(kin)=8767.801 temperature=502.466 | | Etotal =-9839.289 grad(E)=36.621 E(BOND)=2763.619 E(ANGL)=2468.125 | | E(DIHE)=2013.122 E(IMPR)=229.863 E(VDW )=760.973 E(ELEC)=-18220.998 | | E(HARM)=0.000 E(CDIH)=23.180 E(NCS )=0.000 E(NOE )=122.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-969.603 E(kin)=8753.496 temperature=501.647 | | Etotal =-9723.099 grad(E)=36.284 E(BOND)=2863.823 E(ANGL)=2435.878 | | E(DIHE)=2041.913 E(IMPR)=205.969 E(VDW )=666.975 E(ELEC)=-18064.540 | | E(HARM)=0.000 E(CDIH)=23.049 E(NCS )=0.000 E(NOE )=103.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.649 E(kin)=78.786 temperature=4.515 | | Etotal =88.609 grad(E)=0.287 E(BOND)=88.177 E(ANGL)=43.824 | | E(DIHE)=18.113 E(IMPR)=13.233 E(VDW )=58.032 E(ELEC)=97.485 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=8.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-691.777 E(kin)=8751.590 temperature=501.537 | | Etotal =-9443.368 grad(E)=36.515 E(BOND)=2909.933 E(ANGL)=2424.619 | | E(DIHE)=2188.633 E(IMPR)=193.320 E(VDW )=781.027 E(ELEC)=-18061.362 | | E(HARM)=0.000 E(CDIH)=24.654 E(NCS )=0.000 E(NOE )=95.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.199 E(kin)=96.723 temperature=5.543 | | Etotal =270.406 grad(E)=0.475 E(BOND)=99.743 E(ANGL)=66.752 | | E(DIHE)=177.347 E(IMPR)=18.752 E(VDW )=186.418 E(ELEC)=165.877 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=13.421 | | 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 568644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1310.918 E(kin)=8793.572 temperature=503.943 | | Etotal =-10104.490 grad(E)=35.833 E(BOND)=2754.794 E(ANGL)=2529.645 | | E(DIHE)=2008.327 E(IMPR)=196.986 E(VDW )=738.755 E(ELEC)=-18461.562 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=116.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1247.600 E(kin)=8753.600 temperature=501.653 | | Etotal =-10001.200 grad(E)=36.018 E(BOND)=2837.568 E(ANGL)=2442.397 | | E(DIHE)=2008.827 E(IMPR)=201.785 E(VDW )=767.530 E(ELEC)=-18391.706 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=111.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.082 E(kin)=77.485 temperature=4.441 | | Etotal =92.686 grad(E)=0.449 E(BOND)=78.665 E(ANGL)=52.805 | | E(DIHE)=7.282 E(IMPR)=9.330 E(VDW )=29.937 E(ELEC)=50.663 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 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)=-830.733 E(kin)=8752.093 temperature=501.566 | | Etotal =-9582.826 grad(E)=36.391 E(BOND)=2891.842 E(ANGL)=2429.063 | | E(DIHE)=2143.682 E(IMPR)=195.436 E(VDW )=777.653 E(ELEC)=-18143.948 | | E(HARM)=0.000 E(CDIH)=23.619 E(NCS )=0.000 E(NOE )=99.828 | | E(COUP)=0.000 E(CARB)=0.000 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)=324.179 E(kin)=92.294 temperature=5.289 | | Etotal =339.607 grad(E)=0.516 E(BOND)=99.952 E(ANGL)=64.018 | | E(DIHE)=172.233 E(IMPR)=17.290 E(VDW )=162.241 E(ELEC)=204.302 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=13.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1552.218 E(kin)=8739.273 temperature=500.832 | | Etotal =-10291.491 grad(E)=35.358 E(BOND)=2751.059 E(ANGL)=2455.424 | | E(DIHE)=2001.346 E(IMPR)=205.737 E(VDW )=701.017 E(ELEC)=-18538.302 | | E(HARM)=0.000 E(CDIH)=29.010 E(NCS )=0.000 E(NOE )=103.219 | | 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)=-1420.039 E(kin)=8751.769 temperature=501.548 | | Etotal =-10171.809 grad(E)=35.819 E(BOND)=2811.981 E(ANGL)=2489.745 | | E(DIHE)=2014.792 E(IMPR)=206.751 E(VDW )=708.342 E(ELEC)=-18534.504 | | E(HARM)=0.000 E(CDIH)=23.924 E(NCS )=0.000 E(NOE )=107.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.257 E(kin)=52.007 temperature=2.980 | | Etotal =92.597 grad(E)=0.196 E(BOND)=76.595 E(ANGL)=41.669 | | E(DIHE)=10.097 E(IMPR)=3.908 E(VDW )=21.695 E(ELEC)=71.251 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=6.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-948.594 E(kin)=8752.028 temperature=501.563 | | Etotal =-9700.622 grad(E)=36.277 E(BOND)=2875.869 E(ANGL)=2441.199 | | E(DIHE)=2117.904 E(IMPR)=197.699 E(VDW )=763.791 E(ELEC)=-18222.059 | | E(HARM)=0.000 E(CDIH)=23.680 E(NCS )=0.000 E(NOE )=101.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=375.195 E(kin)=85.764 temperature=4.915 | | Etotal =386.633 grad(E)=0.522 E(BOND)=100.927 E(ANGL)=64.923 | | E(DIHE)=162.511 E(IMPR)=16.207 E(VDW )=148.056 E(ELEC)=242.512 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=12.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1643.550 E(kin)=8703.883 temperature=498.803 | | Etotal =-10347.433 grad(E)=35.760 E(BOND)=2815.241 E(ANGL)=2421.027 | | E(DIHE)=1970.009 E(IMPR)=208.445 E(VDW )=844.708 E(ELEC)=-18742.933 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=108.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1588.134 E(kin)=8736.917 temperature=500.697 | | Etotal =-10325.051 grad(E)=35.659 E(BOND)=2783.923 E(ANGL)=2448.187 | | E(DIHE)=1978.862 E(IMPR)=205.038 E(VDW )=748.986 E(ELEC)=-18620.297 | | E(HARM)=0.000 E(CDIH)=27.751 E(NCS )=0.000 E(NOE )=102.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.986 E(kin)=50.589 temperature=2.899 | | Etotal =69.597 grad(E)=0.281 E(BOND)=76.294 E(ANGL)=28.484 | | E(DIHE)=15.306 E(IMPR)=3.720 E(VDW )=50.279 E(ELEC)=78.313 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=13.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1055.184 E(kin)=8749.510 temperature=501.418 | | Etotal =-9804.694 grad(E)=36.174 E(BOND)=2860.545 E(ANGL)=2442.364 | | E(DIHE)=2094.730 E(IMPR)=198.922 E(VDW )=761.323 E(ELEC)=-18288.432 | | E(HARM)=0.000 E(CDIH)=24.359 E(NCS )=0.000 E(NOE )=101.495 | | 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 300 steps ----------------------- | E(kin)+E(total)=417.752 E(kin)=81.166 temperature=4.651 | | Etotal =423.713 grad(E)=0.542 E(BOND)=103.116 E(ANGL)=60.453 | | E(DIHE)=157.265 E(IMPR)=15.122 E(VDW )=136.817 E(ELEC)=268.438 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=13.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1841.544 E(kin)=8653.036 temperature=495.890 | | Etotal =-10494.580 grad(E)=35.632 E(BOND)=2883.212 E(ANGL)=2447.764 | | E(DIHE)=1967.728 E(IMPR)=215.424 E(VDW )=706.262 E(ELEC)=-18849.115 | | E(HARM)=0.000 E(CDIH)=33.583 E(NCS )=0.000 E(NOE )=100.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.069 E(kin)=8748.225 temperature=501.345 | | Etotal =-10525.294 grad(E)=35.380 E(BOND)=2755.633 E(ANGL)=2409.728 | | E(DIHE)=1975.008 E(IMPR)=212.848 E(VDW )=696.893 E(ELEC)=-18709.263 | | E(HARM)=0.000 E(CDIH)=24.259 E(NCS )=0.000 E(NOE )=109.600 | | 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)=64.583 E(kin)=52.283 temperature=2.996 | | Etotal =66.859 grad(E)=0.192 E(BOND)=78.892 E(ANGL)=35.007 | | E(DIHE)=10.800 E(IMPR)=5.222 E(VDW )=48.660 E(ELEC)=64.578 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=6.385 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1158.311 E(kin)=8749.326 temperature=501.408 | | Etotal =-9907.637 grad(E)=36.060 E(BOND)=2845.558 E(ANGL)=2437.702 | | E(DIHE)=2077.627 E(IMPR)=200.912 E(VDW )=752.119 E(ELEC)=-18348.551 | | E(HARM)=0.000 E(CDIH)=24.344 E(NCS )=0.000 E(NOE )=102.653 | | 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 350 steps ----------------------- | E(kin)+E(total)=462.592 E(kin)=77.701 temperature=4.453 | | Etotal =467.020 grad(E)=0.578 E(BOND)=106.540 E(ANGL)=58.634 | | E(DIHE)=151.561 E(IMPR)=14.955 E(VDW )=129.966 E(ELEC)=289.907 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=12.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1784.556 E(kin)=8682.469 temperature=497.576 | | Etotal =-10467.025 grad(E)=35.425 E(BOND)=2830.857 E(ANGL)=2496.452 | | E(DIHE)=1976.606 E(IMPR)=216.897 E(VDW )=757.051 E(ELEC)=-18888.870 | | E(HARM)=0.000 E(CDIH)=34.133 E(NCS )=0.000 E(NOE )=109.849 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1836.511 E(kin)=8717.418 temperature=499.579 | | Etotal =-10553.929 grad(E)=35.365 E(BOND)=2749.247 E(ANGL)=2438.742 | | E(DIHE)=1974.125 E(IMPR)=216.049 E(VDW )=696.760 E(ELEC)=-18763.903 | | E(HARM)=0.000 E(CDIH)=29.052 E(NCS )=0.000 E(NOE )=105.999 | | 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)=20.137 E(kin)=62.773 temperature=3.597 | | Etotal =66.240 grad(E)=0.325 E(BOND)=70.017 E(ANGL)=49.704 | | E(DIHE)=9.029 E(IMPR)=2.770 E(VDW )=41.954 E(ELEC)=59.522 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1243.086 E(kin)=8745.338 temperature=501.179 | | Etotal =-9988.423 grad(E)=35.973 E(BOND)=2833.519 E(ANGL)=2437.832 | | E(DIHE)=2064.689 E(IMPR)=202.804 E(VDW )=745.199 E(ELEC)=-18400.470 | | E(HARM)=0.000 E(CDIH)=24.933 E(NCS )=0.000 E(NOE )=103.071 | | 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 400 steps ----------------------- | E(kin)+E(total)=487.443 E(kin)=76.725 temperature=4.397 | | Etotal =486.906 grad(E)=0.599 E(BOND)=107.514 E(ANGL)=57.595 | | E(DIHE)=145.881 E(IMPR)=14.890 E(VDW )=123.835 E(ELEC)=304.717 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=12.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2008.990 E(kin)=8763.087 temperature=502.196 | | Etotal =-10772.077 grad(E)=34.889 E(BOND)=2771.062 E(ANGL)=2418.277 | | E(DIHE)=1906.046 E(IMPR)=224.785 E(VDW )=592.112 E(ELEC)=-18795.451 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=93.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.321 E(kin)=8753.138 temperature=501.626 | | Etotal =-10610.458 grad(E)=35.369 E(BOND)=2755.299 E(ANGL)=2474.362 | | E(DIHE)=1954.297 E(IMPR)=224.183 E(VDW )=665.373 E(ELEC)=-18809.486 | | E(HARM)=0.000 E(CDIH)=24.111 E(NCS )=0.000 E(NOE )=101.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.343 E(kin)=48.355 temperature=2.771 | | Etotal =94.898 grad(E)=0.266 E(BOND)=73.655 E(ANGL)=36.719 | | E(DIHE)=21.472 E(IMPR)=5.336 E(VDW )=72.893 E(ELEC)=77.253 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=4.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1311.334 E(kin)=8746.204 temperature=501.229 | | Etotal =-10057.538 grad(E)=35.906 E(BOND)=2824.828 E(ANGL)=2441.891 | | E(DIHE)=2052.424 E(IMPR)=205.179 E(VDW )=736.330 E(ELEC)=-18445.916 | | E(HARM)=0.000 E(CDIH)=24.841 E(NCS )=0.000 E(NOE )=102.886 | | 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 450 steps ----------------------- | E(kin)+E(total)=499.060 E(kin)=74.151 temperature=4.249 | | Etotal =499.951 grad(E)=0.602 E(BOND)=107.154 E(ANGL)=56.835 | | E(DIHE)=142.027 E(IMPR)=15.665 E(VDW )=121.864 E(ELEC)=315.787 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=11.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2219.814 E(kin)=8686.909 temperature=497.831 | | Etotal =-10906.723 grad(E)=34.994 E(BOND)=2805.023 E(ANGL)=2366.930 | | E(DIHE)=1928.187 E(IMPR)=209.579 E(VDW )=805.687 E(ELEC)=-19156.966 | | E(HARM)=0.000 E(CDIH)=23.395 E(NCS )=0.000 E(NOE )=111.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.061 E(kin)=8748.962 temperature=501.387 | | Etotal =-10860.023 grad(E)=35.199 E(BOND)=2714.754 E(ANGL)=2428.312 | | E(DIHE)=1910.242 E(IMPR)=216.379 E(VDW )=712.343 E(ELEC)=-18970.361 | | E(HARM)=0.000 E(CDIH)=22.815 E(NCS )=0.000 E(NOE )=105.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.855 E(kin)=57.447 temperature=3.292 | | Etotal =110.959 grad(E)=0.327 E(BOND)=69.384 E(ANGL)=52.665 | | E(DIHE)=7.614 E(IMPR)=10.593 E(VDW )=48.666 E(ELEC)=127.154 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1391.307 E(kin)=8746.480 temperature=501.245 | | Etotal =-10137.787 grad(E)=35.835 E(BOND)=2813.820 E(ANGL)=2440.533 | | E(DIHE)=2038.205 E(IMPR)=206.299 E(VDW )=733.931 E(ELEC)=-18498.361 | | E(HARM)=0.000 E(CDIH)=24.639 E(NCS )=0.000 E(NOE )=103.147 | | 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 500 steps ----------------------- | E(kin)+E(total)=531.708 E(kin)=72.659 temperature=4.164 | | Etotal =533.053 grad(E)=0.618 E(BOND)=109.113 E(ANGL)=56.578 | | E(DIHE)=141.349 E(IMPR)=15.600 E(VDW )=116.852 E(ELEC)=340.764 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=11.097 | | 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 628557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2192.690 E(kin)=8744.138 temperature=501.110 | | Etotal =-10936.828 grad(E)=34.948 E(BOND)=2776.390 E(ANGL)=2364.590 | | E(DIHE)=1928.103 E(IMPR)=190.406 E(VDW )=685.376 E(ELEC)=-19009.060 | | E(HARM)=0.000 E(CDIH)=22.131 E(NCS )=0.000 E(NOE )=105.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2156.768 E(kin)=8723.952 temperature=499.954 | | Etotal =-10880.720 grad(E)=35.172 E(BOND)=2715.025 E(ANGL)=2427.246 | | E(DIHE)=1925.590 E(IMPR)=208.711 E(VDW )=731.971 E(ELEC)=-19022.808 | | E(HARM)=0.000 E(CDIH)=22.058 E(NCS )=0.000 E(NOE )=111.486 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.298 E(kin)=55.382 temperature=3.174 | | Etotal =61.138 grad(E)=0.296 E(BOND)=67.467 E(ANGL)=38.716 | | E(DIHE)=9.487 E(IMPR)=7.447 E(VDW )=51.049 E(ELEC)=56.797 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=5.590 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1460.894 E(kin)=8744.432 temperature=501.127 | | Etotal =-10205.326 grad(E)=35.775 E(BOND)=2804.839 E(ANGL)=2439.325 | | E(DIHE)=2027.968 E(IMPR)=206.518 E(VDW )=733.753 E(ELEC)=-18546.038 | | E(HARM)=0.000 E(CDIH)=24.404 E(NCS )=0.000 E(NOE )=103.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=552.759 E(kin)=71.555 temperature=4.101 | | Etotal =551.607 grad(E)=0.626 E(BOND)=109.744 E(ANGL)=55.326 | | E(DIHE)=138.635 E(IMPR)=15.059 E(VDW )=112.474 E(ELEC)=358.591 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=10.979 | | 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 636788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2272.184 E(kin)=8675.755 temperature=497.191 | | Etotal =-10947.939 grad(E)=34.712 E(BOND)=2759.998 E(ANGL)=2432.442 | | E(DIHE)=1947.625 E(IMPR)=207.001 E(VDW )=557.690 E(ELEC)=-18973.182 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=101.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2221.278 E(kin)=8732.675 temperature=500.453 | | Etotal =-10953.953 grad(E)=35.024 E(BOND)=2697.274 E(ANGL)=2398.997 | | E(DIHE)=1926.631 E(IMPR)=197.203 E(VDW )=629.127 E(ELEC)=-18934.913 | | E(HARM)=0.000 E(CDIH)=19.516 E(NCS )=0.000 E(NOE )=112.212 | | 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)=42.758 E(kin)=54.534 temperature=3.125 | | Etotal =69.048 grad(E)=0.379 E(BOND)=64.858 E(ANGL)=42.435 | | E(DIHE)=7.745 E(IMPR)=5.991 E(VDW )=40.140 E(ELEC)=46.311 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1524.259 E(kin)=8743.452 temperature=501.071 | | Etotal =-10267.712 grad(E)=35.713 E(BOND)=2795.875 E(ANGL)=2435.964 | | E(DIHE)=2019.523 E(IMPR)=205.742 E(VDW )=725.034 E(ELEC)=-18578.444 | | E(HARM)=0.000 E(CDIH)=23.997 E(NCS )=0.000 E(NOE )=104.597 | | E(COUP)=0.000 E(CARB)=0.000 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)=569.561 E(kin)=70.369 temperature=4.033 | | Etotal =567.559 grad(E)=0.643 E(BOND)=110.790 E(ANGL)=55.499 | | E(DIHE)=135.674 E(IMPR)=14.747 E(VDW )=112.101 E(ELEC)=360.004 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=10.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2293.611 E(kin)=8781.141 temperature=503.231 | | Etotal =-11074.753 grad(E)=35.066 E(BOND)=2735.092 E(ANGL)=2403.764 | | E(DIHE)=1921.155 E(IMPR)=197.414 E(VDW )=563.719 E(ELEC)=-19004.016 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=86.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.882 E(kin)=8732.303 temperature=500.432 | | Etotal =-11025.185 grad(E)=34.884 E(BOND)=2686.656 E(ANGL)=2412.977 | | E(DIHE)=1935.239 E(IMPR)=205.628 E(VDW )=511.520 E(ELEC)=-18907.696 | | E(HARM)=0.000 E(CDIH)=20.800 E(NCS )=0.000 E(NOE )=109.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.538 E(kin)=73.697 temperature=4.223 | | Etotal =90.578 grad(E)=0.367 E(BOND)=59.649 E(ANGL)=37.331 | | E(DIHE)=11.534 E(IMPR)=6.562 E(VDW )=40.475 E(ELEC)=62.612 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=11.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1583.384 E(kin)=8742.595 temperature=501.022 | | Etotal =-10325.979 grad(E)=35.649 E(BOND)=2787.474 E(ANGL)=2434.196 | | E(DIHE)=2013.040 E(IMPR)=205.733 E(VDW )=708.610 E(ELEC)=-18603.771 | | E(HARM)=0.000 E(CDIH)=23.751 E(NCS )=0.000 E(NOE )=104.989 | | 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 650 steps ----------------------- | E(kin)+E(total)=584.540 E(kin)=70.693 temperature=4.051 | | Etotal =581.993 grad(E)=0.664 E(BOND)=111.584 E(ANGL)=54.662 | | E(DIHE)=132.311 E(IMPR)=14.285 E(VDW )=122.323 E(ELEC)=357.257 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=11.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2368.270 E(kin)=8753.553 temperature=501.650 | | Etotal =-11121.823 grad(E)=34.734 E(BOND)=2666.106 E(ANGL)=2470.238 | | E(DIHE)=1929.904 E(IMPR)=189.130 E(VDW )=702.343 E(ELEC)=-19204.900 | | E(HARM)=0.000 E(CDIH)=21.436 E(NCS )=0.000 E(NOE )=103.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.153 E(kin)=8732.157 temperature=500.424 | | Etotal =-11083.310 grad(E)=34.755 E(BOND)=2679.500 E(ANGL)=2403.173 | | E(DIHE)=1935.717 E(IMPR)=196.249 E(VDW )=582.773 E(ELEC)=-19007.256 | | E(HARM)=0.000 E(CDIH)=20.027 E(NCS )=0.000 E(NOE )=106.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.654 E(kin)=41.095 temperature=2.355 | | Etotal =40.242 grad(E)=0.255 E(BOND)=63.698 E(ANGL)=33.847 | | E(DIHE)=5.504 E(IMPR)=8.839 E(VDW )=49.494 E(ELEC)=90.174 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=10.636 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1638.225 E(kin)=8741.849 temperature=500.979 | | Etotal =-10380.074 grad(E)=35.585 E(BOND)=2779.761 E(ANGL)=2431.980 | | E(DIHE)=2007.517 E(IMPR)=205.056 E(VDW )=699.621 E(ELEC)=-18632.591 | | E(HARM)=0.000 E(CDIH)=23.485 E(NCS )=0.000 E(NOE )=105.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=596.983 E(kin)=69.054 temperature=3.957 | | Etotal =593.868 grad(E)=0.684 E(BOND)=112.360 E(ANGL)=54.039 | | E(DIHE)=129.052 E(IMPR)=14.179 E(VDW )=122.961 E(ELEC)=360.409 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=11.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2368.236 E(kin)=8689.544 temperature=497.982 | | Etotal =-11057.780 grad(E)=35.276 E(BOND)=2669.459 E(ANGL)=2411.853 | | E(DIHE)=1929.715 E(IMPR)=211.790 E(VDW )=648.776 E(ELEC)=-19059.593 | | E(HARM)=0.000 E(CDIH)=29.780 E(NCS )=0.000 E(NOE )=100.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.917 E(kin)=8725.453 temperature=500.040 | | Etotal =-11123.370 grad(E)=34.764 E(BOND)=2668.320 E(ANGL)=2432.477 | | E(DIHE)=1935.765 E(IMPR)=202.505 E(VDW )=720.003 E(ELEC)=-19206.431 | | E(HARM)=0.000 E(CDIH)=19.461 E(NCS )=0.000 E(NOE )=104.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.019 E(kin)=43.921 temperature=2.517 | | Etotal =54.378 grad(E)=0.255 E(BOND)=58.256 E(ANGL)=33.502 | | E(DIHE)=7.609 E(IMPR)=6.252 E(VDW )=26.207 E(ELEC)=70.129 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=5.500 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1688.871 E(kin)=8740.756 temperature=500.917 | | Etotal =-10429.627 grad(E)=35.530 E(BOND)=2772.332 E(ANGL)=2432.013 | | E(DIHE)=2002.733 E(IMPR)=204.886 E(VDW )=700.980 E(ELEC)=-18670.847 | | E(HARM)=0.000 E(CDIH)=23.217 E(NCS )=0.000 E(NOE )=105.059 | | E(COUP)=0.000 E(CARB)=0.000 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)=607.143 E(kin)=67.793 temperature=3.885 | | Etotal =603.110 grad(E)=0.695 E(BOND)=113.058 E(ANGL)=52.918 | | E(DIHE)=125.969 E(IMPR)=13.808 E(VDW )=119.093 E(ELEC)=376.898 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=10.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2526.425 E(kin)=8693.351 temperature=498.200 | | Etotal =-11219.776 grad(E)=34.856 E(BOND)=2637.844 E(ANGL)=2356.793 | | E(DIHE)=1909.836 E(IMPR)=199.119 E(VDW )=434.240 E(ELEC)=-18876.773 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=100.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.620 E(kin)=8743.493 temperature=501.073 | | Etotal =-11185.113 grad(E)=34.734 E(BOND)=2667.930 E(ANGL)=2412.301 | | E(DIHE)=1921.538 E(IMPR)=204.348 E(VDW )=540.674 E(ELEC)=-19062.593 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=110.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.788 E(kin)=52.078 temperature=2.985 | | Etotal =91.730 grad(E)=0.264 E(BOND)=57.050 E(ANGL)=43.851 | | E(DIHE)=16.024 E(IMPR)=6.497 E(VDW )=60.982 E(ELEC)=62.649 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=11.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1735.918 E(kin)=8740.927 temperature=500.926 | | Etotal =-10476.845 grad(E)=35.480 E(BOND)=2765.807 E(ANGL)=2430.781 | | E(DIHE)=1997.658 E(IMPR)=204.852 E(VDW )=690.961 E(ELEC)=-18695.331 | | E(HARM)=0.000 E(CDIH)=23.051 E(NCS )=0.000 E(NOE )=105.376 | | 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 800 steps ----------------------- | E(kin)+E(total)=615.754 E(kin)=66.922 temperature=3.835 | | Etotal =612.353 grad(E)=0.703 E(BOND)=113.249 E(ANGL)=52.614 | | E(DIHE)=123.608 E(IMPR)=13.468 E(VDW )=122.617 E(ELEC)=377.374 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=10.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2448.694 E(kin)=8730.777 temperature=500.345 | | Etotal =-11179.471 grad(E)=34.838 E(BOND)=2580.563 E(ANGL)=2352.814 | | E(DIHE)=1903.192 E(IMPR)=233.258 E(VDW )=538.136 E(ELEC)=-18917.690 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=108.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.218 E(kin)=8716.372 temperature=499.519 | | Etotal =-11157.590 grad(E)=34.724 E(BOND)=2656.081 E(ANGL)=2364.986 | | E(DIHE)=1918.960 E(IMPR)=204.180 E(VDW )=539.586 E(ELEC)=-18961.035 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=98.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.721 E(kin)=53.885 temperature=3.088 | | Etotal =66.809 grad(E)=0.228 E(BOND)=63.485 E(ANGL)=33.352 | | E(DIHE)=11.194 E(IMPR)=10.759 E(VDW )=71.269 E(ELEC)=89.218 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1777.406 E(kin)=8739.483 temperature=500.844 | | Etotal =-10516.889 grad(E)=35.436 E(BOND)=2759.352 E(ANGL)=2426.911 | | E(DIHE)=1993.029 E(IMPR)=204.813 E(VDW )=682.057 E(ELEC)=-18710.961 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=104.988 | | 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 850 steps ----------------------- | E(kin)+E(total)=620.134 E(kin)=66.478 temperature=3.810 | | Etotal =615.498 grad(E)=0.707 E(BOND)=113.906 E(ANGL)=53.950 | | E(DIHE)=121.369 E(IMPR)=13.325 E(VDW )=125.371 E(ELEC)=372.036 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=10.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2422.543 E(kin)=8683.715 temperature=497.648 | | Etotal =-11106.259 grad(E)=35.172 E(BOND)=2618.274 E(ANGL)=2467.337 | | E(DIHE)=1915.189 E(IMPR)=211.332 E(VDW )=502.600 E(ELEC)=-18940.014 | | E(HARM)=0.000 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=101.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.992 E(kin)=8721.144 temperature=499.793 | | Etotal =-11188.136 grad(E)=34.710 E(BOND)=2670.627 E(ANGL)=2371.414 | | E(DIHE)=1907.957 E(IMPR)=210.788 E(VDW )=550.549 E(ELEC)=-19028.992 | | E(HARM)=0.000 E(CDIH)=24.068 E(NCS )=0.000 E(NOE )=105.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.926 E(kin)=45.341 temperature=2.598 | | Etotal =52.072 grad(E)=0.266 E(BOND)=51.242 E(ANGL)=49.127 | | E(DIHE)=9.126 E(IMPR)=6.439 E(VDW )=30.170 E(ELEC)=56.662 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1815.716 E(kin)=8738.464 temperature=500.785 | | Etotal =-10554.180 grad(E)=35.396 E(BOND)=2754.423 E(ANGL)=2423.828 | | E(DIHE)=1988.303 E(IMPR)=205.145 E(VDW )=674.751 E(ELEC)=-18728.629 | | E(HARM)=0.000 E(CDIH)=22.987 E(NCS )=0.000 E(NOE )=105.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=623.046 E(kin)=65.617 temperature=3.760 | | Etotal =617.724 grad(E)=0.709 E(BOND)=113.193 E(ANGL)=55.177 | | E(DIHE)=119.567 E(IMPR)=13.110 E(VDW )=125.709 E(ELEC)=369.062 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=10.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2465.771 E(kin)=8740.954 temperature=500.928 | | Etotal =-11206.725 grad(E)=35.142 E(BOND)=2627.269 E(ANGL)=2442.582 | | E(DIHE)=1899.049 E(IMPR)=209.100 E(VDW )=422.143 E(ELEC)=-18944.262 | | E(HARM)=0.000 E(CDIH)=29.489 E(NCS )=0.000 E(NOE )=107.905 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2414.883 E(kin)=8732.220 temperature=500.427 | | Etotal =-11147.104 grad(E)=34.767 E(BOND)=2672.362 E(ANGL)=2430.741 | | E(DIHE)=1897.996 E(IMPR)=210.678 E(VDW )=505.846 E(ELEC)=-18989.860 | | E(HARM)=0.000 E(CDIH)=22.826 E(NCS )=0.000 E(NOE )=102.308 | | 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)=19.997 E(kin)=52.215 temperature=2.992 | | Etotal =58.816 grad(E)=0.299 E(BOND)=50.959 E(ANGL)=37.747 | | E(DIHE)=11.921 E(IMPR)=5.215 E(VDW )=45.746 E(ELEC)=42.137 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=8.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1847.252 E(kin)=8738.135 temperature=500.766 | | Etotal =-10585.387 grad(E)=35.363 E(BOND)=2750.104 E(ANGL)=2424.192 | | E(DIHE)=1983.550 E(IMPR)=205.436 E(VDW )=665.861 E(ELEC)=-18742.378 | | E(HARM)=0.000 E(CDIH)=22.978 E(NCS )=0.000 E(NOE )=104.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=621.029 E(kin)=64.996 temperature=3.725 | | Etotal =615.801 grad(E)=0.708 E(BOND)=112.297 E(ANGL)=54.421 | | E(DIHE)=118.144 E(IMPR)=12.875 E(VDW )=128.466 E(ELEC)=364.052 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=10.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2514.894 E(kin)=8732.368 temperature=500.436 | | Etotal =-11247.262 grad(E)=34.467 E(BOND)=2640.924 E(ANGL)=2453.359 | | E(DIHE)=1903.415 E(IMPR)=216.768 E(VDW )=444.715 E(ELEC)=-19015.168 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=93.653 | | 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)=-2535.275 E(kin)=8728.816 temperature=500.232 | | Etotal =-11264.091 grad(E)=34.664 E(BOND)=2654.682 E(ANGL)=2419.600 | | E(DIHE)=1899.659 E(IMPR)=217.113 E(VDW )=439.953 E(ELEC)=-19025.898 | | E(HARM)=0.000 E(CDIH)=23.245 E(NCS )=0.000 E(NOE )=107.554 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.889 E(kin)=48.110 temperature=2.757 | | Etotal =53.740 grad(E)=0.325 E(BOND)=48.372 E(ANGL)=49.664 | | E(DIHE)=7.171 E(IMPR)=5.390 E(VDW )=45.645 E(ELEC)=66.176 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=8.512 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1881.653 E(kin)=8737.669 temperature=500.740 | | Etotal =-10619.322 grad(E)=35.328 E(BOND)=2745.333 E(ANGL)=2423.962 | | E(DIHE)=1979.355 E(IMPR)=206.020 E(VDW )=654.565 E(ELEC)=-18756.554 | | E(HARM)=0.000 E(CDIH)=22.992 E(NCS )=0.000 E(NOE )=105.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=623.637 E(kin)=64.289 temperature=3.684 | | Etotal =618.284 grad(E)=0.710 E(BOND)=111.936 E(ANGL)=54.203 | | E(DIHE)=116.606 E(IMPR)=12.861 E(VDW )=134.932 E(ELEC)=360.478 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=10.528 | | 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 693946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2615.475 E(kin)=8735.999 temperature=500.644 | | Etotal =-11351.474 grad(E)=34.729 E(BOND)=2695.590 E(ANGL)=2424.088 | | E(DIHE)=1889.463 E(IMPR)=216.797 E(VDW )=466.049 E(ELEC)=-19168.057 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=106.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.995 E(kin)=8737.694 temperature=500.741 | | Etotal =-11289.689 grad(E)=34.725 E(BOND)=2660.228 E(ANGL)=2445.798 | | E(DIHE)=1895.198 E(IMPR)=214.697 E(VDW )=498.046 E(ELEC)=-19135.497 | | E(HARM)=0.000 E(CDIH)=22.788 E(NCS )=0.000 E(NOE )=109.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.376 E(kin)=41.983 temperature=2.406 | | Etotal =55.592 grad(E)=0.268 E(BOND)=69.405 E(ANGL)=31.337 | | E(DIHE)=8.633 E(IMPR)=6.645 E(VDW )=56.441 E(ELEC)=88.292 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1913.574 E(kin)=8737.670 temperature=500.740 | | Etotal =-10651.244 grad(E)=35.299 E(BOND)=2741.280 E(ANGL)=2425.002 | | E(DIHE)=1975.348 E(IMPR)=206.433 E(VDW )=647.112 E(ELEC)=-18774.599 | | E(HARM)=0.000 E(CDIH)=22.982 E(NCS )=0.000 E(NOE )=105.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=625.166 E(kin)=63.405 temperature=3.634 | | Etotal =620.161 grad(E)=0.707 E(BOND)=111.763 E(ANGL)=53.539 | | E(DIHE)=115.214 E(IMPR)=12.769 E(VDW )=136.391 E(ELEC)=361.442 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=10.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2672.011 E(kin)=8736.118 temperature=500.651 | | Etotal =-11408.128 grad(E)=34.646 E(BOND)=2674.927 E(ANGL)=2380.135 | | E(DIHE)=1869.709 E(IMPR)=215.444 E(VDW )=512.205 E(ELEC)=-19184.928 | | E(HARM)=0.000 E(CDIH)=25.739 E(NCS )=0.000 E(NOE )=98.640 | | 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)=-2630.118 E(kin)=8730.863 temperature=500.350 | | Etotal =-11360.982 grad(E)=34.725 E(BOND)=2661.417 E(ANGL)=2405.137 | | E(DIHE)=1868.597 E(IMPR)=221.778 E(VDW )=516.889 E(ELEC)=-19159.023 | | E(HARM)=0.000 E(CDIH)=22.832 E(NCS )=0.000 E(NOE )=101.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.648 E(kin)=24.406 temperature=1.399 | | Etotal =31.054 grad(E)=0.140 E(BOND)=55.334 E(ANGL)=39.786 | | E(DIHE)=12.287 E(IMPR)=7.312 E(VDW )=57.938 E(ELEC)=67.736 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=7.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1946.144 E(kin)=8737.361 temperature=500.722 | | Etotal =-10683.505 grad(E)=35.273 E(BOND)=2737.650 E(ANGL)=2424.099 | | E(DIHE)=1970.496 E(IMPR)=207.130 E(VDW )=641.193 E(ELEC)=-18792.073 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=105.025 | | 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 1100 steps ----------------------- | E(kin)+E(total)=628.773 E(kin)=62.182 temperature=3.564 | | Etotal =623.713 grad(E)=0.702 E(BOND)=111.081 E(ANGL)=53.152 | | E(DIHE)=114.770 E(IMPR)=12.973 E(VDW )=136.548 E(ELEC)=362.385 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2689.709 E(kin)=8700.630 temperature=498.617 | | Etotal =-11390.339 grad(E)=34.643 E(BOND)=2662.691 E(ANGL)=2399.052 | | E(DIHE)=1853.934 E(IMPR)=207.703 E(VDW )=466.804 E(ELEC)=-19105.800 | | E(HARM)=0.000 E(CDIH)=30.214 E(NCS )=0.000 E(NOE )=95.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.293 E(kin)=8726.527 temperature=500.101 | | Etotal =-11383.820 grad(E)=34.674 E(BOND)=2656.356 E(ANGL)=2404.079 | | E(DIHE)=1860.586 E(IMPR)=220.573 E(VDW )=477.956 E(ELEC)=-19133.222 | | E(HARM)=0.000 E(CDIH)=25.743 E(NCS )=0.000 E(NOE )=104.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.046 E(kin)=49.554 temperature=2.840 | | Etotal =54.629 grad(E)=0.359 E(BOND)=60.519 E(ANGL)=43.369 | | E(DIHE)=14.405 E(IMPR)=7.145 E(VDW )=12.853 E(ELEC)=57.396 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=3.605 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1977.063 E(kin)=8736.890 temperature=500.695 | | Etotal =-10713.953 grad(E)=35.247 E(BOND)=2734.116 E(ANGL)=2423.228 | | E(DIHE)=1965.717 E(IMPR)=207.715 E(VDW )=634.096 E(ELEC)=-18806.906 | | E(HARM)=0.000 E(CDIH)=23.095 E(NCS )=0.000 E(NOE )=104.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=631.838 E(kin)=61.726 temperature=3.537 | | Etotal =626.602 grad(E)=0.701 E(BOND)=110.619 E(ANGL)=52.923 | | E(DIHE)=114.503 E(IMPR)=13.066 E(VDW )=137.659 E(ELEC)=361.381 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2653.662 E(kin)=8622.298 temperature=494.128 | | Etotal =-11275.960 grad(E)=35.049 E(BOND)=2653.300 E(ANGL)=2425.883 | | E(DIHE)=1910.090 E(IMPR)=194.202 E(VDW )=375.798 E(ELEC)=-18955.162 | | E(HARM)=0.000 E(CDIH)=26.885 E(NCS )=0.000 E(NOE )=93.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2666.542 E(kin)=8719.050 temperature=499.673 | | Etotal =-11385.592 grad(E)=34.719 E(BOND)=2657.082 E(ANGL)=2360.530 | | E(DIHE)=1883.441 E(IMPR)=210.513 E(VDW )=440.418 E(ELEC)=-19058.069 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=96.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.459 E(kin)=41.529 temperature=2.380 | | Etotal =41.592 grad(E)=0.192 E(BOND)=56.303 E(ANGL)=38.451 | | E(DIHE)=19.363 E(IMPR)=6.871 E(VDW )=39.235 E(ELEC)=60.572 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=8.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2005.792 E(kin)=8736.147 temperature=500.652 | | Etotal =-10741.938 grad(E)=35.225 E(BOND)=2730.906 E(ANGL)=2420.616 | | E(DIHE)=1962.289 E(IMPR)=207.831 E(VDW )=626.026 E(ELEC)=-18817.371 | | E(HARM)=0.000 E(CDIH)=23.121 E(NCS )=0.000 E(NOE )=104.644 | | 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 1200 steps ----------------------- | E(kin)+E(total)=633.700 E(kin)=61.122 temperature=3.503 | | Etotal =627.977 grad(E)=0.696 E(BOND)=109.981 E(ANGL)=53.876 | | E(DIHE)=113.360 E(IMPR)=12.879 E(VDW )=140.436 E(ELEC)=357.528 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=10.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2607.834 E(kin)=8804.242 temperature=504.555 | | Etotal =-11412.076 grad(E)=34.473 E(BOND)=2618.781 E(ANGL)=2371.650 | | E(DIHE)=1876.250 E(IMPR)=226.513 E(VDW )=461.731 E(ELEC)=-19088.779 | | E(HARM)=0.000 E(CDIH)=26.420 E(NCS )=0.000 E(NOE )=95.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.111 E(kin)=8723.565 temperature=499.931 | | Etotal =-11313.676 grad(E)=34.750 E(BOND)=2666.471 E(ANGL)=2373.990 | | E(DIHE)=1894.537 E(IMPR)=211.102 E(VDW )=388.724 E(ELEC)=-18971.363 | | E(HARM)=0.000 E(CDIH)=22.675 E(NCS )=0.000 E(NOE )=100.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.660 E(kin)=51.690 temperature=2.962 | | Etotal =51.428 grad(E)=0.321 E(BOND)=57.553 E(ANGL)=38.567 | | E(DIHE)=15.736 E(IMPR)=11.565 E(VDW )=75.326 E(ELEC)=78.364 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=7.297 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2029.165 E(kin)=8735.643 temperature=500.624 | | Etotal =-10764.808 grad(E)=35.206 E(BOND)=2728.329 E(ANGL)=2418.751 | | E(DIHE)=1959.579 E(IMPR)=207.962 E(VDW )=616.534 E(ELEC)=-18823.530 | | E(HARM)=0.000 E(CDIH)=23.103 E(NCS )=0.000 E(NOE )=104.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=631.376 E(kin)=60.823 temperature=3.486 | | Etotal =625.491 grad(E)=0.691 E(BOND)=109.105 E(ANGL)=54.125 | | E(DIHE)=111.905 E(IMPR)=12.845 E(VDW )=146.023 E(ELEC)=351.951 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=10.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2572.384 E(kin)=8698.017 temperature=498.467 | | Etotal =-11270.401 grad(E)=34.942 E(BOND)=2753.375 E(ANGL)=2321.551 | | E(DIHE)=1892.026 E(IMPR)=194.890 E(VDW )=436.199 E(ELEC)=-18998.487 | | E(HARM)=0.000 E(CDIH)=24.680 E(NCS )=0.000 E(NOE )=105.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.052 E(kin)=8719.408 temperature=499.693 | | Etotal =-11285.461 grad(E)=34.723 E(BOND)=2671.223 E(ANGL)=2384.699 | | E(DIHE)=1870.110 E(IMPR)=219.935 E(VDW )=464.380 E(ELEC)=-19026.320 | | E(HARM)=0.000 E(CDIH)=24.561 E(NCS )=0.000 E(NOE )=105.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.730 E(kin)=46.965 temperature=2.691 | | Etotal =57.787 grad(E)=0.280 E(BOND)=61.192 E(ANGL)=42.222 | | E(DIHE)=7.100 E(IMPR)=9.311 E(VDW )=23.475 E(ELEC)=60.080 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=6.650 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2049.814 E(kin)=8735.019 temperature=500.588 | | Etotal =-10784.833 grad(E)=35.187 E(BOND)=2726.132 E(ANGL)=2417.441 | | E(DIHE)=1956.138 E(IMPR)=208.423 E(VDW )=610.682 E(ELEC)=-18831.330 | | E(HARM)=0.000 E(CDIH)=23.159 E(NCS )=0.000 E(NOE )=104.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=627.718 E(kin)=60.429 temperature=3.463 | | Etotal =621.566 grad(E)=0.686 E(BOND)=108.216 E(ANGL)=54.114 | | E(DIHE)=111.081 E(IMPR)=12.934 E(VDW )=146.219 E(ELEC)=347.513 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=10.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2620.507 E(kin)=8617.241 temperature=493.838 | | Etotal =-11237.747 grad(E)=35.095 E(BOND)=2773.864 E(ANGL)=2391.748 | | E(DIHE)=1870.644 E(IMPR)=208.995 E(VDW )=462.060 E(ELEC)=-19078.316 | | E(HARM)=0.000 E(CDIH)=25.123 E(NCS )=0.000 E(NOE )=108.135 | | 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)=-2604.878 E(kin)=8728.240 temperature=500.199 | | Etotal =-11333.118 grad(E)=34.635 E(BOND)=2659.464 E(ANGL)=2379.646 | | E(DIHE)=1878.445 E(IMPR)=209.646 E(VDW )=427.857 E(ELEC)=-19013.744 | | E(HARM)=0.000 E(CDIH)=24.051 E(NCS )=0.000 E(NOE )=101.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.845 E(kin)=40.621 temperature=2.328 | | Etotal =46.262 grad(E)=0.268 E(BOND)=52.570 E(ANGL)=44.701 | | E(DIHE)=5.831 E(IMPR)=9.681 E(VDW )=34.464 E(ELEC)=53.898 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2070.372 E(kin)=8734.768 temperature=500.573 | | Etotal =-10805.140 grad(E)=35.167 E(BOND)=2723.663 E(ANGL)=2416.041 | | E(DIHE)=1953.260 E(IMPR)=208.468 E(VDW )=603.910 E(ELEC)=-18838.086 | | E(HARM)=0.000 E(CDIH)=23.192 E(NCS )=0.000 E(NOE )=104.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=624.860 E(kin)=59.827 temperature=3.429 | | Etotal =618.738 grad(E)=0.683 E(BOND)=107.414 E(ANGL)=54.266 | | E(DIHE)=109.993 E(IMPR)=12.830 E(VDW )=147.730 E(ELEC)=342.909 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=9.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2540.895 E(kin)=8714.315 temperature=499.401 | | Etotal =-11255.209 grad(E)=34.807 E(BOND)=2769.981 E(ANGL)=2351.693 | | E(DIHE)=1861.058 E(IMPR)=199.748 E(VDW )=343.261 E(ELEC)=-18907.474 | | E(HARM)=0.000 E(CDIH)=28.824 E(NCS )=0.000 E(NOE )=97.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.118 E(kin)=8716.625 temperature=499.534 | | Etotal =-11316.743 grad(E)=34.665 E(BOND)=2653.259 E(ANGL)=2373.013 | | E(DIHE)=1866.328 E(IMPR)=206.286 E(VDW )=387.959 E(ELEC)=-18930.378 | | E(HARM)=0.000 E(CDIH)=25.985 E(NCS )=0.000 E(NOE )=100.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.795 E(kin)=41.943 temperature=2.404 | | Etotal =48.239 grad(E)=0.196 E(BOND)=58.985 E(ANGL)=44.305 | | E(DIHE)=5.543 E(IMPR)=9.213 E(VDW )=54.567 E(ELEC)=102.015 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2089.292 E(kin)=8734.120 temperature=500.536 | | Etotal =-10823.411 grad(E)=35.149 E(BOND)=2721.149 E(ANGL)=2414.505 | | E(DIHE)=1950.155 E(IMPR)=208.390 E(VDW )=596.198 E(ELEC)=-18841.382 | | E(HARM)=0.000 E(CDIH)=23.292 E(NCS )=0.000 E(NOE )=104.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=621.438 E(kin)=59.376 temperature=3.403 | | Etotal =615.029 grad(E)=0.678 E(BOND)=106.868 E(ANGL)=54.530 | | E(DIHE)=109.215 E(IMPR)=12.725 E(VDW )=150.855 E(ELEC)=337.716 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=9.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2512.368 E(kin)=8709.828 temperature=499.144 | | Etotal =-11222.196 grad(E)=34.690 E(BOND)=2722.519 E(ANGL)=2351.495 | | E(DIHE)=1873.257 E(IMPR)=202.744 E(VDW )=418.119 E(ELEC)=-18925.788 | | E(HARM)=0.000 E(CDIH)=33.073 E(NCS )=0.000 E(NOE )=102.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2536.825 E(kin)=8721.002 temperature=499.785 | | Etotal =-11257.827 grad(E)=34.685 E(BOND)=2658.629 E(ANGL)=2351.861 | | E(DIHE)=1882.828 E(IMPR)=208.988 E(VDW )=360.257 E(ELEC)=-18839.909 | | E(HARM)=0.000 E(CDIH)=24.597 E(NCS )=0.000 E(NOE )=94.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.841 E(kin)=31.632 temperature=1.813 | | Etotal =35.380 grad(E)=0.170 E(BOND)=53.709 E(ANGL)=29.784 | | E(DIHE)=7.434 E(IMPR)=6.718 E(VDW )=26.660 E(ELEC)=42.874 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2104.724 E(kin)=8733.668 temperature=500.510 | | Etotal =-10838.391 grad(E)=35.133 E(BOND)=2718.993 E(ANGL)=2412.345 | | E(DIHE)=1947.834 E(IMPR)=208.411 E(VDW )=588.062 E(ELEC)=-18841.331 | | E(HARM)=0.000 E(CDIH)=23.337 E(NCS )=0.000 E(NOE )=103.960 | | E(COUP)=0.000 E(CARB)=0.000 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)=616.071 E(kin)=58.687 temperature=3.363 | | Etotal =609.544 grad(E)=0.673 E(BOND)=106.097 E(ANGL)=55.066 | | E(DIHE)=108.025 E(IMPR)=12.567 E(VDW )=154.436 E(ELEC)=331.938 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=9.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2538.136 E(kin)=8758.764 temperature=501.949 | | Etotal =-11296.901 grad(E)=34.667 E(BOND)=2619.870 E(ANGL)=2410.359 | | E(DIHE)=1876.856 E(IMPR)=191.830 E(VDW )=320.781 E(ELEC)=-18839.704 | | E(HARM)=0.000 E(CDIH)=24.145 E(NCS )=0.000 E(NOE )=98.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.714 E(kin)=8729.551 temperature=500.274 | | Etotal =-11248.265 grad(E)=34.763 E(BOND)=2668.141 E(ANGL)=2347.689 | | E(DIHE)=1874.943 E(IMPR)=206.956 E(VDW )=349.679 E(ELEC)=-18822.226 | | E(HARM)=0.000 E(CDIH)=24.265 E(NCS )=0.000 E(NOE )=102.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.955 E(kin)=52.070 temperature=2.984 | | Etotal =57.800 grad(E)=0.192 E(BOND)=55.777 E(ANGL)=45.558 | | E(DIHE)=6.141 E(IMPR)=5.859 E(VDW )=29.599 E(ELEC)=43.623 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=10.306 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2118.523 E(kin)=8733.530 temperature=500.502 | | Etotal =-10852.054 grad(E)=35.121 E(BOND)=2717.298 E(ANGL)=2410.189 | | E(DIHE)=1945.404 E(IMPR)=208.362 E(VDW )=580.116 E(ELEC)=-18840.695 | | E(HARM)=0.000 E(CDIH)=23.368 E(NCS )=0.000 E(NOE )=103.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=610.288 E(kin)=58.484 temperature=3.352 | | Etotal =603.890 grad(E)=0.666 E(BOND)=105.206 E(ANGL)=55.991 | | E(DIHE)=107.018 E(IMPR)=12.404 E(VDW )=157.847 E(ELEC)=326.474 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=9.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2527.949 E(kin)=8698.882 temperature=498.517 | | Etotal =-11226.831 grad(E)=34.607 E(BOND)=2631.679 E(ANGL)=2374.654 | | E(DIHE)=1856.256 E(IMPR)=201.382 E(VDW )=417.981 E(ELEC)=-18813.079 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=88.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.711 E(kin)=8722.173 temperature=499.852 | | Etotal =-11276.884 grad(E)=34.724 E(BOND)=2660.431 E(ANGL)=2395.894 | | E(DIHE)=1862.173 E(IMPR)=197.543 E(VDW )=346.306 E(ELEC)=-18861.501 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=100.772 | | 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)=31.107 E(kin)=48.963 temperature=2.806 | | Etotal =54.519 grad(E)=0.188 E(BOND)=50.486 E(ANGL)=40.242 | | E(DIHE)=11.052 E(IMPR)=3.926 E(VDW )=28.605 E(ELEC)=40.927 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=12.031 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2132.594 E(kin)=8733.164 temperature=500.481 | | Etotal =-10865.758 grad(E)=35.108 E(BOND)=2715.463 E(ANGL)=2409.728 | | E(DIHE)=1942.719 E(IMPR)=208.013 E(VDW )=572.574 E(ELEC)=-18841.366 | | E(HARM)=0.000 E(CDIH)=23.307 E(NCS )=0.000 E(NOE )=103.803 | | 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 1550 steps ----------------------- | E(kin)+E(total)=605.316 E(kin)=58.235 temperature=3.337 | | Etotal =598.874 grad(E)=0.659 E(BOND)=104.376 E(ANGL)=55.610 | | E(DIHE)=106.318 E(IMPR)=12.372 E(VDW )=160.763 E(ELEC)=321.270 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=9.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2596.839 E(kin)=8739.287 temperature=500.832 | | Etotal =-11336.126 grad(E)=34.264 E(BOND)=2626.572 E(ANGL)=2368.026 | | E(DIHE)=1860.150 E(IMPR)=204.743 E(VDW )=346.345 E(ELEC)=-18849.368 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=91.601 | | 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)=-2511.703 E(kin)=8734.189 temperature=500.540 | | Etotal =-11245.893 grad(E)=34.638 E(BOND)=2644.896 E(ANGL)=2396.202 | | E(DIHE)=1861.235 E(IMPR)=200.194 E(VDW )=352.432 E(ELEC)=-18826.226 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=101.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.057 E(kin)=53.934 temperature=3.091 | | Etotal =71.944 grad(E)=0.244 E(BOND)=47.905 E(ANGL)=38.901 | | E(DIHE)=9.455 E(IMPR)=6.824 E(VDW )=32.477 E(ELEC)=40.107 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=8.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2144.441 E(kin)=8733.196 temperature=500.483 | | Etotal =-10877.637 grad(E)=35.093 E(BOND)=2713.258 E(ANGL)=2409.306 | | E(DIHE)=1940.173 E(IMPR)=207.769 E(VDW )=565.694 E(ELEC)=-18840.893 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=103.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=599.474 E(kin)=58.106 temperature=3.330 | | Etotal =593.277 grad(E)=0.656 E(BOND)=103.810 E(ANGL)=55.215 | | E(DIHE)=105.613 E(IMPR)=12.312 E(VDW )=162.903 E(ELEC)=316.301 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=9.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2534.103 E(kin)=8754.148 temperature=501.684 | | Etotal =-11288.252 grad(E)=34.375 E(BOND)=2618.023 E(ANGL)=2342.123 | | E(DIHE)=1854.411 E(IMPR)=203.453 E(VDW )=433.762 E(ELEC)=-18856.677 | | E(HARM)=0.000 E(CDIH)=23.715 E(NCS )=0.000 E(NOE )=92.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.406 E(kin)=8716.805 temperature=499.544 | | Etotal =-11236.211 grad(E)=34.651 E(BOND)=2651.575 E(ANGL)=2429.548 | | E(DIHE)=1866.844 E(IMPR)=202.285 E(VDW )=394.662 E(ELEC)=-18906.833 | | E(HARM)=0.000 E(CDIH)=28.048 E(NCS )=0.000 E(NOE )=97.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.097 E(kin)=48.440 temperature=2.776 | | Etotal =48.147 grad(E)=0.244 E(BOND)=48.012 E(ANGL)=38.732 | | E(DIHE)=7.478 E(IMPR)=4.875 E(VDW )=19.056 E(ELEC)=30.983 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=9.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2155.804 E(kin)=8732.699 temperature=500.455 | | Etotal =-10888.503 grad(E)=35.080 E(BOND)=2711.389 E(ANGL)=2409.919 | | E(DIHE)=1937.951 E(IMPR)=207.603 E(VDW )=560.511 E(ELEC)=-18842.891 | | E(HARM)=0.000 E(CDIH)=23.454 E(NCS )=0.000 E(NOE )=103.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=593.835 E(kin)=57.905 temperature=3.318 | | Etotal =587.504 grad(E)=0.651 E(BOND)=103.109 E(ANGL)=54.898 | | E(DIHE)=104.766 E(IMPR)=12.190 E(VDW )=163.106 E(ELEC)=311.723 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=9.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2606.593 E(kin)=8709.114 temperature=499.103 | | Etotal =-11315.707 grad(E)=34.518 E(BOND)=2625.112 E(ANGL)=2364.543 | | E(DIHE)=1848.552 E(IMPR)=203.523 E(VDW )=400.088 E(ELEC)=-18888.683 | | E(HARM)=0.000 E(CDIH)=22.311 E(NCS )=0.000 E(NOE )=108.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.869 E(kin)=8733.323 temperature=500.491 | | Etotal =-11331.192 grad(E)=34.585 E(BOND)=2654.755 E(ANGL)=2370.874 | | E(DIHE)=1864.038 E(IMPR)=201.255 E(VDW )=383.386 E(ELEC)=-18941.963 | | E(HARM)=0.000 E(CDIH)=22.503 E(NCS )=0.000 E(NOE )=113.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.493 E(kin)=47.052 temperature=2.696 | | Etotal =52.481 grad(E)=0.292 E(BOND)=42.057 E(ANGL)=55.810 | | E(DIHE)=16.296 E(IMPR)=5.314 E(VDW )=27.385 E(ELEC)=42.838 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2168.806 E(kin)=8732.718 temperature=500.456 | | Etotal =-10901.523 grad(E)=35.065 E(BOND)=2709.723 E(ANGL)=2408.771 | | E(DIHE)=1935.777 E(IMPR)=207.416 E(VDW )=555.302 E(ELEC)=-18845.805 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=103.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=589.816 E(kin)=57.615 temperature=3.302 | | Etotal =583.681 grad(E)=0.649 E(BOND)=102.286 E(ANGL)=55.320 | | E(DIHE)=104.004 E(IMPR)=12.091 E(VDW )=163.520 E(ELEC)=307.649 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=10.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2593.822 E(kin)=8728.085 temperature=500.190 | | Etotal =-11321.906 grad(E)=34.612 E(BOND)=2610.447 E(ANGL)=2381.134 | | E(DIHE)=1838.277 E(IMPR)=203.889 E(VDW )=302.497 E(ELEC)=-18796.392 | | E(HARM)=0.000 E(CDIH)=23.429 E(NCS )=0.000 E(NOE )=114.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.416 E(kin)=8723.601 temperature=499.933 | | Etotal =-11320.017 grad(E)=34.635 E(BOND)=2656.992 E(ANGL)=2348.758 | | E(DIHE)=1845.083 E(IMPR)=201.543 E(VDW )=350.764 E(ELEC)=-18852.602 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=106.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.626 E(kin)=44.654 temperature=2.559 | | Etotal =49.807 grad(E)=0.253 E(BOND)=50.927 E(ANGL)=30.614 | | E(DIHE)=12.011 E(IMPR)=6.717 E(VDW )=26.812 E(ELEC)=43.719 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=7.926 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2181.023 E(kin)=8732.457 temperature=500.441 | | Etotal =-10913.480 grad(E)=35.053 E(BOND)=2708.217 E(ANGL)=2407.056 | | E(DIHE)=1933.185 E(IMPR)=207.248 E(VDW )=549.458 E(ELEC)=-18845.999 | | E(HARM)=0.000 E(CDIH)=23.404 E(NCS )=0.000 E(NOE )=103.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=585.696 E(kin)=57.306 temperature=3.284 | | Etotal =579.553 grad(E)=0.645 E(BOND)=101.562 E(ANGL)=55.674 | | E(DIHE)=103.635 E(IMPR)=12.011 E(VDW )=164.793 E(ELEC)=303.314 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=10.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2491.755 E(kin)=8749.800 temperature=501.435 | | Etotal =-11241.556 grad(E)=34.915 E(BOND)=2613.576 E(ANGL)=2382.744 | | E(DIHE)=1868.814 E(IMPR)=197.281 E(VDW )=366.735 E(ELEC)=-18798.892 | | E(HARM)=0.000 E(CDIH)=22.646 E(NCS )=0.000 E(NOE )=105.540 | | 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)=-2513.315 E(kin)=8713.336 temperature=499.345 | | Etotal =-11226.650 grad(E)=34.820 E(BOND)=2671.612 E(ANGL)=2379.672 | | E(DIHE)=1855.226 E(IMPR)=199.334 E(VDW )=344.550 E(ELEC)=-18802.312 | | E(HARM)=0.000 E(CDIH)=23.547 E(NCS )=0.000 E(NOE )=101.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.917 E(kin)=42.961 temperature=2.462 | | Etotal =52.672 grad(E)=0.262 E(BOND)=42.077 E(ANGL)=34.519 | | E(DIHE)=16.515 E(IMPR)=5.514 E(VDW )=15.968 E(ELEC)=27.762 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=10.710 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2190.253 E(kin)=8731.926 temperature=500.411 | | Etotal =-10922.179 grad(E)=35.046 E(BOND)=2707.200 E(ANGL)=2406.295 | | E(DIHE)=1931.020 E(IMPR)=207.028 E(VDW )=543.766 E(ELEC)=-18844.785 | | E(HARM)=0.000 E(CDIH)=23.408 E(NCS )=0.000 E(NOE )=103.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=580.122 E(kin)=57.043 temperature=3.269 | | Etotal =573.827 grad(E)=0.639 E(BOND)=100.567 E(ANGL)=55.379 | | E(DIHE)=103.022 E(IMPR)=11.950 E(VDW )=165.962 E(ELEC)=299.194 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2511.899 E(kin)=8766.267 temperature=502.379 | | Etotal =-11278.166 grad(E)=34.682 E(BOND)=2603.578 E(ANGL)=2427.415 | | E(DIHE)=1844.747 E(IMPR)=204.439 E(VDW )=283.247 E(ELEC)=-18754.757 | | E(HARM)=0.000 E(CDIH)=31.446 E(NCS )=0.000 E(NOE )=81.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.465 E(kin)=8728.072 temperature=500.190 | | Etotal =-11216.537 grad(E)=34.921 E(BOND)=2684.756 E(ANGL)=2350.770 | | E(DIHE)=1861.440 E(IMPR)=199.008 E(VDW )=310.083 E(ELEC)=-18747.331 | | E(HARM)=0.000 E(CDIH)=22.841 E(NCS )=0.000 E(NOE )=101.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.716 E(kin)=53.133 temperature=3.045 | | Etotal =62.927 grad(E)=0.194 E(BOND)=51.273 E(ANGL)=34.645 | | E(DIHE)=6.810 E(IMPR)=3.529 E(VDW )=29.712 E(ELEC)=77.717 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=14.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2198.313 E(kin)=8731.822 temperature=500.405 | | Etotal =-10930.135 grad(E)=35.043 E(BOND)=2706.593 E(ANGL)=2404.795 | | E(DIHE)=1929.139 E(IMPR)=206.812 E(VDW )=537.450 E(ELEC)=-18842.152 | | E(HARM)=0.000 E(CDIH)=23.393 E(NCS )=0.000 E(NOE )=103.835 | | 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 1850 steps ----------------------- | E(kin)+E(total)=574.307 E(kin)=56.944 temperature=3.263 | | Etotal =568.123 grad(E)=0.631 E(BOND)=99.622 E(ANGL)=55.655 | | E(DIHE)=102.251 E(IMPR)=11.873 E(VDW )=168.103 E(ELEC)=295.822 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=10.192 | | 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 687246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2404.458 E(kin)=8706.299 temperature=498.942 | | Etotal =-11110.757 grad(E)=35.191 E(BOND)=2720.757 E(ANGL)=2409.332 | | E(DIHE)=1865.833 E(IMPR)=213.785 E(VDW )=399.358 E(ELEC)=-18830.158 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=94.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.127 E(kin)=8710.930 temperature=499.207 | | Etotal =-11208.057 grad(E)=34.845 E(BOND)=2690.268 E(ANGL)=2362.625 | | E(DIHE)=1852.729 E(IMPR)=205.923 E(VDW )=391.946 E(ELEC)=-18834.945 | | E(HARM)=0.000 E(CDIH)=22.974 E(NCS )=0.000 E(NOE )=100.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.852 E(kin)=47.028 temperature=2.695 | | Etotal =68.812 grad(E)=0.222 E(BOND)=48.495 E(ANGL)=33.255 | | E(DIHE)=9.013 E(IMPR)=6.497 E(VDW )=48.200 E(ELEC)=36.593 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=10.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2206.177 E(kin)=8731.272 temperature=500.373 | | Etotal =-10937.449 grad(E)=35.038 E(BOND)=2706.164 E(ANGL)=2403.685 | | E(DIHE)=1927.129 E(IMPR)=206.788 E(VDW )=533.621 E(ELEC)=-18841.962 | | E(HARM)=0.000 E(CDIH)=23.382 E(NCS )=0.000 E(NOE )=103.745 | | E(COUP)=0.000 E(CARB)=0.000 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)=568.760 E(kin)=56.804 temperature=3.255 | | Etotal =562.471 grad(E)=0.625 E(BOND)=98.652 E(ANGL)=55.593 | | E(DIHE)=101.646 E(IMPR)=11.764 E(VDW )=167.686 E(ELEC)=291.966 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=10.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2529.050 E(kin)=8727.672 temperature=500.167 | | Etotal =-11256.722 grad(E)=34.864 E(BOND)=2688.855 E(ANGL)=2372.819 | | E(DIHE)=1873.901 E(IMPR)=204.596 E(VDW )=401.599 E(ELEC)=-18909.677 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=98.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.249 E(kin)=8740.515 temperature=500.903 | | Etotal =-11180.765 grad(E)=34.895 E(BOND)=2687.880 E(ANGL)=2396.470 | | E(DIHE)=1877.619 E(IMPR)=211.875 E(VDW )=419.608 E(ELEC)=-18900.684 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=105.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.914 E(kin)=36.926 temperature=2.116 | | Etotal =62.618 grad(E)=0.152 E(BOND)=49.842 E(ANGL)=28.093 | | E(DIHE)=6.263 E(IMPR)=5.884 E(VDW )=20.784 E(ELEC)=47.055 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=10.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2212.179 E(kin)=8731.509 temperature=500.387 | | Etotal =-10943.688 grad(E)=35.034 E(BOND)=2705.695 E(ANGL)=2403.500 | | E(DIHE)=1925.859 E(IMPR)=206.919 E(VDW )=530.698 E(ELEC)=-18843.468 | | E(HARM)=0.000 E(CDIH)=23.315 E(NCS )=0.000 E(NOE )=103.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=562.682 E(kin)=56.401 temperature=3.232 | | Etotal =556.634 grad(E)=0.618 E(BOND)=97.748 E(ANGL)=55.072 | | E(DIHE)=100.644 E(IMPR)=11.678 E(VDW )=166.534 E(ELEC)=288.446 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.236 | | 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 685628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2559.761 E(kin)=8707.524 temperature=499.012 | | Etotal =-11267.284 grad(E)=34.587 E(BOND)=2636.340 E(ANGL)=2339.751 | | E(DIHE)=1840.080 E(IMPR)=224.290 E(VDW )=479.281 E(ELEC)=-18902.398 | | E(HARM)=0.000 E(CDIH)=23.075 E(NCS )=0.000 E(NOE )=92.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2530.087 E(kin)=8727.303 temperature=500.146 | | Etotal =-11257.390 grad(E)=34.823 E(BOND)=2664.541 E(ANGL)=2385.985 | | E(DIHE)=1857.241 E(IMPR)=212.036 E(VDW )=435.291 E(ELEC)=-18939.998 | | E(HARM)=0.000 E(CDIH)=21.465 E(NCS )=0.000 E(NOE )=106.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.574 E(kin)=30.390 temperature=1.742 | | Etotal =38.302 grad(E)=0.171 E(BOND)=41.581 E(ANGL)=26.580 | | E(DIHE)=9.358 E(IMPR)=8.689 E(VDW )=44.533 E(ELEC)=45.357 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=12.127 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2220.126 E(kin)=8731.404 temperature=500.381 | | Etotal =-10951.530 grad(E)=35.029 E(BOND)=2704.666 E(ANGL)=2403.062 | | E(DIHE)=1924.144 E(IMPR)=207.047 E(VDW )=528.313 E(ELEC)=-18845.881 | | E(HARM)=0.000 E(CDIH)=23.269 E(NCS )=0.000 E(NOE )=103.851 | | E(COUP)=0.000 E(CARB)=0.000 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)=557.830 E(kin)=55.902 temperature=3.204 | | Etotal =551.843 grad(E)=0.611 E(BOND)=96.955 E(ANGL)=54.610 | | E(DIHE)=99.964 E(IMPR)=11.640 E(VDW )=165.262 E(ELEC)=285.306 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=10.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.06930 -0.04608 -0.00088 ang. mom. [amu A/ps] : 350002.73665-213431.54747 20489.23932 kin. ener. [Kcal/mol] : 2.42311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 684536 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)=-1452.019 E(kin)=8483.093 temperature=486.150 | | Etotal =-9935.113 grad(E)=34.164 E(BOND)=2590.193 E(ANGL)=2401.634 | | E(DIHE)=3066.799 E(IMPR)=314.005 E(VDW )=479.281 E(ELEC)=-18902.398 | | E(HARM)=0.000 E(CDIH)=23.075 E(NCS )=0.000 E(NOE )=92.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1255.920 E(kin)=8777.850 temperature=503.042 | | Etotal =-10033.770 grad(E)=35.121 E(BOND)=2770.343 E(ANGL)=2401.383 | | E(DIHE)=2908.478 E(IMPR)=250.405 E(VDW )=324.088 E(ELEC)=-18824.890 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=123.661 | | 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)=-1239.579 E(kin)=8709.099 temperature=499.102 | | Etotal =-9948.678 grad(E)=35.333 E(BOND)=2710.798 E(ANGL)=2433.939 | | E(DIHE)=2956.865 E(IMPR)=256.975 E(VDW )=422.067 E(ELEC)=-18865.552 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=116.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.894 E(kin)=97.151 temperature=5.568 | | Etotal =84.932 grad(E)=0.504 E(BOND)=47.053 E(ANGL)=51.447 | | E(DIHE)=36.026 E(IMPR)=15.381 E(VDW )=36.355 E(ELEC)=40.387 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=14.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1304.041 E(kin)=8716.903 temperature=499.550 | | Etotal =-10020.944 grad(E)=35.358 E(BOND)=2735.759 E(ANGL)=2485.694 | | E(DIHE)=2906.814 E(IMPR)=248.512 E(VDW )=350.174 E(ELEC)=-18880.511 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=112.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1312.037 E(kin)=8729.932 temperature=500.296 | | Etotal =-10041.970 grad(E)=35.240 E(BOND)=2699.315 E(ANGL)=2449.201 | | E(DIHE)=2914.448 E(IMPR)=254.980 E(VDW )=324.235 E(ELEC)=-18817.630 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=111.847 | | 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)=22.035 E(kin)=54.785 temperature=3.140 | | Etotal =55.414 grad(E)=0.366 E(BOND)=32.392 E(ANGL)=55.400 | | E(DIHE)=7.163 E(IMPR)=5.824 E(VDW )=24.515 E(ELEC)=39.970 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=10.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1275.808 E(kin)=8719.515 temperature=499.699 | | Etotal =-9995.324 grad(E)=35.286 E(BOND)=2705.056 E(ANGL)=2441.570 | | E(DIHE)=2935.656 E(IMPR)=255.978 E(VDW )=373.151 E(ELEC)=-18841.591 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=114.212 | | 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 100 steps ----------------------- | E(kin)+E(total)=49.752 E(kin)=79.551 temperature=4.559 | | Etotal =85.545 grad(E)=0.443 E(BOND)=40.799 E(ANGL)=54.002 | | E(DIHE)=33.532 E(IMPR)=11.672 E(VDW )=57.915 E(ELEC)=46.781 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=12.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1249.292 E(kin)=8680.172 temperature=497.445 | | Etotal =-9929.464 grad(E)=35.608 E(BOND)=2737.740 E(ANGL)=2534.686 | | E(DIHE)=2894.708 E(IMPR)=250.260 E(VDW )=288.867 E(ELEC)=-18760.204 | | E(HARM)=0.000 E(CDIH)=30.466 E(NCS )=0.000 E(NOE )=94.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1291.695 E(kin)=8718.485 temperature=499.640 | | Etotal =-10010.181 grad(E)=35.199 E(BOND)=2698.631 E(ANGL)=2452.380 | | E(DIHE)=2917.528 E(IMPR)=254.943 E(VDW )=331.160 E(ELEC)=-18794.664 | | E(HARM)=0.000 E(CDIH)=24.844 E(NCS )=0.000 E(NOE )=104.997 | | 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)=58.605 E(kin)=60.069 temperature=3.442 | | Etotal =84.259 grad(E)=0.386 E(BOND)=32.505 E(ANGL)=52.563 | | E(DIHE)=8.136 E(IMPR)=8.311 E(VDW )=30.826 E(ELEC)=99.001 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=10.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1281.104 E(kin)=8719.172 temperature=499.680 | | Etotal =-10000.276 grad(E)=35.257 E(BOND)=2702.915 E(ANGL)=2445.173 | | E(DIHE)=2929.613 E(IMPR)=255.633 E(VDW )=359.154 E(ELEC)=-18825.948 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=111.140 | | 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 150 steps ----------------------- | E(kin)+E(total)=53.396 E(kin)=73.634 temperature=4.220 | | Etotal =85.406 grad(E)=0.427 E(BOND)=38.355 E(ANGL)=53.768 | | E(DIHE)=29.064 E(IMPR)=10.681 E(VDW )=54.265 E(ELEC)=72.218 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=13.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1365.669 E(kin)=8704.467 temperature=498.837 | | Etotal =-10070.136 grad(E)=35.485 E(BOND)=2700.600 E(ANGL)=2515.832 | | E(DIHE)=2889.143 E(IMPR)=245.596 E(VDW )=356.806 E(ELEC)=-18910.158 | | E(HARM)=0.000 E(CDIH)=27.574 E(NCS )=0.000 E(NOE )=104.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1307.800 E(kin)=8740.475 temperature=500.900 | | Etotal =-10048.275 grad(E)=35.162 E(BOND)=2699.738 E(ANGL)=2442.789 | | E(DIHE)=2891.464 E(IMPR)=244.468 E(VDW )=352.491 E(ELEC)=-18814.888 | | E(HARM)=0.000 E(CDIH)=25.977 E(NCS )=0.000 E(NOE )=109.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.277 E(kin)=43.993 temperature=2.521 | | Etotal =62.646 grad(E)=0.373 E(BOND)=44.698 E(ANGL)=44.124 | | E(DIHE)=7.433 E(IMPR)=6.103 E(VDW )=26.124 E(ELEC)=53.552 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=13.037 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1287.778 E(kin)=8724.498 temperature=499.985 | | Etotal =-10012.276 grad(E)=35.234 E(BOND)=2702.121 E(ANGL)=2444.577 | | E(DIHE)=2920.076 E(IMPR)=252.842 E(VDW )=357.488 E(ELEC)=-18823.183 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=110.777 | | 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 200 steps ----------------------- | E(kin)+E(total)=51.942 E(kin)=68.084 temperature=3.902 | | Etotal =82.968 grad(E)=0.416 E(BOND)=40.058 E(ANGL)=51.537 | | E(DIHE)=30.335 E(IMPR)=10.874 E(VDW )=48.861 E(ELEC)=68.201 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=13.086 | | E(COUP)=0.000 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] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00877 0.07979 0.01067 ang. mom. [amu A/ps] :-125028.96038 266576.36560-230846.58857 kin. ener. [Kcal/mol] : 2.29385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-1572.706 E(kin)=8382.432 temperature=480.382 | | Etotal =-9955.138 grad(E)=35.029 E(BOND)=2652.183 E(ANGL)=2581.009 | | E(DIHE)=2889.143 E(IMPR)=343.834 E(VDW )=356.806 E(ELEC)=-18910.158 | | E(HARM)=0.000 E(CDIH)=27.574 E(NCS )=0.000 E(NOE )=104.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2008.628 E(kin)=8233.136 temperature=471.826 | | Etotal =-10241.764 grad(E)=35.288 E(BOND)=2684.214 E(ANGL)=2373.086 | | E(DIHE)=2868.072 E(IMPR)=295.310 E(VDW )=429.187 E(ELEC)=-19007.678 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=99.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.248 E(kin)=8341.296 temperature=478.024 | | Etotal =-10193.544 grad(E)=35.080 E(BOND)=2655.813 E(ANGL)=2393.450 | | E(DIHE)=2891.993 E(IMPR)=286.397 E(VDW )=378.614 E(ELEC)=-18934.175 | | E(HARM)=0.000 E(CDIH)=28.120 E(NCS )=0.000 E(NOE )=106.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.959 E(kin)=59.331 temperature=3.400 | | Etotal =127.117 grad(E)=0.334 E(BOND)=48.186 E(ANGL)=59.418 | | E(DIHE)=12.138 E(IMPR)=29.663 E(VDW )=33.561 E(ELEC)=70.055 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=11.309 | | 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 689155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1953.409 E(kin)=8347.396 temperature=478.374 | | Etotal =-10300.805 grad(E)=34.627 E(BOND)=2606.448 E(ANGL)=2384.744 | | E(DIHE)=2886.887 E(IMPR)=291.522 E(VDW )=354.286 E(ELEC)=-18955.599 | | E(HARM)=0.000 E(CDIH)=27.212 E(NCS )=0.000 E(NOE )=103.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.931 E(kin)=8282.495 temperature=474.654 | | Etotal =-10262.426 grad(E)=34.883 E(BOND)=2635.800 E(ANGL)=2365.157 | | E(DIHE)=2902.101 E(IMPR)=286.139 E(VDW )=310.887 E(ELEC)=-18892.921 | | E(HARM)=0.000 E(CDIH)=23.956 E(NCS )=0.000 E(NOE )=106.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.318 E(kin)=49.304 temperature=2.826 | | Etotal =53.391 grad(E)=0.336 E(BOND)=41.204 E(ANGL)=41.029 | | E(DIHE)=15.850 E(IMPR)=6.129 E(VDW )=69.941 E(ELEC)=70.325 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=6.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1916.090 E(kin)=8311.895 temperature=476.339 | | Etotal =-10227.985 grad(E)=34.982 E(BOND)=2645.807 E(ANGL)=2379.304 | | E(DIHE)=2897.047 E(IMPR)=286.268 E(VDW )=344.750 E(ELEC)=-18913.548 | | E(HARM)=0.000 E(CDIH)=26.038 E(NCS )=0.000 E(NOE )=106.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.913 E(kin)=61.967 temperature=3.551 | | Etotal =103.397 grad(E)=0.349 E(BOND)=45.935 E(ANGL)=52.982 | | E(DIHE)=14.994 E(IMPR)=21.418 E(VDW )=64.466 E(ELEC)=73.159 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=9.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2027.916 E(kin)=8362.921 temperature=479.264 | | Etotal =-10390.837 grad(E)=34.676 E(BOND)=2640.642 E(ANGL)=2296.715 | | E(DIHE)=2897.882 E(IMPR)=257.619 E(VDW )=342.818 E(ELEC)=-18989.417 | | E(HARM)=0.000 E(CDIH)=30.870 E(NCS )=0.000 E(NOE )=132.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.481 E(kin)=8298.946 temperature=475.597 | | Etotal =-10291.427 grad(E)=34.888 E(BOND)=2640.735 E(ANGL)=2384.920 | | E(DIHE)=2902.230 E(IMPR)=277.990 E(VDW )=332.638 E(ELEC)=-18961.005 | | E(HARM)=0.000 E(CDIH)=25.721 E(NCS )=0.000 E(NOE )=105.344 | | 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)=33.233 E(kin)=35.309 temperature=2.024 | | Etotal =49.939 grad(E)=0.250 E(BOND)=37.783 E(ANGL)=35.788 | | E(DIHE)=7.597 E(IMPR)=9.615 E(VDW )=38.479 E(ELEC)=25.536 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=13.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1941.553 E(kin)=8307.579 temperature=476.092 | | Etotal =-10249.132 grad(E)=34.951 E(BOND)=2644.116 E(ANGL)=2381.176 | | E(DIHE)=2898.775 E(IMPR)=283.509 E(VDW )=340.713 E(ELEC)=-18929.367 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=106.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.071 E(kin)=54.889 temperature=3.146 | | Etotal =94.090 grad(E)=0.323 E(BOND)=43.454 E(ANGL)=48.013 | | E(DIHE)=13.232 E(IMPR)=18.758 E(VDW )=57.417 E(ELEC)=65.467 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=10.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2132.533 E(kin)=8374.495 temperature=479.927 | | Etotal =-10507.028 grad(E)=34.677 E(BOND)=2657.295 E(ANGL)=2273.106 | | E(DIHE)=2901.088 E(IMPR)=258.522 E(VDW )=476.863 E(ELEC)=-19215.123 | | E(HARM)=0.000 E(CDIH)=25.981 E(NCS )=0.000 E(NOE )=115.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.351 E(kin)=8301.912 temperature=475.767 | | Etotal =-10423.263 grad(E)=34.782 E(BOND)=2633.874 E(ANGL)=2315.610 | | E(DIHE)=2912.714 E(IMPR)=263.140 E(VDW )=421.635 E(ELEC)=-19109.794 | | E(HARM)=0.000 E(CDIH)=22.576 E(NCS )=0.000 E(NOE )=116.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.118 E(kin)=52.365 temperature=3.001 | | Etotal =56.706 grad(E)=0.319 E(BOND)=44.882 E(ANGL)=38.367 | | E(DIHE)=8.304 E(IMPR)=8.949 E(VDW )=35.575 E(ELEC)=54.208 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=5.447 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1986.503 E(kin)=8306.162 temperature=476.011 | | Etotal =-10292.665 grad(E)=34.908 E(BOND)=2641.556 E(ANGL)=2364.784 | | E(DIHE)=2902.260 E(IMPR)=278.417 E(VDW )=360.943 E(ELEC)=-18974.474 | | E(HARM)=0.000 E(CDIH)=25.093 E(NCS )=0.000 E(NOE )=108.756 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.836 E(kin)=54.324 temperature=3.113 | | Etotal =114.582 grad(E)=0.330 E(BOND)=44.039 E(ANGL)=53.879 | | E(DIHE)=13.601 E(IMPR)=19.019 E(VDW )=63.378 E(ELEC)=100.264 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=10.797 | | E(COUP)=0.000 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] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.04101 0.00462 -0.00483 ang. mom. [amu A/ps] :-112532.73185 -8665.40830-211285.25313 kin. ener. [Kcal/mol] : 0.60386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-2529.034 E(kin)=7865.670 temperature=450.767 | | Etotal =-10394.704 grad(E)=34.281 E(BOND)=2610.152 E(ANGL)=2329.165 | | E(DIHE)=2901.088 E(IMPR)=361.930 E(VDW )=476.863 E(ELEC)=-19215.123 | | E(HARM)=0.000 E(CDIH)=25.981 E(NCS )=0.000 E(NOE )=115.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2955.684 E(kin)=7887.630 temperature=452.025 | | Etotal =-10843.314 grad(E)=33.839 E(BOND)=2603.887 E(ANGL)=2143.824 | | E(DIHE)=2895.854 E(IMPR)=296.105 E(VDW )=410.565 E(ELEC)=-19313.747 | | E(HARM)=0.000 E(CDIH)=17.025 E(NCS )=0.000 E(NOE )=103.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.952 E(kin)=7904.976 temperature=453.020 | | Etotal =-10693.927 grad(E)=34.174 E(BOND)=2614.468 E(ANGL)=2185.788 | | E(DIHE)=2895.479 E(IMPR)=309.374 E(VDW )=466.406 E(ELEC)=-19294.078 | | E(HARM)=0.000 E(CDIH)=20.970 E(NCS )=0.000 E(NOE )=107.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.285 E(kin)=50.901 temperature=2.917 | | Etotal =128.874 grad(E)=0.268 E(BOND)=46.319 E(ANGL)=52.115 | | E(DIHE)=15.318 E(IMPR)=11.148 E(VDW )=17.923 E(ELEC)=52.066 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=6.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3066.536 E(kin)=7801.737 temperature=447.103 | | Etotal =-10868.273 grad(E)=34.007 E(BOND)=2593.151 E(ANGL)=2187.113 | | E(DIHE)=2880.248 E(IMPR)=321.126 E(VDW )=484.880 E(ELEC)=-19455.981 | | E(HARM)=0.000 E(CDIH)=18.198 E(NCS )=0.000 E(NOE )=102.991 | | 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)=-2995.696 E(kin)=7864.724 temperature=450.713 | | Etotal =-10860.420 grad(E)=33.919 E(BOND)=2581.124 E(ANGL)=2170.552 | | E(DIHE)=2877.612 E(IMPR)=316.872 E(VDW )=407.319 E(ELEC)=-19344.814 | | E(HARM)=0.000 E(CDIH)=21.241 E(NCS )=0.000 E(NOE )=109.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.094 E(kin)=44.469 temperature=2.548 | | Etotal =67.463 grad(E)=0.230 E(BOND)=36.471 E(ANGL)=30.870 | | E(DIHE)=9.635 E(IMPR)=11.892 E(VDW )=22.902 E(ELEC)=69.370 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=14.526 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2892.324 E(kin)=7884.850 temperature=451.866 | | Etotal =-10777.174 grad(E)=34.047 E(BOND)=2597.796 E(ANGL)=2178.170 | | E(DIHE)=2886.545 E(IMPR)=313.123 E(VDW )=436.862 E(ELEC)=-19319.446 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=108.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.706 E(kin)=51.858 temperature=2.972 | | Etotal =132.325 grad(E)=0.281 E(BOND)=44.897 E(ANGL)=43.503 | | E(DIHE)=15.606 E(IMPR)=12.120 E(VDW )=35.996 E(ELEC)=66.371 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=11.309 | | 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 691283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3243.154 E(kin)=7861.731 temperature=450.541 | | Etotal =-11104.886 grad(E)=33.458 E(BOND)=2572.774 E(ANGL)=2121.232 | | E(DIHE)=2878.289 E(IMPR)=306.502 E(VDW )=509.710 E(ELEC)=-19602.675 | | E(HARM)=0.000 E(CDIH)=18.995 E(NCS )=0.000 E(NOE )=90.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.752 E(kin)=7874.978 temperature=451.300 | | Etotal =-10948.730 grad(E)=33.783 E(BOND)=2580.630 E(ANGL)=2167.410 | | E(DIHE)=2883.197 E(IMPR)=308.566 E(VDW )=490.764 E(ELEC)=-19504.518 | | E(HARM)=0.000 E(CDIH)=19.980 E(NCS )=0.000 E(NOE )=105.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.921 E(kin)=52.735 temperature=3.022 | | Etotal =108.673 grad(E)=0.252 E(BOND)=41.697 E(ANGL)=40.800 | | E(DIHE)=7.124 E(IMPR)=9.020 E(VDW )=25.645 E(ELEC)=89.332 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=6.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2952.800 E(kin)=7881.559 temperature=451.678 | | Etotal =-10834.359 grad(E)=33.959 E(BOND)=2592.074 E(ANGL)=2174.583 | | E(DIHE)=2885.429 E(IMPR)=311.604 E(VDW )=454.830 E(ELEC)=-19381.136 | | E(HARM)=0.000 E(CDIH)=20.730 E(NCS )=0.000 E(NOE )=107.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.349 E(kin)=52.359 temperature=3.001 | | Etotal =148.829 grad(E)=0.299 E(BOND)=44.597 E(ANGL)=42.922 | | E(DIHE)=13.482 E(IMPR)=11.387 E(VDW )=41.577 E(ELEC)=114.927 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3170.187 E(kin)=7877.888 temperature=451.467 | | Etotal =-11048.075 grad(E)=33.577 E(BOND)=2567.840 E(ANGL)=2122.783 | | E(DIHE)=2875.821 E(IMPR)=315.516 E(VDW )=502.467 E(ELEC)=-19541.670 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=96.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3156.126 E(kin)=7843.884 temperature=449.519 | | Etotal =-11000.010 grad(E)=33.675 E(BOND)=2573.982 E(ANGL)=2163.608 | | E(DIHE)=2873.625 E(IMPR)=294.118 E(VDW )=537.602 E(ELEC)=-19566.734 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=102.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.660 E(kin)=41.580 temperature=2.383 | | Etotal =43.363 grad(E)=0.205 E(BOND)=45.818 E(ANGL)=29.816 | | E(DIHE)=7.235 E(IMPR)=12.608 E(VDW )=41.638 E(ELEC)=52.091 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=5.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3003.631 E(kin)=7872.141 temperature=451.138 | | Etotal =-10875.772 grad(E)=33.888 E(BOND)=2587.551 E(ANGL)=2171.839 | | E(DIHE)=2882.478 E(IMPR)=307.232 E(VDW )=475.523 E(ELEC)=-19427.536 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=106.354 | | E(COUP)=0.000 E(CARB)=0.000 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)=161.825 E(kin)=52.483 temperature=3.008 | | Etotal =149.090 grad(E)=0.304 E(BOND)=45.583 E(ANGL)=40.331 | | E(DIHE)=13.249 E(IMPR)=13.940 E(VDW )=54.905 E(ELEC)=130.550 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=9.418 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.03485 0.05463 0.04978 ang. mom. [amu A/ps] : 247002.35378 96713.90205 144623.40772 kin. ener. [Kcal/mol] : 2.33532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-3433.880 E(kin)=7473.867 temperature=428.314 | | Etotal =-10907.747 grad(E)=33.290 E(BOND)=2523.617 E(ANGL)=2181.127 | | E(DIHE)=2875.821 E(IMPR)=441.722 E(VDW )=502.467 E(ELEC)=-19541.670 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=96.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3996.612 E(kin)=7457.981 temperature=427.403 | | Etotal =-11454.593 grad(E)=32.401 E(BOND)=2410.462 E(ANGL)=2064.243 | | E(DIHE)=2868.717 E(IMPR)=384.751 E(VDW )=582.905 E(ELEC)=-19876.197 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=94.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3768.001 E(kin)=7484.043 temperature=428.897 | | Etotal =-11252.044 grad(E)=32.838 E(BOND)=2494.457 E(ANGL)=2102.509 | | E(DIHE)=2878.813 E(IMPR)=358.399 E(VDW )=527.497 E(ELEC)=-19730.266 | | E(HARM)=0.000 E(CDIH)=18.373 E(NCS )=0.000 E(NOE )=98.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.247 E(kin)=53.817 temperature=3.084 | | Etotal =163.751 grad(E)=0.297 E(BOND)=48.474 E(ANGL)=51.392 | | E(DIHE)=12.679 E(IMPR)=27.152 E(VDW )=35.690 E(ELEC)=108.110 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4067.632 E(kin)=7337.119 temperature=420.477 | | Etotal =-11404.751 grad(E)=32.876 E(BOND)=2491.487 E(ANGL)=2046.489 | | E(DIHE)=2878.141 E(IMPR)=347.721 E(VDW )=565.559 E(ELEC)=-19866.241 | | E(HARM)=0.000 E(CDIH)=20.221 E(NCS )=0.000 E(NOE )=111.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4032.845 E(kin)=7423.956 temperature=425.453 | | Etotal =-11456.802 grad(E)=32.605 E(BOND)=2471.998 E(ANGL)=2039.824 | | E(DIHE)=2875.083 E(IMPR)=351.277 E(VDW )=548.850 E(ELEC)=-19871.141 | | E(HARM)=0.000 E(CDIH)=20.300 E(NCS )=0.000 E(NOE )=107.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.886 E(kin)=56.648 temperature=3.246 | | Etotal =66.761 grad(E)=0.403 E(BOND)=47.372 E(ANGL)=41.543 | | E(DIHE)=8.969 E(IMPR)=13.300 E(VDW )=19.256 E(ELEC)=29.056 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=8.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3900.423 E(kin)=7454.000 temperature=427.175 | | Etotal =-11354.423 grad(E)=32.722 E(BOND)=2483.228 E(ANGL)=2071.166 | | E(DIHE)=2876.948 E(IMPR)=354.838 E(VDW )=538.174 E(ELEC)=-19800.703 | | E(HARM)=0.000 E(CDIH)=19.337 E(NCS )=0.000 E(NOE )=102.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.052 E(kin)=62.891 temperature=3.604 | | Etotal =161.608 grad(E)=0.373 E(BOND)=49.224 E(ANGL)=56.265 | | E(DIHE)=11.139 E(IMPR)=21.673 E(VDW )=30.599 E(ELEC)=105.959 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=8.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4197.058 E(kin)=7444.368 temperature=426.623 | | Etotal =-11641.425 grad(E)=32.446 E(BOND)=2406.533 E(ANGL)=1979.511 | | E(DIHE)=2902.689 E(IMPR)=350.578 E(VDW )=546.414 E(ELEC)=-19950.792 | | E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=108.815 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4097.103 E(kin)=7433.953 temperature=426.026 | | Etotal =-11531.056 grad(E)=32.556 E(BOND)=2464.871 E(ANGL)=2038.854 | | E(DIHE)=2894.184 E(IMPR)=339.212 E(VDW )=544.874 E(ELEC)=-19932.046 | | E(HARM)=0.000 E(CDIH)=17.579 E(NCS )=0.000 E(NOE )=101.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.472 E(kin)=42.459 temperature=2.433 | | Etotal =66.363 grad(E)=0.237 E(BOND)=38.900 E(ANGL)=32.963 | | E(DIHE)=11.615 E(IMPR)=13.276 E(VDW )=28.275 E(ELEC)=64.013 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.608 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3965.983 E(kin)=7447.318 temperature=426.792 | | Etotal =-11413.301 grad(E)=32.667 E(BOND)=2477.109 E(ANGL)=2060.396 | | E(DIHE)=2882.693 E(IMPR)=349.629 E(VDW )=540.407 E(ELEC)=-19844.484 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=102.199 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.807 E(kin)=57.681 temperature=3.306 | | Etotal =160.663 grad(E)=0.343 E(BOND)=46.847 E(ANGL)=52.007 | | E(DIHE)=13.918 E(IMPR)=20.644 E(VDW )=30.011 E(ELEC)=112.625 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=8.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4165.870 E(kin)=7439.055 temperature=426.319 | | Etotal =-11604.926 grad(E)=32.471 E(BOND)=2456.472 E(ANGL)=2017.299 | | E(DIHE)=2886.635 E(IMPR)=331.801 E(VDW )=585.722 E(ELEC)=-20011.238 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=114.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4202.097 E(kin)=7411.998 temperature=424.768 | | Etotal =-11614.095 grad(E)=32.439 E(BOND)=2451.443 E(ANGL)=2053.710 | | E(DIHE)=2883.708 E(IMPR)=344.184 E(VDW )=543.094 E(ELEC)=-20016.874 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=109.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.810 E(kin)=32.224 temperature=1.847 | | Etotal =35.026 grad(E)=0.145 E(BOND)=31.351 E(ANGL)=30.591 | | E(DIHE)=9.403 E(IMPR)=12.847 E(VDW )=23.995 E(ELEC)=20.928 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4025.012 E(kin)=7438.488 temperature=426.286 | | Etotal =-11463.499 grad(E)=32.610 E(BOND)=2470.692 E(ANGL)=2058.724 | | E(DIHE)=2882.947 E(IMPR)=348.268 E(VDW )=541.079 E(ELEC)=-19887.582 | | E(HARM)=0.000 E(CDIH)=18.296 E(NCS )=0.000 E(NOE )=104.077 | | E(COUP)=0.000 E(CARB)=0.000 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)=185.727 E(kin)=54.670 temperature=3.133 | | Etotal =165.003 grad(E)=0.321 E(BOND)=44.891 E(ANGL)=47.654 | | E(DIHE)=12.945 E(IMPR)=19.143 E(VDW )=28.649 E(ELEC)=123.268 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=8.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00576 -0.04463 0.00059 ang. mom. [amu A/ps] : 113622.65633 -34313.80903 189080.06728 kin. ener. [Kcal/mol] : 0.70840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-4533.235 E(kin)=6925.141 temperature=396.867 | | Etotal =-11458.375 grad(E)=32.217 E(BOND)=2413.602 E(ANGL)=2073.998 | | E(DIHE)=2886.635 E(IMPR)=464.522 E(VDW )=585.722 E(ELEC)=-20011.238 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=114.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4973.235 E(kin)=6949.745 temperature=398.277 | | Etotal =-11922.981 grad(E)=31.494 E(BOND)=2320.910 E(ANGL)=1973.081 | | E(DIHE)=2893.422 E(IMPR)=372.780 E(VDW )=549.970 E(ELEC)=-20157.664 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=103.559 | | 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)=-4780.059 E(kin)=7033.587 temperature=403.082 | | Etotal =-11813.646 grad(E)=31.570 E(BOND)=2352.411 E(ANGL)=2004.283 | | E(DIHE)=2891.824 E(IMPR)=373.396 E(VDW )=550.060 E(ELEC)=-20110.432 | | E(HARM)=0.000 E(CDIH)=18.298 E(NCS )=0.000 E(NOE )=106.514 | | 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)=154.806 E(kin)=44.138 temperature=2.529 | | Etotal =145.850 grad(E)=0.237 E(BOND)=39.798 E(ANGL)=52.742 | | E(DIHE)=15.031 E(IMPR)=24.036 E(VDW )=9.157 E(ELEC)=67.013 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=6.913 | | 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 699105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5106.579 E(kin)=6981.911 temperature=400.120 | | Etotal =-12088.490 grad(E)=31.289 E(BOND)=2305.055 E(ANGL)=1925.266 | | E(DIHE)=2899.439 E(IMPR)=317.285 E(VDW )=672.615 E(ELEC)=-20351.824 | | E(HARM)=0.000 E(CDIH)=28.492 E(NCS )=0.000 E(NOE )=115.182 | | 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)=-5039.116 E(kin)=6997.392 temperature=401.008 | | Etotal =-12036.508 grad(E)=31.268 E(BOND)=2312.068 E(ANGL)=1944.639 | | E(DIHE)=2897.936 E(IMPR)=336.651 E(VDW )=591.510 E(ELEC)=-20249.616 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=109.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.278 E(kin)=40.788 temperature=2.338 | | Etotal =61.672 grad(E)=0.178 E(BOND)=34.663 E(ANGL)=35.509 | | E(DIHE)=7.877 E(IMPR)=13.628 E(VDW )=38.587 E(ELEC)=59.256 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4909.587 E(kin)=7015.490 temperature=402.045 | | Etotal =-11925.077 grad(E)=31.419 E(BOND)=2332.240 E(ANGL)=1974.461 | | E(DIHE)=2894.880 E(IMPR)=355.023 E(VDW )=570.785 E(ELEC)=-20180.024 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=107.940 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.274 E(kin)=46.189 temperature=2.647 | | Etotal =157.971 grad(E)=0.258 E(BOND)=42.422 E(ANGL)=53.950 | | E(DIHE)=12.383 E(IMPR)=26.820 E(VDW )=34.870 E(ELEC)=94.043 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=6.246 | | 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 699841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5336.766 E(kin)=7011.760 temperature=401.831 | | Etotal =-12348.527 grad(E)=30.800 E(BOND)=2294.171 E(ANGL)=1851.956 | | E(DIHE)=2900.176 E(IMPR)=340.220 E(VDW )=730.382 E(ELEC)=-20596.391 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=117.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5199.620 E(kin)=7007.934 temperature=401.612 | | Etotal =-12207.554 grad(E)=31.057 E(BOND)=2309.631 E(ANGL)=1914.994 | | E(DIHE)=2893.054 E(IMPR)=344.189 E(VDW )=721.598 E(ELEC)=-20518.449 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=110.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.570 E(kin)=36.787 temperature=2.108 | | Etotal =82.604 grad(E)=0.259 E(BOND)=37.021 E(ANGL)=32.976 | | E(DIHE)=7.052 E(IMPR)=7.606 E(VDW )=18.367 E(ELEC)=64.243 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=6.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5006.265 E(kin)=7012.971 temperature=401.900 | | Etotal =-12019.236 grad(E)=31.298 E(BOND)=2324.704 E(ANGL)=1954.639 | | E(DIHE)=2894.271 E(IMPR)=351.412 E(VDW )=621.056 E(ELEC)=-20292.832 | | E(HARM)=0.000 E(CDIH)=18.632 E(NCS )=0.000 E(NOE )=108.883 | | E(COUP)=0.000 E(CARB)=0.000 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)=200.355 E(kin)=43.429 temperature=2.489 | | Etotal =191.423 grad(E)=0.310 E(BOND)=42.073 E(ANGL)=55.576 | | E(DIHE)=10.933 E(IMPR)=22.911 E(VDW )=77.314 E(ELEC)=180.896 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5239.263 E(kin)=7062.578 temperature=404.743 | | Etotal =-12301.840 grad(E)=30.572 E(BOND)=2234.774 E(ANGL)=1973.037 | | E(DIHE)=2857.347 E(IMPR)=358.503 E(VDW )=579.534 E(ELEC)=-20425.870 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=100.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5295.640 E(kin)=6968.583 temperature=399.357 | | Etotal =-12264.223 grad(E)=30.974 E(BOND)=2295.290 E(ANGL)=1891.043 | | E(DIHE)=2879.068 E(IMPR)=338.007 E(VDW )=672.275 E(ELEC)=-20455.255 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=98.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.112 E(kin)=39.048 temperature=2.238 | | Etotal =65.274 grad(E)=0.163 E(BOND)=36.859 E(ANGL)=39.632 | | E(DIHE)=13.531 E(IMPR)=10.699 E(VDW )=41.194 E(ELEC)=80.455 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=9.983 | | 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)=-5078.609 E(kin)=7001.874 temperature=401.264 | | Etotal =-12080.483 grad(E)=31.217 E(BOND)=2317.350 E(ANGL)=1938.740 | | E(DIHE)=2890.471 E(IMPR)=348.061 E(VDW )=633.861 E(ELEC)=-20333.438 | | E(HARM)=0.000 E(CDIH)=18.262 E(NCS )=0.000 E(NOE )=106.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.793 E(kin)=46.531 temperature=2.667 | | Etotal =199.501 grad(E)=0.314 E(BOND)=42.773 E(ANGL)=58.886 | | E(DIHE)=13.370 E(IMPR)=21.354 E(VDW )=73.479 E(ELEC)=176.372 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.02020 -0.05090 0.02643 ang. mom. [amu A/ps] :-199482.82362-229287.06292-206351.71280 kin. ener. [Kcal/mol] : 1.29307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-5574.331 E(kin)=6563.305 temperature=376.131 | | Etotal =-12137.636 grad(E)=30.459 E(BOND)=2197.509 E(ANGL)=2031.105 | | E(DIHE)=2857.347 E(IMPR)=501.905 E(VDW )=579.534 E(ELEC)=-20425.870 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=100.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6157.052 E(kin)=6533.435 temperature=374.419 | | Etotal =-12690.487 grad(E)=29.877 E(BOND)=2197.216 E(ANGL)=1818.700 | | E(DIHE)=2896.252 E(IMPR)=342.201 E(VDW )=718.966 E(ELEC)=-20796.708 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=117.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5870.539 E(kin)=6614.885 temperature=379.087 | | Etotal =-12485.423 grad(E)=30.275 E(BOND)=2223.935 E(ANGL)=1864.389 | | E(DIHE)=2880.502 E(IMPR)=376.043 E(VDW )=639.116 E(ELEC)=-20590.845 | | E(HARM)=0.000 E(CDIH)=20.441 E(NCS )=0.000 E(NOE )=100.995 | | 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)=196.762 E(kin)=44.416 temperature=2.545 | | Etotal =194.343 grad(E)=0.274 E(BOND)=44.439 E(ANGL)=54.252 | | E(DIHE)=13.619 E(IMPR)=36.276 E(VDW )=31.037 E(ELEC)=124.003 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6197.131 E(kin)=6477.183 temperature=371.195 | | Etotal =-12674.314 grad(E)=30.116 E(BOND)=2200.954 E(ANGL)=1825.213 | | E(DIHE)=2891.687 E(IMPR)=337.524 E(VDW )=666.787 E(ELEC)=-20731.982 | | E(HARM)=0.000 E(CDIH)=26.744 E(NCS )=0.000 E(NOE )=108.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6172.314 E(kin)=6547.698 temperature=375.236 | | Etotal =-12720.013 grad(E)=29.948 E(BOND)=2194.983 E(ANGL)=1814.687 | | E(DIHE)=2885.986 E(IMPR)=339.633 E(VDW )=709.424 E(ELEC)=-20786.959 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=104.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.127 E(kin)=35.148 temperature=2.014 | | Etotal =49.172 grad(E)=0.127 E(BOND)=34.927 E(ANGL)=27.972 | | E(DIHE)=8.148 E(IMPR)=14.343 E(VDW )=26.905 E(ELEC)=30.772 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=6.904 | | 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)=-6021.427 E(kin)=6581.291 temperature=377.162 | | Etotal =-12602.718 grad(E)=30.111 E(BOND)=2209.459 E(ANGL)=1839.538 | | E(DIHE)=2883.244 E(IMPR)=357.838 E(VDW )=674.270 E(ELEC)=-20688.902 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=102.599 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.006 E(kin)=52.274 temperature=2.996 | | Etotal =183.988 grad(E)=0.269 E(BOND)=42.508 E(ANGL)=49.803 | | E(DIHE)=11.552 E(IMPR)=33.049 E(VDW )=45.600 E(ELEC)=133.330 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6185.240 E(kin)=6538.853 temperature=374.730 | | Etotal =-12724.093 grad(E)=30.191 E(BOND)=2219.883 E(ANGL)=1787.026 | | E(DIHE)=2864.539 E(IMPR)=360.291 E(VDW )=702.427 E(ELEC)=-20781.490 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=104.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6203.122 E(kin)=6543.446 temperature=374.993 | | Etotal =-12746.568 grad(E)=29.978 E(BOND)=2190.092 E(ANGL)=1809.920 | | E(DIHE)=2871.081 E(IMPR)=343.935 E(VDW )=691.317 E(ELEC)=-20779.433 | | E(HARM)=0.000 E(CDIH)=19.463 E(NCS )=0.000 E(NOE )=107.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.339 E(kin)=31.068 temperature=1.780 | | Etotal =35.218 grad(E)=0.159 E(BOND)=28.864 E(ANGL)=23.685 | | E(DIHE)=10.427 E(IMPR)=17.417 E(VDW )=16.619 E(ELEC)=26.664 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6081.992 E(kin)=6568.676 temperature=376.439 | | Etotal =-12650.668 grad(E)=30.067 E(BOND)=2203.004 E(ANGL)=1829.665 | | E(DIHE)=2879.189 E(IMPR)=353.204 E(VDW )=679.952 E(ELEC)=-20719.079 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=104.085 | | 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 150 steps ----------------------- | E(kin)+E(total)=189.847 E(kin)=49.616 temperature=2.843 | | Etotal =166.071 grad(E)=0.246 E(BOND)=39.569 E(ANGL)=45.117 | | E(DIHE)=12.573 E(IMPR)=29.534 E(VDW )=39.279 E(ELEC)=117.939 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6259.004 E(kin)=6507.828 temperature=372.952 | | Etotal =-12766.832 grad(E)=29.915 E(BOND)=2247.365 E(ANGL)=1821.548 | | E(DIHE)=2891.156 E(IMPR)=343.980 E(VDW )=741.312 E(ELEC)=-20936.115 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=105.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6206.942 E(kin)=6551.590 temperature=375.460 | | Etotal =-12758.532 grad(E)=29.995 E(BOND)=2181.554 E(ANGL)=1825.004 | | E(DIHE)=2874.029 E(IMPR)=331.161 E(VDW )=688.346 E(ELEC)=-20784.039 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=107.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.260 E(kin)=30.906 temperature=1.771 | | Etotal =42.695 grad(E)=0.160 E(BOND)=31.191 E(ANGL)=31.340 | | E(DIHE)=11.857 E(IMPR)=7.429 E(VDW )=45.773 E(ELEC)=81.856 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6113.229 E(kin)=6564.405 temperature=376.194 | | Etotal =-12677.634 grad(E)=30.049 E(BOND)=2197.641 E(ANGL)=1828.500 | | E(DIHE)=2877.899 E(IMPR)=347.693 E(VDW )=682.051 E(ELEC)=-20735.319 | | E(HARM)=0.000 E(CDIH)=18.955 E(NCS )=0.000 E(NOE )=104.946 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.662 E(kin)=46.258 temperature=2.651 | | Etotal =152.715 grad(E)=0.230 E(BOND)=38.778 E(ANGL)=42.146 | | E(DIHE)=12.598 E(IMPR)=27.551 E(VDW )=41.160 E(ELEC)=113.572 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=8.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.02573 0.02811 0.05203 ang. mom. [amu A/ps] :-207813.40685-139160.19675 244742.75580 kin. ener. [Kcal/mol] : 1.45484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-6496.291 E(kin)=6112.037 temperature=350.270 | | Etotal =-12608.328 grad(E)=29.910 E(BOND)=2211.800 E(ANGL)=1878.025 | | E(DIHE)=2891.156 E(IMPR)=481.573 E(VDW )=741.312 E(ELEC)=-20936.115 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=105.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7020.504 E(kin)=6114.461 temperature=350.408 | | Etotal =-13134.966 grad(E)=29.246 E(BOND)=2192.714 E(ANGL)=1704.240 | | E(DIHE)=2892.849 E(IMPR)=337.569 E(VDW )=783.857 E(ELEC)=-21169.750 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=105.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6815.339 E(kin)=6171.805 temperature=353.695 | | Etotal =-12987.143 grad(E)=29.494 E(BOND)=2152.362 E(ANGL)=1794.291 | | E(DIHE)=2890.647 E(IMPR)=360.381 E(VDW )=748.721 E(ELEC)=-21058.407 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=108.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.266 E(kin)=51.081 temperature=2.927 | | Etotal =159.340 grad(E)=0.347 E(BOND)=43.797 E(ANGL)=54.304 | | E(DIHE)=5.173 E(IMPR)=26.864 E(VDW )=31.835 E(ELEC)=57.526 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7250.099 E(kin)=6172.294 temperature=353.723 | | Etotal =-13422.393 grad(E)=28.603 E(BOND)=2113.897 E(ANGL)=1678.922 | | E(DIHE)=2895.054 E(IMPR)=309.245 E(VDW )=786.942 E(ELEC)=-21329.330 | | E(HARM)=0.000 E(CDIH)=18.855 E(NCS )=0.000 E(NOE )=104.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7154.921 E(kin)=6136.209 temperature=351.655 | | Etotal =-13291.130 grad(E)=29.067 E(BOND)=2104.062 E(ANGL)=1722.391 | | E(DIHE)=2888.844 E(IMPR)=336.481 E(VDW )=752.775 E(ELEC)=-21217.527 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=106.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.296 E(kin)=40.059 temperature=2.296 | | Etotal =74.357 grad(E)=0.327 E(BOND)=32.333 E(ANGL)=40.202 | | E(DIHE)=8.292 E(IMPR)=10.977 E(VDW )=20.586 E(ELEC)=60.669 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=8.983 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6985.130 E(kin)=6154.007 temperature=352.675 | | Etotal =-13139.137 grad(E)=29.281 E(BOND)=2128.212 E(ANGL)=1758.341 | | E(DIHE)=2889.746 E(IMPR)=348.431 E(VDW )=750.748 E(ELEC)=-21137.967 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=107.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.394 E(kin)=49.231 temperature=2.821 | | Etotal =196.370 grad(E)=0.399 E(BOND)=45.443 E(ANGL)=59.791 | | E(DIHE)=6.970 E(IMPR)=23.746 E(VDW )=26.884 E(ELEC)=99.120 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7302.101 E(kin)=6122.479 temperature=350.868 | | Etotal =-13424.579 grad(E)=28.455 E(BOND)=2085.404 E(ANGL)=1708.057 | | E(DIHE)=2882.652 E(IMPR)=324.187 E(VDW )=801.129 E(ELEC)=-21335.293 | | E(HARM)=0.000 E(CDIH)=16.886 E(NCS )=0.000 E(NOE )=92.399 | | 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)=-7314.066 E(kin)=6111.831 temperature=350.258 | | Etotal =-13425.897 grad(E)=28.886 E(BOND)=2090.400 E(ANGL)=1718.918 | | E(DIHE)=2881.849 E(IMPR)=327.163 E(VDW )=776.599 E(ELEC)=-21341.311 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=105.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.345 E(kin)=42.128 temperature=2.414 | | Etotal =46.830 grad(E)=0.306 E(BOND)=32.115 E(ANGL)=27.977 | | E(DIHE)=10.069 E(IMPR)=16.715 E(VDW )=20.299 E(ELEC)=27.568 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=8.895 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7094.775 E(kin)=6139.948 temperature=351.869 | | Etotal =-13234.723 grad(E)=29.149 E(BOND)=2115.608 E(ANGL)=1745.200 | | E(DIHE)=2887.113 E(IMPR)=341.342 E(VDW )=759.365 E(ELEC)=-21205.749 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=106.744 | | E(COUP)=0.000 E(CARB)=0.000 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)=236.343 E(kin)=51.017 temperature=2.924 | | Etotal =211.452 grad(E)=0.415 E(BOND)=45.147 E(ANGL)=54.677 | | E(DIHE)=8.946 E(IMPR)=23.866 E(VDW )=27.707 E(ELEC)=126.459 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=8.424 | | 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 711432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7345.271 E(kin)=6210.951 temperature=355.938 | | Etotal =-13556.222 grad(E)=28.612 E(BOND)=2088.182 E(ANGL)=1704.505 | | E(DIHE)=2874.326 E(IMPR)=342.582 E(VDW )=842.647 E(ELEC)=-21531.921 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=104.905 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7299.832 E(kin)=6116.182 temperature=350.507 | | Etotal =-13416.013 grad(E)=28.898 E(BOND)=2100.138 E(ANGL)=1743.014 | | E(DIHE)=2874.220 E(IMPR)=338.878 E(VDW )=806.952 E(ELEC)=-21395.567 | | E(HARM)=0.000 E(CDIH)=16.764 E(NCS )=0.000 E(NOE )=99.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.928 E(kin)=46.315 temperature=2.654 | | Etotal =58.258 grad(E)=0.207 E(BOND)=31.626 E(ANGL)=30.326 | | E(DIHE)=8.016 E(IMPR)=8.056 E(VDW )=39.889 E(ELEC)=71.875 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=6.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7146.039 E(kin)=6134.007 temperature=351.529 | | Etotal =-13280.046 grad(E)=29.086 E(BOND)=2111.740 E(ANGL)=1744.653 | | E(DIHE)=2883.890 E(IMPR)=340.726 E(VDW )=771.262 E(ELEC)=-21253.203 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=104.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.791 E(kin)=50.934 temperature=2.919 | | Etotal =201.358 grad(E)=0.389 E(BOND)=42.703 E(ANGL)=49.729 | | E(DIHE)=10.357 E(IMPR)=21.084 E(VDW )=37.392 E(ELEC)=141.567 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=8.523 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.04693 -0.01525 -0.01019 ang. mom. [amu A/ps] : 52116.45060 -64058.89120 33647.00856 kin. ener. [Kcal/mol] : 0.88812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-7711.665 E(kin)=5690.383 temperature=326.105 | | Etotal =-13402.048 grad(E)=28.664 E(BOND)=2054.580 E(ANGL)=1755.249 | | E(DIHE)=2874.326 E(IMPR)=479.614 E(VDW )=842.647 E(ELEC)=-21531.921 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=104.905 | | 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 713234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8137.338 E(kin)=5705.232 temperature=326.956 | | Etotal =-13842.570 grad(E)=28.145 E(BOND)=2007.569 E(ANGL)=1633.892 | | E(DIHE)=2902.167 E(IMPR)=312.951 E(VDW )=796.198 E(ELEC)=-21593.043 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=85.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7996.845 E(kin)=5723.732 temperature=328.017 | | Etotal =-13720.577 grad(E)=28.220 E(BOND)=2035.375 E(ANGL)=1639.136 | | E(DIHE)=2891.898 E(IMPR)=337.121 E(VDW )=799.079 E(ELEC)=-21538.850 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=100.100 | | 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)=138.648 E(kin)=46.489 temperature=2.664 | | Etotal =114.765 grad(E)=0.253 E(BOND)=32.246 E(ANGL)=39.424 | | E(DIHE)=9.606 E(IMPR)=35.224 E(VDW )=23.523 E(ELEC)=27.667 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=8.625 | | 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 712822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8324.220 E(kin)=5633.930 temperature=322.870 | | Etotal =-13958.150 grad(E)=28.370 E(BOND)=2003.107 E(ANGL)=1559.819 | | E(DIHE)=2890.814 E(IMPR)=306.101 E(VDW )=901.893 E(ELEC)=-21745.803 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=112.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8257.016 E(kin)=5693.307 temperature=326.273 | | Etotal =-13950.323 grad(E)=27.933 E(BOND)=2004.035 E(ANGL)=1588.291 | | E(DIHE)=2896.388 E(IMPR)=321.632 E(VDW )=799.871 E(ELEC)=-21677.433 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=102.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.103 E(kin)=30.849 temperature=1.768 | | Etotal =59.295 grad(E)=0.199 E(BOND)=30.109 E(ANGL)=29.292 | | E(DIHE)=12.144 E(IMPR)=9.179 E(VDW )=41.421 E(ELEC)=60.712 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8126.930 E(kin)=5708.520 temperature=327.145 | | Etotal =-13835.450 grad(E)=28.076 E(BOND)=2019.705 E(ANGL)=1613.714 | | E(DIHE)=2894.143 E(IMPR)=329.376 E(VDW )=799.475 E(ELEC)=-21608.142 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=101.302 | | E(COUP)=0.000 E(CARB)=0.000 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)=168.525 E(kin)=42.283 temperature=2.423 | | Etotal =146.763 grad(E)=0.269 E(BOND)=34.910 E(ANGL)=43.040 | | E(DIHE)=11.176 E(IMPR)=26.879 E(VDW )=33.685 E(ELEC)=83.827 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=7.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8292.408 E(kin)=5658.433 temperature=324.274 | | Etotal =-13950.841 grad(E)=27.961 E(BOND)=2012.995 E(ANGL)=1601.553 | | E(DIHE)=2881.435 E(IMPR)=317.017 E(VDW )=890.651 E(ELEC)=-21778.444 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=110.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8296.849 E(kin)=5666.728 temperature=324.750 | | Etotal =-13963.577 grad(E)=27.916 E(BOND)=2001.342 E(ANGL)=1594.918 | | E(DIHE)=2883.953 E(IMPR)=303.852 E(VDW )=898.189 E(ELEC)=-21765.317 | | E(HARM)=0.000 E(CDIH)=15.813 E(NCS )=0.000 E(NOE )=103.673 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.207 E(kin)=31.212 temperature=1.789 | | Etotal =35.708 grad(E)=0.240 E(BOND)=25.721 E(ANGL)=26.230 | | E(DIHE)=6.258 E(IMPR)=8.689 E(VDW )=23.300 E(ELEC)=38.697 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=8.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8183.570 E(kin)=5694.589 temperature=326.346 | | Etotal =-13878.159 grad(E)=28.023 E(BOND)=2013.584 E(ANGL)=1607.448 | | E(DIHE)=2890.747 E(IMPR)=320.868 E(VDW )=832.380 E(ELEC)=-21660.534 | | E(HARM)=0.000 E(CDIH)=15.255 E(NCS )=0.000 E(NOE )=102.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.687 E(kin)=43.644 temperature=2.501 | | Etotal =135.767 grad(E)=0.270 E(BOND)=33.286 E(ANGL)=39.279 | | E(DIHE)=10.927 E(IMPR)=25.526 E(VDW )=55.703 E(ELEC)=103.313 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=8.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8312.145 E(kin)=5727.708 temperature=328.244 | | Etotal =-14039.853 grad(E)=27.513 E(BOND)=2020.011 E(ANGL)=1601.610 | | E(DIHE)=2881.785 E(IMPR)=314.609 E(VDW )=939.207 E(ELEC)=-21924.852 | | E(HARM)=0.000 E(CDIH)=14.213 E(NCS )=0.000 E(NOE )=113.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8301.728 E(kin)=5674.495 temperature=325.195 | | Etotal =-13976.223 grad(E)=27.881 E(BOND)=2006.377 E(ANGL)=1600.553 | | E(DIHE)=2881.823 E(IMPR)=322.420 E(VDW )=902.576 E(ELEC)=-21808.576 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=104.228 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.281 E(kin)=34.488 temperature=1.976 | | Etotal =35.955 grad(E)=0.213 E(BOND)=33.729 E(ANGL)=28.755 | | E(DIHE)=8.468 E(IMPR)=8.013 E(VDW )=51.786 E(ELEC)=69.377 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=7.857 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8213.110 E(kin)=5689.565 temperature=326.058 | | Etotal =-13902.675 grad(E)=27.988 E(BOND)=2011.782 E(ANGL)=1605.724 | | E(DIHE)=2888.516 E(IMPR)=321.256 E(VDW )=849.929 E(ELEC)=-21697.544 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=102.626 | | E(COUP)=0.000 E(CARB)=0.000 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)=147.627 E(kin)=42.446 temperature=2.432 | | Etotal =126.296 grad(E)=0.264 E(BOND)=33.543 E(ANGL)=37.050 | | E(DIHE)=11.064 E(IMPR)=22.477 E(VDW )=62.622 E(ELEC)=115.403 | | E(HARM)=0.000 E(CDIH)=3.275 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.01293 -0.00733 -0.02942 ang. mom. [amu A/ps] : 18109.89636 -49755.04958 24376.43019 kin. ener. [Kcal/mol] : 0.38011 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-8695.835 E(kin)=5202.292 temperature=298.134 | | Etotal =-13898.127 grad(E)=27.631 E(BOND)=1987.596 E(ANGL)=1652.646 | | E(DIHE)=2881.785 E(IMPR)=437.712 E(VDW )=939.207 E(ELEC)=-21924.852 | | E(HARM)=0.000 E(CDIH)=14.213 E(NCS )=0.000 E(NOE )=113.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9177.571 E(kin)=5297.206 temperature=303.573 | | Etotal =-14474.777 grad(E)=26.883 E(BOND)=1895.222 E(ANGL)=1508.105 | | E(DIHE)=2895.547 E(IMPR)=286.894 E(VDW )=949.145 E(ELEC)=-22128.373 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=102.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8982.244 E(kin)=5296.056 temperature=303.507 | | Etotal =-14278.300 grad(E)=27.129 E(BOND)=1929.977 E(ANGL)=1515.817 | | E(DIHE)=2888.509 E(IMPR)=317.681 E(VDW )=914.858 E(ELEC)=-21968.544 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=108.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.200 E(kin)=46.235 temperature=2.650 | | Etotal =140.478 grad(E)=0.228 E(BOND)=38.592 E(ANGL)=44.173 | | E(DIHE)=9.100 E(IMPR)=35.098 E(VDW )=33.437 E(ELEC)=64.549 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9346.766 E(kin)=5183.867 temperature=297.078 | | Etotal =-14530.634 grad(E)=26.849 E(BOND)=1904.035 E(ANGL)=1484.682 | | E(DIHE)=2871.059 E(IMPR)=293.558 E(VDW )=909.380 E(ELEC)=-22123.516 | | E(HARM)=0.000 E(CDIH)=20.540 E(NCS )=0.000 E(NOE )=109.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9301.084 E(kin)=5253.055 temperature=301.043 | | Etotal =-14554.139 grad(E)=26.750 E(BOND)=1897.450 E(ANGL)=1462.873 | | E(DIHE)=2887.606 E(IMPR)=302.474 E(VDW )=927.475 E(ELEC)=-22156.316 | | E(HARM)=0.000 E(CDIH)=16.501 E(NCS )=0.000 E(NOE )=107.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.043 E(kin)=38.247 temperature=2.192 | | Etotal =61.254 grad(E)=0.167 E(BOND)=30.332 E(ANGL)=27.880 | | E(DIHE)=10.455 E(IMPR)=9.821 E(VDW )=18.259 E(ELEC)=40.852 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=5.187 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9141.664 E(kin)=5274.555 temperature=302.275 | | Etotal =-14416.219 grad(E)=26.939 E(BOND)=1913.714 E(ANGL)=1489.345 | | E(DIHE)=2888.057 E(IMPR)=310.077 E(VDW )=921.166 E(ELEC)=-22062.430 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=107.940 | | 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 100 steps ----------------------- | E(kin)+E(total)=198.609 E(kin)=47.566 temperature=2.726 | | Etotal =175.399 grad(E)=0.275 E(BOND)=38.330 E(ANGL)=45.443 | | E(DIHE)=9.811 E(IMPR)=26.869 E(VDW )=27.668 E(ELEC)=108.316 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=6.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9341.853 E(kin)=5275.919 temperature=302.353 | | Etotal =-14617.772 grad(E)=26.731 E(BOND)=1854.681 E(ANGL)=1477.121 | | E(DIHE)=2889.573 E(IMPR)=278.672 E(VDW )=940.776 E(ELEC)=-22169.888 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=96.591 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9331.307 E(kin)=5237.045 temperature=300.125 | | Etotal =-14568.352 grad(E)=26.668 E(BOND)=1894.435 E(ANGL)=1448.589 | | E(DIHE)=2875.844 E(IMPR)=295.718 E(VDW )=925.173 E(ELEC)=-22133.997 | | E(HARM)=0.000 E(CDIH)=15.944 E(NCS )=0.000 E(NOE )=109.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.798 E(kin)=33.478 temperature=1.919 | | Etotal =34.706 grad(E)=0.243 E(BOND)=29.760 E(ANGL)=25.821 | | E(DIHE)=6.435 E(IMPR)=8.916 E(VDW )=13.417 E(ELEC)=22.242 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=10.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9204.878 E(kin)=5262.052 temperature=301.558 | | Etotal =-14466.930 grad(E)=26.849 E(BOND)=1907.287 E(ANGL)=1475.760 | | E(DIHE)=2883.986 E(IMPR)=305.291 E(VDW )=922.502 E(ELEC)=-22086.286 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=108.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.260 E(kin)=46.847 temperature=2.685 | | Etotal =161.415 grad(E)=0.294 E(BOND)=36.841 E(ANGL)=44.363 | | E(DIHE)=10.541 E(IMPR)=23.529 E(VDW )=23.957 E(ELEC)=95.523 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=8.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9530.238 E(kin)=5189.441 temperature=297.397 | | Etotal =-14719.679 grad(E)=26.646 E(BOND)=1889.268 E(ANGL)=1471.667 | | E(DIHE)=2880.384 E(IMPR)=306.430 E(VDW )=1071.256 E(ELEC)=-22450.994 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=98.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9478.150 E(kin)=5255.904 temperature=301.206 | | Etotal =-14734.054 grad(E)=26.500 E(BOND)=1884.428 E(ANGL)=1448.654 | | E(DIHE)=2869.829 E(IMPR)=300.050 E(VDW )=996.508 E(ELEC)=-22345.390 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=97.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.407 E(kin)=34.236 temperature=1.962 | | Etotal =54.248 grad(E)=0.231 E(BOND)=22.403 E(ANGL)=30.409 | | E(DIHE)=9.451 E(IMPR)=12.531 E(VDW )=43.718 E(ELEC)=86.162 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=6.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9273.196 E(kin)=5260.515 temperature=301.470 | | Etotal =-14533.711 grad(E)=26.762 E(BOND)=1901.573 E(ANGL)=1468.983 | | E(DIHE)=2880.447 E(IMPR)=303.981 E(VDW )=941.003 E(ELEC)=-22151.062 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=105.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.631 E(kin)=44.114 temperature=2.528 | | Etotal =183.455 grad(E)=0.318 E(BOND)=35.234 E(ANGL)=42.953 | | E(DIHE)=11.969 E(IMPR)=21.439 E(VDW )=43.991 E(ELEC)=145.902 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=9.020 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00760 0.01703 0.01669 ang. mom. [amu A/ps] :-144940.21208 230411.87436 122625.81704 kin. ener. [Kcal/mol] : 0.21908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-9873.207 E(kin)=4728.249 temperature=270.967 | | Etotal =-14601.455 grad(E)=26.848 E(BOND)=1858.435 E(ANGL)=1518.294 | | E(DIHE)=2880.384 E(IMPR)=408.860 E(VDW )=1071.256 E(ELEC)=-22450.994 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=98.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10218.771 E(kin)=4867.449 temperature=278.944 | | Etotal =-15086.220 grad(E)=25.602 E(BOND)=1742.236 E(ANGL)=1379.005 | | E(DIHE)=2882.534 E(IMPR)=267.408 E(VDW )=942.617 E(ELEC)=-22425.542 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=112.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10116.321 E(kin)=4842.557 temperature=277.518 | | Etotal =-14958.879 grad(E)=26.246 E(BOND)=1841.015 E(ANGL)=1401.401 | | E(DIHE)=2868.408 E(IMPR)=298.385 E(VDW )=967.365 E(ELEC)=-22458.797 | | E(HARM)=0.000 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=108.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.203 E(kin)=54.950 temperature=3.149 | | Etotal =110.427 grad(E)=0.312 E(BOND)=38.285 E(ANGL)=35.708 | | E(DIHE)=7.206 E(IMPR)=23.413 E(VDW )=55.135 E(ELEC)=30.030 | | E(HARM)=0.000 E(CDIH)=2.588 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 722009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10450.919 E(kin)=4746.457 temperature=272.011 | | Etotal =-15197.376 grad(E)=26.017 E(BOND)=1877.318 E(ANGL)=1362.178 | | E(DIHE)=2877.366 E(IMPR)=271.340 E(VDW )=1008.909 E(ELEC)=-22704.714 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=95.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10331.158 E(kin)=4825.362 temperature=276.533 | | Etotal =-15156.520 grad(E)=25.984 E(BOND)=1818.800 E(ANGL)=1353.674 | | E(DIHE)=2875.251 E(IMPR)=284.051 E(VDW )=984.287 E(ELEC)=-22594.624 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=108.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.976 E(kin)=35.185 temperature=2.016 | | Etotal =88.740 grad(E)=0.222 E(BOND)=33.587 E(ANGL)=25.316 | | E(DIHE)=5.792 E(IMPR)=10.858 E(VDW )=36.412 E(ELEC)=100.977 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10223.740 E(kin)=4833.960 temperature=277.025 | | Etotal =-15057.699 grad(E)=26.115 E(BOND)=1829.908 E(ANGL)=1377.538 | | E(DIHE)=2871.829 E(IMPR)=291.218 E(VDW )=975.826 E(ELEC)=-22526.710 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=108.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.008 E(kin)=46.932 temperature=2.690 | | Etotal =140.713 grad(E)=0.301 E(BOND)=37.687 E(ANGL)=39.083 | | E(DIHE)=7.379 E(IMPR)=19.606 E(VDW )=47.481 E(ELEC)=100.803 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=5.395 | | 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 723966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10463.994 E(kin)=4804.014 temperature=275.309 | | Etotal =-15268.008 grad(E)=25.715 E(BOND)=1826.173 E(ANGL)=1336.309 | | E(DIHE)=2884.171 E(IMPR)=279.506 E(VDW )=1100.966 E(ELEC)=-22804.542 | | E(HARM)=0.000 E(CDIH)=15.410 E(NCS )=0.000 E(NOE )=94.000 | | 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)=-10444.460 E(kin)=4801.417 temperature=275.160 | | Etotal =-15245.877 grad(E)=25.813 E(BOND)=1807.826 E(ANGL)=1357.263 | | E(DIHE)=2876.240 E(IMPR)=268.676 E(VDW )=1027.341 E(ELEC)=-22699.960 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=101.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.843 E(kin)=26.109 temperature=1.496 | | Etotal =28.931 grad(E)=0.167 E(BOND)=28.145 E(ANGL)=24.641 | | E(DIHE)=8.989 E(IMPR)=7.838 E(VDW )=33.027 E(ELEC)=43.365 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=6.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10297.313 E(kin)=4823.112 temperature=276.404 | | Etotal =-15120.425 grad(E)=26.014 E(BOND)=1822.547 E(ANGL)=1370.779 | | E(DIHE)=2873.299 E(IMPR)=283.704 E(VDW )=992.998 E(ELEC)=-22584.460 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=106.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.781 E(kin)=43.943 temperature=2.518 | | Etotal =146.110 grad(E)=0.300 E(BOND)=36.322 E(ANGL)=36.222 | | E(DIHE)=8.219 E(IMPR)=19.740 E(VDW )=49.561 E(ELEC)=118.621 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10510.930 E(kin)=4797.035 temperature=274.909 | | Etotal =-15307.965 grad(E)=25.742 E(BOND)=1820.935 E(ANGL)=1342.082 | | E(DIHE)=2893.645 E(IMPR)=254.884 E(VDW )=1086.080 E(ELEC)=-22835.517 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=117.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10457.253 E(kin)=4804.724 temperature=275.350 | | Etotal =-15261.977 grad(E)=25.791 E(BOND)=1806.439 E(ANGL)=1371.367 | | E(DIHE)=2883.747 E(IMPR)=273.290 E(VDW )=1058.136 E(ELEC)=-22775.383 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=105.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.628 E(kin)=30.694 temperature=1.759 | | Etotal =43.784 grad(E)=0.141 E(BOND)=27.704 E(ANGL)=21.193 | | E(DIHE)=9.264 E(IMPR)=9.726 E(VDW )=21.905 E(ELEC)=47.194 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10337.298 E(kin)=4818.515 temperature=276.140 | | Etotal =-15155.813 grad(E)=25.958 E(BOND)=1818.520 E(ANGL)=1370.926 | | E(DIHE)=2875.911 E(IMPR)=281.100 E(VDW )=1009.282 E(ELEC)=-22632.191 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=106.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.716 E(kin)=41.799 temperature=2.395 | | Etotal =142.293 grad(E)=0.286 E(BOND)=35.071 E(ANGL)=33.112 | | E(DIHE)=9.623 E(IMPR)=18.337 E(VDW )=52.514 E(ELEC)=133.958 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00770 0.00451 0.00337 ang. mom. [amu A/ps] : -51823.33069 133563.28140 39040.33295 kin. ener. [Kcal/mol] : 0.03184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-10891.569 E(kin)=4320.748 temperature=247.614 | | Etotal =-15212.317 grad(E)=26.033 E(BOND)=1791.827 E(ANGL)=1384.777 | | E(DIHE)=2893.645 E(IMPR)=336.945 E(VDW )=1086.080 E(ELEC)=-22835.517 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=117.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11340.823 E(kin)=4436.382 temperature=254.241 | | Etotal =-15777.205 grad(E)=25.047 E(BOND)=1722.825 E(ANGL)=1292.291 | | E(DIHE)=2881.272 E(IMPR)=260.157 E(VDW )=1036.322 E(ELEC)=-23091.063 | | E(HARM)=0.000 E(CDIH)=22.969 E(NCS )=0.000 E(NOE )=98.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11161.951 E(kin)=4420.152 temperature=253.311 | | Etotal =-15582.103 grad(E)=25.113 E(BOND)=1729.961 E(ANGL)=1290.929 | | E(DIHE)=2885.993 E(IMPR)=282.019 E(VDW )=1007.669 E(ELEC)=-22896.674 | | E(HARM)=0.000 E(CDIH)=16.432 E(NCS )=0.000 E(NOE )=101.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.524 E(kin)=40.062 temperature=2.296 | | Etotal =122.905 grad(E)=0.319 E(BOND)=32.742 E(ANGL)=32.597 | | E(DIHE)=4.463 E(IMPR)=14.224 E(VDW )=33.826 E(ELEC)=75.286 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=5.865 | | 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 730751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11461.926 E(kin)=4382.475 temperature=251.152 | | Etotal =-15844.401 grad(E)=24.767 E(BOND)=1762.649 E(ANGL)=1268.194 | | E(DIHE)=2884.188 E(IMPR)=257.553 E(VDW )=1162.274 E(ELEC)=-23292.794 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=101.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11429.991 E(kin)=4375.302 temperature=250.740 | | Etotal =-15805.293 grad(E)=24.749 E(BOND)=1709.655 E(ANGL)=1265.473 | | E(DIHE)=2881.489 E(IMPR)=269.262 E(VDW )=1133.240 E(ELEC)=-23183.330 | | E(HARM)=0.000 E(CDIH)=16.068 E(NCS )=0.000 E(NOE )=102.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.036 E(kin)=24.439 temperature=1.401 | | Etotal =25.238 grad(E)=0.178 E(BOND)=26.001 E(ANGL)=19.081 | | E(DIHE)=6.720 E(IMPR)=13.059 E(VDW )=45.007 E(ELEC)=56.855 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=4.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11295.971 E(kin)=4397.727 temperature=252.026 | | Etotal =-15693.698 grad(E)=24.931 E(BOND)=1719.808 E(ANGL)=1278.201 | | E(DIHE)=2883.741 E(IMPR)=275.641 E(VDW )=1070.455 E(ELEC)=-23040.002 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=102.209 | | 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)=165.970 E(kin)=40.050 temperature=2.295 | | Etotal =142.565 grad(E)=0.316 E(BOND)=31.259 E(ANGL)=29.586 | | E(DIHE)=6.132 E(IMPR)=15.070 E(VDW )=74.344 E(ELEC)=158.092 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=5.475 | | 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 732378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11516.613 E(kin)=4363.002 temperature=250.036 | | Etotal =-15879.615 grad(E)=24.474 E(BOND)=1732.994 E(ANGL)=1238.452 | | E(DIHE)=2896.257 E(IMPR)=260.099 E(VDW )=1088.879 E(ELEC)=-23212.280 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=105.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11530.472 E(kin)=4368.229 temperature=250.335 | | Etotal =-15898.701 grad(E)=24.576 E(BOND)=1701.451 E(ANGL)=1246.558 | | E(DIHE)=2884.877 E(IMPR)=258.662 E(VDW )=1138.585 E(ELEC)=-23246.197 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=105.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.462 E(kin)=33.005 temperature=1.891 | | Etotal =38.205 grad(E)=0.218 E(BOND)=25.139 E(ANGL)=21.564 | | E(DIHE)=9.029 E(IMPR)=10.616 E(VDW )=34.263 E(ELEC)=56.154 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=2.904 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11374.138 E(kin)=4387.894 temperature=251.462 | | Etotal =-15762.032 grad(E)=24.813 E(BOND)=1713.689 E(ANGL)=1267.653 | | E(DIHE)=2884.120 E(IMPR)=269.981 E(VDW )=1093.165 E(ELEC)=-23108.734 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=103.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.824 E(kin)=40.321 temperature=2.311 | | Etotal =152.890 grad(E)=0.332 E(BOND)=30.610 E(ANGL)=31.001 | | E(DIHE)=7.248 E(IMPR)=15.907 E(VDW )=71.467 E(ELEC)=164.807 | | E(HARM)=0.000 E(CDIH)=3.370 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 734882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11576.203 E(kin)=4350.306 temperature=249.308 | | Etotal =-15926.509 grad(E)=24.561 E(BOND)=1715.401 E(ANGL)=1265.280 | | E(DIHE)=2883.298 E(IMPR)=256.346 E(VDW )=1133.071 E(ELEC)=-23294.450 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=99.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11547.612 E(kin)=4370.186 temperature=250.447 | | Etotal =-15917.798 grad(E)=24.527 E(BOND)=1704.342 E(ANGL)=1258.613 | | E(DIHE)=2886.453 E(IMPR)=255.654 E(VDW )=1124.746 E(ELEC)=-23264.976 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=103.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.414 E(kin)=29.156 temperature=1.671 | | Etotal =30.598 grad(E)=0.204 E(BOND)=34.128 E(ANGL)=22.841 | | E(DIHE)=7.017 E(IMPR)=9.912 E(VDW )=24.955 E(ELEC)=34.093 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11417.506 E(kin)=4383.467 temperature=251.208 | | Etotal =-15800.974 grad(E)=24.741 E(BOND)=1711.352 E(ANGL)=1265.393 | | E(DIHE)=2884.703 E(IMPR)=266.399 E(VDW )=1101.060 E(ELEC)=-23147.794 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=103.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.942 E(kin)=38.609 temperature=2.213 | | Etotal =149.382 grad(E)=0.329 E(BOND)=31.785 E(ANGL)=29.437 | | E(DIHE)=7.261 E(IMPR)=15.901 E(VDW )=64.601 E(ELEC)=158.867 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=5.489 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.02911 -0.00359 0.01029 ang. mom. [amu A/ps] : 207450.35469 -84322.45301 95991.33281 kin. ener. [Kcal/mol] : 0.33789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-11844.239 E(kin)=3981.144 temperature=228.152 | | Etotal =-15825.383 grad(E)=25.159 E(BOND)=1689.433 E(ANGL)=1309.301 | | E(DIHE)=2883.298 E(IMPR)=339.419 E(VDW )=1133.071 E(ELEC)=-23294.450 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=99.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12437.151 E(kin)=3921.963 temperature=224.760 | | Etotal =-16359.113 grad(E)=24.199 E(BOND)=1627.932 E(ANGL)=1137.324 | | E(DIHE)=2885.082 E(IMPR)=269.583 E(VDW )=1096.687 E(ELEC)=-23489.799 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=101.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12202.336 E(kin)=3997.349 temperature=229.081 | | Etotal =-16199.685 grad(E)=24.342 E(BOND)=1626.519 E(ANGL)=1172.187 | | E(DIHE)=2885.973 E(IMPR)=274.670 E(VDW )=1148.667 E(ELEC)=-23425.694 | | E(HARM)=0.000 E(CDIH)=14.407 E(NCS )=0.000 E(NOE )=103.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.722 E(kin)=38.939 temperature=2.232 | | Etotal =148.346 grad(E)=0.300 E(BOND)=35.513 E(ANGL)=44.746 | | E(DIHE)=6.386 E(IMPR)=11.309 E(VDW )=25.045 E(ELEC)=85.042 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=3.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12525.342 E(kin)=3959.765 temperature=226.927 | | Etotal =-16485.107 grad(E)=23.854 E(BOND)=1648.474 E(ANGL)=1120.100 | | E(DIHE)=2893.595 E(IMPR)=252.825 E(VDW )=1249.045 E(ELEC)=-23765.363 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=106.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12504.221 E(kin)=3937.767 temperature=225.666 | | Etotal =-16441.988 grad(E)=23.901 E(BOND)=1594.461 E(ANGL)=1130.163 | | E(DIHE)=2888.637 E(IMPR)=262.177 E(VDW )=1174.067 E(ELEC)=-23607.280 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=103.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.099 E(kin)=24.331 temperature=1.394 | | Etotal =24.745 grad(E)=0.166 E(BOND)=26.520 E(ANGL)=16.249 | | E(DIHE)=4.869 E(IMPR)=10.659 E(VDW )=48.224 E(ELEC)=70.256 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=5.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12353.279 E(kin)=3967.558 temperature=227.373 | | Etotal =-16320.837 grad(E)=24.122 E(BOND)=1610.490 E(ANGL)=1151.175 | | E(DIHE)=2887.305 E(IMPR)=268.424 E(VDW )=1161.367 E(ELEC)=-23516.487 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=103.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=195.356 E(kin)=44.064 temperature=2.525 | | Etotal =161.205 grad(E)=0.328 E(BOND)=35.202 E(ANGL)=39.681 | | E(DIHE)=5.832 E(IMPR)=12.640 E(VDW )=40.469 E(ELEC)=119.697 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12549.092 E(kin)=3949.832 temperature=226.358 | | Etotal =-16498.924 grad(E)=23.725 E(BOND)=1648.593 E(ANGL)=1116.260 | | E(DIHE)=2899.603 E(IMPR)=234.176 E(VDW )=1185.944 E(ELEC)=-23702.128 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=106.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12562.895 E(kin)=3928.351 temperature=225.127 | | Etotal =-16491.246 grad(E)=23.830 E(BOND)=1596.124 E(ANGL)=1129.792 | | E(DIHE)=2896.673 E(IMPR)=260.080 E(VDW )=1259.497 E(ELEC)=-23746.849 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=99.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.009 E(kin)=22.229 temperature=1.274 | | Etotal =26.129 grad(E)=0.114 E(BOND)=32.225 E(ANGL)=18.274 | | E(DIHE)=5.112 E(IMPR)=15.131 E(VDW )=33.312 E(ELEC)=65.596 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=6.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12423.151 E(kin)=3954.489 temperature=226.624 | | Etotal =-16377.640 grad(E)=24.025 E(BOND)=1605.701 E(ANGL)=1144.047 | | E(DIHE)=2890.427 E(IMPR)=265.642 E(VDW )=1194.077 E(ELEC)=-23593.274 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=102.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.990 E(kin)=42.435 temperature=2.432 | | Etotal =154.937 grad(E)=0.308 E(BOND)=34.902 E(ANGL)=35.534 | | E(DIHE)=7.134 E(IMPR)=14.082 E(VDW )=60.013 E(ELEC)=150.925 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=5.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12563.130 E(kin)=3963.919 temperature=227.165 | | Etotal =-16527.049 grad(E)=23.785 E(BOND)=1602.956 E(ANGL)=1143.951 | | E(DIHE)=2885.337 E(IMPR)=243.426 E(VDW )=1203.123 E(ELEC)=-23729.762 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=109.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12555.337 E(kin)=3928.810 temperature=225.153 | | Etotal =-16484.146 grad(E)=23.874 E(BOND)=1599.296 E(ANGL)=1148.159 | | E(DIHE)=2879.670 E(IMPR)=254.818 E(VDW )=1177.546 E(ELEC)=-23659.797 | | E(HARM)=0.000 E(CDIH)=15.144 E(NCS )=0.000 E(NOE )=101.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.683 E(kin)=26.879 temperature=1.540 | | Etotal =28.866 grad(E)=0.136 E(BOND)=29.161 E(ANGL)=25.052 | | E(DIHE)=4.832 E(IMPR)=10.444 E(VDW )=18.752 E(ELEC)=37.966 | | E(HARM)=0.000 E(CDIH)=1.913 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 200 steps ----------------------------- | E(kin)+E(total)=-12456.197 E(kin)=3948.069 temperature=226.257 | | Etotal =-16404.266 grad(E)=23.987 E(BOND)=1604.100 E(ANGL)=1145.075 | | E(DIHE)=2887.738 E(IMPR)=262.936 E(VDW )=1189.944 E(ELEC)=-23609.905 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=101.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.729 E(kin)=40.679 temperature=2.331 | | Etotal =142.616 grad(E)=0.283 E(BOND)=33.673 E(ANGL)=33.273 | | E(DIHE)=8.106 E(IMPR)=14.070 E(VDW )=53.295 E(ELEC)=135.181 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.00995 -0.00568 -0.00611 ang. mom. [amu A/ps] :-198950.14658 -84125.91329-106510.28721 kin. ener. [Kcal/mol] : 0.05893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-12968.751 E(kin)=3524.829 temperature=202.001 | | Etotal =-16493.581 grad(E)=23.927 E(BOND)=1578.488 E(ANGL)=1182.951 | | E(DIHE)=2885.337 E(IMPR)=262.362 E(VDW )=1203.123 E(ELEC)=-23729.762 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=109.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13424.013 E(kin)=3562.261 temperature=204.147 | | Etotal =-16986.274 grad(E)=22.643 E(BOND)=1496.628 E(ANGL)=1051.723 | | E(DIHE)=2911.490 E(IMPR)=226.166 E(VDW )=1224.611 E(ELEC)=-24010.132 | | E(HARM)=0.000 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=103.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13218.974 E(kin)=3546.070 temperature=203.219 | | Etotal =-16765.043 grad(E)=23.160 E(BOND)=1516.594 E(ANGL)=1088.051 | | E(DIHE)=2897.296 E(IMPR)=239.567 E(VDW )=1139.750 E(ELEC)=-23761.036 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=100.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.165 E(kin)=20.937 temperature=1.200 | | Etotal =121.944 grad(E)=0.228 E(BOND)=28.599 E(ANGL)=34.123 | | E(DIHE)=9.059 E(IMPR)=12.153 E(VDW )=49.569 E(ELEC)=103.835 | | E(HARM)=0.000 E(CDIH)=2.806 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 | ------------------------------------------------------------------------------- NBONDS: found 743991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13627.909 E(kin)=3507.946 temperature=201.034 | | Etotal =-17135.855 grad(E)=22.556 E(BOND)=1492.130 E(ANGL)=1018.919 | | E(DIHE)=2880.409 E(IMPR)=229.402 E(VDW )=1404.657 E(ELEC)=-24282.824 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=110.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13541.111 E(kin)=3513.795 temperature=201.369 | | Etotal =-17054.907 grad(E)=22.665 E(BOND)=1492.336 E(ANGL)=1035.937 | | E(DIHE)=2894.522 E(IMPR)=232.357 E(VDW )=1313.723 E(ELEC)=-24139.276 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=102.162 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.836 E(kin)=21.398 temperature=1.226 | | Etotal =52.921 grad(E)=0.140 E(BOND)=24.370 E(ANGL)=15.513 | | E(DIHE)=12.896 E(IMPR)=7.292 E(VDW )=52.869 E(ELEC)=79.443 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=6.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13380.042 E(kin)=3529.933 temperature=202.294 | | Etotal =-16909.975 grad(E)=22.913 E(BOND)=1504.465 E(ANGL)=1061.994 | | E(DIHE)=2895.909 E(IMPR)=235.962 E(VDW )=1226.737 E(ELEC)=-23950.156 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=101.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.035 E(kin)=26.618 temperature=1.525 | | Etotal =172.744 grad(E)=0.312 E(BOND)=29.207 E(ANGL)=37.168 | | E(DIHE)=11.230 E(IMPR)=10.650 E(VDW )=100.959 E(ELEC)=210.506 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=6.348 | | 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 745868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13619.794 E(kin)=3505.815 temperature=200.912 | | Etotal =-17125.609 grad(E)=22.547 E(BOND)=1478.429 E(ANGL)=1009.593 | | E(DIHE)=2894.807 E(IMPR)=242.727 E(VDW )=1323.811 E(ELEC)=-24184.540 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=101.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13655.104 E(kin)=3488.644 temperature=199.928 | | Etotal =-17143.748 grad(E)=22.493 E(BOND)=1480.154 E(ANGL)=1024.523 | | E(DIHE)=2886.473 E(IMPR)=233.907 E(VDW )=1379.926 E(ELEC)=-24261.154 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=100.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.884 E(kin)=20.744 temperature=1.189 | | Etotal =27.306 grad(E)=0.142 E(BOND)=26.871 E(ANGL)=18.084 | | E(DIHE)=7.271 E(IMPR)=7.212 E(VDW )=35.042 E(ELEC)=42.899 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=9.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13471.729 E(kin)=3516.170 temperature=201.505 | | Etotal =-16987.899 grad(E)=22.773 E(BOND)=1496.361 E(ANGL)=1049.504 | | E(DIHE)=2892.764 E(IMPR)=235.277 E(VDW )=1277.800 E(ELEC)=-24053.822 | | E(HARM)=0.000 E(CDIH)=13.351 E(NCS )=0.000 E(NOE )=100.866 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.848 E(kin)=31.538 temperature=1.807 | | Etotal =179.685 grad(E)=0.333 E(BOND)=30.671 E(ANGL)=36.633 | | E(DIHE)=11.022 E(IMPR)=9.690 E(VDW )=111.442 E(ELEC)=227.263 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=7.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13570.383 E(kin)=3536.528 temperature=202.672 | | Etotal =-17106.911 grad(E)=22.575 E(BOND)=1514.248 E(ANGL)=1036.700 | | E(DIHE)=2875.566 E(IMPR)=231.449 E(VDW )=1284.468 E(ELEC)=-24164.980 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=100.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13577.857 E(kin)=3484.842 temperature=199.710 | | Etotal =-17062.699 grad(E)=22.640 E(BOND)=1494.184 E(ANGL)=1053.269 | | E(DIHE)=2886.195 E(IMPR)=230.110 E(VDW )=1333.499 E(ELEC)=-24175.530 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=103.214 | | 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)=27.993 E(kin)=23.845 temperature=1.366 | | Etotal =31.407 grad(E)=0.148 E(BOND)=26.462 E(ANGL)=16.923 | | E(DIHE)=7.716 E(IMPR)=5.421 E(VDW )=27.471 E(ELEC)=27.189 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13498.261 E(kin)=3508.338 temperature=201.056 | | Etotal =-17006.599 grad(E)=22.740 E(BOND)=1495.817 E(ANGL)=1050.445 | | E(DIHE)=2891.122 E(IMPR)=233.985 E(VDW )=1291.725 E(ELEC)=-24084.249 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=101.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.286 E(kin)=32.743 temperature=1.876 | | Etotal =159.721 grad(E)=0.303 E(BOND)=29.690 E(ANGL)=32.875 | | E(DIHE)=10.681 E(IMPR)=9.098 E(VDW )=100.423 E(ELEC)=204.203 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=7.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.02084 0.00557 -0.00560 ang. mom. [amu A/ps] : -12040.14582 -24321.36555-119831.33627 kin. ener. [Kcal/mol] : 0.17368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-14083.158 E(kin)=2997.274 temperature=171.768 | | Etotal =-17080.432 grad(E)=22.650 E(BOND)=1492.865 E(ANGL)=1074.327 | | E(DIHE)=2875.566 E(IMPR)=241.683 E(VDW )=1284.468 E(ELEC)=-24164.980 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=100.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14498.488 E(kin)=3089.057 temperature=177.028 | | Etotal =-17587.545 grad(E)=21.145 E(BOND)=1438.001 E(ANGL)=932.394 | | E(DIHE)=2879.610 E(IMPR)=218.129 E(VDW )=1261.169 E(ELEC)=-24436.853 | | E(HARM)=0.000 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=108.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14310.233 E(kin)=3105.720 temperature=177.983 | | Etotal =-17415.954 grad(E)=21.603 E(BOND)=1419.070 E(ANGL)=976.513 | | E(DIHE)=2882.363 E(IMPR)=216.810 E(VDW )=1261.640 E(ELEC)=-24286.871 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=103.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.299 E(kin)=25.971 temperature=1.488 | | Etotal =123.783 grad(E)=0.349 E(BOND)=32.967 E(ANGL)=31.594 | | E(DIHE)=6.955 E(IMPR)=6.212 E(VDW )=12.436 E(ELEC)=89.654 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=6.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14652.186 E(kin)=3098.016 temperature=177.542 | | Etotal =-17750.202 grad(E)=20.728 E(BOND)=1423.937 E(ANGL)=910.329 | | E(DIHE)=2873.122 E(IMPR)=211.724 E(VDW )=1426.696 E(ELEC)=-24709.709 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=101.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14571.751 E(kin)=3072.299 temperature=176.068 | | Etotal =-17644.050 grad(E)=21.157 E(BOND)=1391.199 E(ANGL)=934.909 | | E(DIHE)=2879.027 E(IMPR)=216.821 E(VDW )=1350.261 E(ELEC)=-24527.718 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=99.433 | | 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)=36.531 E(kin)=24.412 temperature=1.399 | | Etotal =46.816 grad(E)=0.280 E(BOND)=29.174 E(ANGL)=18.076 | | E(DIHE)=5.450 E(IMPR)=6.908 E(VDW )=49.719 E(ELEC)=86.654 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14440.992 E(kin)=3089.010 temperature=177.025 | | Etotal =-17530.002 grad(E)=21.380 E(BOND)=1405.134 E(ANGL)=955.711 | | E(DIHE)=2880.695 E(IMPR)=216.816 E(VDW )=1305.950 E(ELEC)=-24407.294 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=101.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.434 E(kin)=30.240 temperature=1.733 | | Etotal =147.526 grad(E)=0.387 E(BOND)=34.105 E(ANGL)=33.094 | | E(DIHE)=6.467 E(IMPR)=6.569 E(VDW )=57.243 E(ELEC)=149.248 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14616.986 E(kin)=3068.065 temperature=175.825 | | Etotal =-17685.050 grad(E)=21.110 E(BOND)=1397.508 E(ANGL)=941.513 | | E(DIHE)=2896.285 E(IMPR)=201.554 E(VDW )=1419.778 E(ELEC)=-24654.208 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=101.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14644.214 E(kin)=3049.290 temperature=174.749 | | Etotal =-17693.503 grad(E)=21.008 E(BOND)=1385.041 E(ANGL)=926.816 | | E(DIHE)=2887.328 E(IMPR)=209.737 E(VDW )=1398.806 E(ELEC)=-24612.314 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=98.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.648 E(kin)=20.709 temperature=1.187 | | Etotal =25.656 grad(E)=0.212 E(BOND)=27.037 E(ANGL)=16.360 | | E(DIHE)=6.844 E(IMPR)=6.788 E(VDW )=25.692 E(ELEC)=41.869 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=3.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14508.733 E(kin)=3075.770 temperature=176.267 | | Etotal =-17584.502 grad(E)=21.256 E(BOND)=1398.436 E(ANGL)=946.079 | | E(DIHE)=2882.906 E(IMPR)=214.456 E(VDW )=1336.902 E(ELEC)=-24475.634 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=100.462 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.826 E(kin)=33.214 temperature=1.903 | | Etotal =143.768 grad(E)=0.382 E(BOND)=33.299 E(ANGL)=31.700 | | E(DIHE)=7.299 E(IMPR)=7.434 E(VDW )=65.731 E(ELEC)=157.401 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14648.489 E(kin)=3069.908 temperature=175.931 | | Etotal =-17718.397 grad(E)=20.986 E(BOND)=1383.018 E(ANGL)=932.585 | | E(DIHE)=2889.096 E(IMPR)=201.891 E(VDW )=1352.620 E(ELEC)=-24597.923 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=108.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14654.651 E(kin)=3057.785 temperature=175.236 | | Etotal =-17712.437 grad(E)=20.953 E(BOND)=1386.054 E(ANGL)=934.209 | | E(DIHE)=2895.804 E(IMPR)=209.366 E(VDW )=1345.861 E(ELEC)=-24589.408 | | E(HARM)=0.000 E(CDIH)=12.290 E(NCS )=0.000 E(NOE )=93.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.903 E(kin)=19.162 temperature=1.098 | | Etotal =20.951 grad(E)=0.124 E(BOND)=24.511 E(ANGL)=17.069 | | E(DIHE)=4.977 E(IMPR)=6.640 E(VDW )=26.115 E(ELEC)=23.789 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=6.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14545.212 E(kin)=3071.273 temperature=176.009 | | Etotal =-17616.486 grad(E)=21.180 E(BOND)=1395.341 E(ANGL)=943.112 | | E(DIHE)=2886.131 E(IMPR)=213.184 E(VDW )=1339.142 E(ELEC)=-24504.078 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=98.694 | | E(COUP)=0.000 E(CARB)=0.000 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)=155.541 E(kin)=31.302 temperature=1.794 | | Etotal =136.677 grad(E)=0.361 E(BOND)=31.789 E(ANGL)=29.205 | | E(DIHE)=8.794 E(IMPR)=7.572 E(VDW )=58.532 E(ELEC)=145.430 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=7.070 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00012 0.00083 0.00815 ang. mom. [amu A/ps] : 27166.76157-125817.76926 -73059.69662 kin. ener. [Kcal/mol] : 0.02347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-15011.271 E(kin)=2677.095 temperature=153.419 | | Etotal =-17688.367 grad(E)=21.117 E(BOND)=1372.645 E(ANGL)=964.996 | | E(DIHE)=2889.096 E(IMPR)=209.884 E(VDW )=1352.620 E(ELEC)=-24597.923 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=108.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15538.555 E(kin)=2629.574 temperature=150.696 | | Etotal =-18168.129 grad(E)=19.847 E(BOND)=1321.087 E(ANGL)=835.662 | | E(DIHE)=2887.019 E(IMPR)=197.141 E(VDW )=1455.802 E(ELEC)=-24982.356 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=105.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15330.696 E(kin)=2681.016 temperature=153.644 | | Etotal =-18011.712 grad(E)=20.116 E(BOND)=1319.930 E(ANGL)=870.096 | | E(DIHE)=2892.087 E(IMPR)=195.370 E(VDW )=1352.957 E(ELEC)=-24749.938 | | E(HARM)=0.000 E(CDIH)=11.832 E(NCS )=0.000 E(NOE )=95.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.951 E(kin)=31.300 temperature=1.794 | | Etotal =135.537 grad(E)=0.392 E(BOND)=23.042 E(ANGL)=35.075 | | E(DIHE)=4.007 E(IMPR)=10.078 E(VDW )=40.652 E(ELEC)=109.792 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15648.162 E(kin)=2664.577 temperature=152.702 | | Etotal =-18312.739 grad(E)=19.304 E(BOND)=1301.649 E(ANGL)=804.062 | | E(DIHE)=2872.160 E(IMPR)=200.974 E(VDW )=1561.193 E(ELEC)=-25160.400 | | E(HARM)=0.000 E(CDIH)=12.896 E(NCS )=0.000 E(NOE )=94.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15603.071 E(kin)=2631.062 temperature=150.781 | | Etotal =-18234.133 grad(E)=19.647 E(BOND)=1299.743 E(ANGL)=829.376 | | E(DIHE)=2878.140 E(IMPR)=194.980 E(VDW )=1537.755 E(ELEC)=-25080.928 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=96.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.137 E(kin)=22.964 temperature=1.316 | | Etotal =33.749 grad(E)=0.295 E(BOND)=21.184 E(ANGL)=18.203 | | E(DIHE)=6.683 E(IMPR)=4.861 E(VDW )=32.744 E(ELEC)=55.545 | | E(HARM)=0.000 E(CDIH)=1.994 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15466.883 E(kin)=2656.039 temperature=152.213 | | Etotal =-18122.922 grad(E)=19.882 E(BOND)=1309.836 E(ANGL)=849.736 | | E(DIHE)=2885.113 E(IMPR)=195.175 E(VDW )=1445.356 E(ELEC)=-24915.433 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=96.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.726 E(kin)=37.113 temperature=2.127 | | Etotal =148.736 grad(E)=0.419 E(BOND)=24.325 E(ANGL)=34.573 | | E(DIHE)=8.887 E(IMPR)=7.914 E(VDW )=99.499 E(ELEC)=186.971 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=5.310 | | 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 756114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15654.547 E(kin)=2620.512 temperature=150.177 | | Etotal =-18275.059 grad(E)=19.329 E(BOND)=1311.521 E(ANGL)=842.439 | | E(DIHE)=2874.274 E(IMPR)=194.058 E(VDW )=1425.022 E(ELEC)=-25030.450 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=96.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15672.894 E(kin)=2616.984 temperature=149.975 | | Etotal =-18289.878 grad(E)=19.527 E(BOND)=1285.496 E(ANGL)=837.780 | | E(DIHE)=2869.095 E(IMPR)=192.472 E(VDW )=1458.034 E(ELEC)=-25040.330 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=96.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.379 E(kin)=18.644 temperature=1.068 | | Etotal =19.609 grad(E)=0.152 E(BOND)=17.498 E(ANGL)=12.908 | | E(DIHE)=2.768 E(IMPR)=6.367 E(VDW )=39.300 E(ELEC)=49.043 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=6.332 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15535.553 E(kin)=2643.021 temperature=151.467 | | Etotal =-18178.574 grad(E)=19.764 E(BOND)=1301.723 E(ANGL)=845.751 | | E(DIHE)=2879.774 E(IMPR)=194.274 E(VDW )=1449.582 E(ELEC)=-24957.065 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=96.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.000 E(kin)=37.055 temperature=2.124 | | Etotal =145.157 grad(E)=0.391 E(BOND)=25.064 E(ANGL)=29.735 | | E(DIHE)=10.594 E(IMPR)=7.543 E(VDW )=84.561 E(ELEC)=166.053 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15693.279 E(kin)=2622.784 temperature=150.307 | | Etotal =-18316.062 grad(E)=19.497 E(BOND)=1290.936 E(ANGL)=841.262 | | E(DIHE)=2879.428 E(IMPR)=187.745 E(VDW )=1508.887 E(ELEC)=-25134.158 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=98.481 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15662.057 E(kin)=2623.103 temperature=150.325 | | Etotal =-18285.160 grad(E)=19.511 E(BOND)=1285.348 E(ANGL)=838.103 | | E(DIHE)=2871.019 E(IMPR)=195.542 E(VDW )=1460.405 E(ELEC)=-25048.142 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=101.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.042 E(kin)=15.854 temperature=0.909 | | Etotal =25.707 grad(E)=0.138 E(BOND)=19.595 E(ANGL)=15.310 | | E(DIHE)=3.794 E(IMPR)=5.769 E(VDW )=17.351 E(ELEC)=41.443 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15567.179 E(kin)=2638.041 temperature=151.181 | | Etotal =-18205.221 grad(E)=19.701 E(BOND)=1297.629 E(ANGL)=843.839 | | E(DIHE)=2877.585 E(IMPR)=194.591 E(VDW )=1452.288 E(ELEC)=-24979.835 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=97.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.589 E(kin)=34.162 temperature=1.958 | | Etotal =134.530 grad(E)=0.362 E(BOND)=24.848 E(ANGL)=27.068 | | E(DIHE)=10.107 E(IMPR)=7.162 E(VDW )=73.893 E(ELEC)=150.549 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=6.217 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.03057 -0.00387 -0.00455 ang. mom. [amu A/ps] : 274308.27755 31988.60800-201177.75410 kin. ener. [Kcal/mol] : 0.33929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-16096.496 E(kin)=2182.248 temperature=125.061 | | Etotal =-18278.744 grad(E)=19.679 E(BOND)=1290.936 E(ANGL)=873.135 | | E(DIHE)=2879.428 E(IMPR)=193.189 E(VDW )=1508.887 E(ELEC)=-25134.158 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=98.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16526.099 E(kin)=2207.602 temperature=126.514 | | Etotal =-18733.701 grad(E)=18.181 E(BOND)=1216.318 E(ANGL)=752.197 | | E(DIHE)=2873.557 E(IMPR)=183.958 E(VDW )=1550.541 E(ELEC)=-25421.261 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=101.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16362.855 E(kin)=2233.862 temperature=128.018 | | Etotal =-18596.717 grad(E)=18.405 E(BOND)=1214.096 E(ANGL)=776.929 | | E(DIHE)=2878.367 E(IMPR)=178.555 E(VDW )=1492.710 E(ELEC)=-25250.416 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=101.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.346 E(kin)=29.861 temperature=1.711 | | Etotal =107.452 grad(E)=0.358 E(BOND)=19.510 E(ANGL)=30.584 | | E(DIHE)=4.168 E(IMPR)=6.058 E(VDW )=32.806 E(ELEC)=95.332 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16612.776 E(kin)=2187.854 temperature=125.382 | | Etotal =-18800.630 grad(E)=17.769 E(BOND)=1199.757 E(ANGL)=742.853 | | E(DIHE)=2876.102 E(IMPR)=180.848 E(VDW )=1602.978 E(ELEC)=-25505.373 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=94.963 | | 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)=-16575.407 E(kin)=2190.799 temperature=125.551 | | Etotal =-18766.207 grad(E)=18.009 E(BOND)=1194.309 E(ANGL)=756.058 | | E(DIHE)=2879.160 E(IMPR)=174.226 E(VDW )=1565.539 E(ELEC)=-25443.826 | | E(HARM)=0.000 E(CDIH)=10.286 E(NCS )=0.000 E(NOE )=98.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.614 E(kin)=15.769 temperature=0.904 | | Etotal =28.926 grad(E)=0.215 E(BOND)=13.607 E(ANGL)=14.044 | | E(DIHE)=3.603 E(IMPR)=6.864 E(VDW )=18.166 E(ELEC)=37.426 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=6.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16469.131 E(kin)=2212.330 temperature=126.785 | | Etotal =-18681.462 grad(E)=18.207 E(BOND)=1204.203 E(ANGL)=766.493 | | E(DIHE)=2878.764 E(IMPR)=176.391 E(VDW )=1529.124 E(ELEC)=-25347.121 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=99.732 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.468 E(kin)=32.152 temperature=1.843 | | Etotal =115.642 grad(E)=0.355 E(BOND)=19.514 E(ANGL)=25.985 | | E(DIHE)=3.916 E(IMPR)=6.826 E(VDW )=45.046 E(ELEC)=120.815 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16640.248 E(kin)=2194.081 temperature=125.739 | | Etotal =-18834.329 grad(E)=17.730 E(BOND)=1201.225 E(ANGL)=734.858 | | E(DIHE)=2874.739 E(IMPR)=169.062 E(VDW )=1606.543 E(ELEC)=-25532.559 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=100.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16631.432 E(kin)=2184.537 temperature=125.192 | | Etotal =-18815.970 grad(E)=17.915 E(BOND)=1191.149 E(ANGL)=737.188 | | E(DIHE)=2878.678 E(IMPR)=163.513 E(VDW )=1614.240 E(ELEC)=-25507.408 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=98.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.351 E(kin)=13.659 temperature=0.783 | | Etotal =17.613 grad(E)=0.164 E(BOND)=14.717 E(ANGL)=14.909 | | E(DIHE)=4.203 E(IMPR)=4.758 E(VDW )=13.673 E(ELEC)=21.340 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16523.232 E(kin)=2203.066 temperature=126.254 | | Etotal =-18726.298 grad(E)=18.110 E(BOND)=1199.851 E(ANGL)=756.725 | | E(DIHE)=2878.735 E(IMPR)=172.098 E(VDW )=1557.496 E(ELEC)=-25400.550 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=99.173 | | E(COUP)=0.000 E(CARB)=0.000 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)=138.084 E(kin)=30.381 temperature=1.741 | | Etotal =114.190 grad(E)=0.335 E(BOND)=19.076 E(ANGL)=26.741 | | E(DIHE)=4.014 E(IMPR)=8.687 E(VDW )=55.000 E(ELEC)=124.868 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=4.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16635.604 E(kin)=2185.891 temperature=125.269 | | Etotal =-18821.494 grad(E)=17.752 E(BOND)=1202.434 E(ANGL)=747.691 | | E(DIHE)=2871.729 E(IMPR)=174.718 E(VDW )=1498.151 E(ELEC)=-25434.129 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=106.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16640.570 E(kin)=2180.527 temperature=124.962 | | Etotal =-18821.097 grad(E)=17.896 E(BOND)=1185.634 E(ANGL)=743.555 | | E(DIHE)=2876.200 E(IMPR)=165.984 E(VDW )=1526.551 E(ELEC)=-25423.895 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=93.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.739 E(kin)=11.487 temperature=0.658 | | Etotal =12.323 grad(E)=0.137 E(BOND)=18.130 E(ANGL)=11.179 | | E(DIHE)=3.932 E(IMPR)=6.080 E(VDW )=45.797 E(ELEC)=52.994 | | E(HARM)=0.000 E(CDIH)=1.519 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 200 steps ----------------------------- | E(kin)+E(total)=-16552.566 E(kin)=2197.431 temperature=125.931 | | Etotal =-18749.997 grad(E)=18.056 E(BOND)=1196.297 E(ANGL)=753.432 | | E(DIHE)=2878.101 E(IMPR)=170.570 E(VDW )=1549.760 E(ELEC)=-25406.386 | | E(HARM)=0.000 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=97.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.952 E(kin)=28.644 temperature=1.642 | | Etotal =107.250 grad(E)=0.312 E(BOND)=19.824 E(ANGL)=24.496 | | E(DIHE)=4.142 E(IMPR)=8.535 E(VDW )=54.522 E(ELEC)=111.796 | | E(HARM)=0.000 E(CDIH)=2.018 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.01735 0.00485 0.02017 ang. mom. [amu A/ps] : 24784.35665 -52712.21400-106135.62740 kin. ener. [Kcal/mol] : 0.25583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-17066.918 E(kin)=1730.132 temperature=99.151 | | Etotal =-18797.050 grad(E)=17.870 E(BOND)=1202.434 E(ANGL)=772.135 | | E(DIHE)=2871.729 E(IMPR)=174.718 E(VDW )=1498.151 E(ELEC)=-25434.129 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=106.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17530.209 E(kin)=1806.277 temperature=103.514 | | Etotal =-19336.485 grad(E)=15.750 E(BOND)=1102.436 E(ANGL)=640.468 | | E(DIHE)=2869.925 E(IMPR)=147.735 E(VDW )=1650.963 E(ELEC)=-25858.379 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=100.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17336.257 E(kin)=1802.239 temperature=103.283 | | Etotal =-19138.495 grad(E)=16.598 E(BOND)=1120.432 E(ANGL)=675.221 | | E(DIHE)=2872.028 E(IMPR)=150.041 E(VDW )=1530.615 E(ELEC)=-25594.826 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=97.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.596 E(kin)=25.537 temperature=1.463 | | Etotal =125.438 grad(E)=0.386 E(BOND)=25.569 E(ANGL)=26.947 | | E(DIHE)=3.648 E(IMPR)=5.235 E(VDW )=60.084 E(ELEC)=143.140 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=6.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17619.664 E(kin)=1751.619 temperature=100.382 | | Etotal =-19371.283 grad(E)=15.944 E(BOND)=1086.550 E(ANGL)=625.448 | | E(DIHE)=2860.517 E(IMPR)=158.980 E(VDW )=1720.395 E(ELEC)=-25927.114 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=96.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17587.109 E(kin)=1754.969 temperature=100.574 | | Etotal =-19342.079 grad(E)=16.049 E(BOND)=1102.627 E(ANGL)=639.815 | | E(DIHE)=2869.086 E(IMPR)=148.019 E(VDW )=1692.275 E(ELEC)=-25901.036 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=97.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.810 E(kin)=10.808 temperature=0.619 | | Etotal =22.342 grad(E)=0.169 E(BOND)=19.043 E(ANGL)=12.866 | | E(DIHE)=3.929 E(IMPR)=5.055 E(VDW )=15.592 E(ELEC)=32.913 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17461.683 E(kin)=1778.604 temperature=101.929 | | Etotal =-19240.287 grad(E)=16.323 E(BOND)=1111.529 E(ANGL)=657.518 | | E(DIHE)=2870.557 E(IMPR)=149.030 E(VDW )=1611.445 E(ELEC)=-25747.931 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=97.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.931 E(kin)=30.709 temperature=1.760 | | Etotal =135.936 grad(E)=0.405 E(BOND)=24.238 E(ANGL)=27.554 | | E(DIHE)=4.066 E(IMPR)=5.244 E(VDW )=91.979 E(ELEC)=185.007 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=5.402 | | 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 765330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17599.268 E(kin)=1764.739 temperature=101.134 | | Etotal =-19364.006 grad(E)=15.969 E(BOND)=1082.877 E(ANGL)=627.637 | | E(DIHE)=2866.288 E(IMPR)=156.946 E(VDW )=1658.043 E(ELEC)=-25866.598 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=99.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17620.893 E(kin)=1742.819 temperature=99.878 | | Etotal =-19363.712 grad(E)=15.970 E(BOND)=1096.347 E(ANGL)=643.727 | | E(DIHE)=2869.345 E(IMPR)=152.523 E(VDW )=1679.972 E(ELEC)=-25914.342 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=98.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.176 E(kin)=13.576 temperature=0.778 | | Etotal =16.290 grad(E)=0.141 E(BOND)=16.647 E(ANGL)=12.680 | | E(DIHE)=3.995 E(IMPR)=6.456 E(VDW )=22.208 E(ELEC)=25.776 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17514.753 E(kin)=1766.676 temperature=101.245 | | Etotal =-19281.429 grad(E)=16.206 E(BOND)=1106.469 E(ANGL)=652.921 | | E(DIHE)=2870.153 E(IMPR)=150.194 E(VDW )=1634.288 E(ELEC)=-25803.401 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=97.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.397 E(kin)=31.220 temperature=1.789 | | Etotal =125.669 grad(E)=0.379 E(BOND)=23.135 E(ANGL)=24.536 | | E(DIHE)=4.083 E(IMPR)=5.911 E(VDW )=82.753 E(ELEC)=170.862 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17623.135 E(kin)=1742.676 temperature=99.870 | | Etotal =-19365.811 grad(E)=16.034 E(BOND)=1092.752 E(ANGL)=650.625 | | E(DIHE)=2867.506 E(IMPR)=149.929 E(VDW )=1630.208 E(ELEC)=-25864.325 | | E(HARM)=0.000 E(CDIH)=11.312 E(NCS )=0.000 E(NOE )=96.182 | | 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)=-17618.020 E(kin)=1747.496 temperature=100.146 | | Etotal =-19365.517 grad(E)=15.960 E(BOND)=1090.029 E(ANGL)=647.213 | | E(DIHE)=2866.321 E(IMPR)=150.553 E(VDW )=1634.814 E(ELEC)=-25864.774 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=99.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.124 E(kin)=9.683 temperature=0.555 | | Etotal =10.832 grad(E)=0.082 E(BOND)=15.545 E(ANGL)=11.711 | | E(DIHE)=2.729 E(IMPR)=5.956 E(VDW )=12.828 E(ELEC)=21.101 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17540.570 E(kin)=1761.881 temperature=100.970 | | Etotal =-19302.451 grad(E)=16.144 E(BOND)=1102.359 E(ANGL)=651.494 | | E(DIHE)=2869.195 E(IMPR)=150.284 E(VDW )=1634.419 E(ELEC)=-25818.745 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=98.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.589 E(kin)=28.696 temperature=1.644 | | Etotal =114.890 grad(E)=0.348 E(BOND)=22.639 E(ANGL)=22.179 | | E(DIHE)=4.137 E(IMPR)=5.924 E(VDW )=71.953 E(ELEC)=150.708 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=5.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.01532 0.00723 -0.00515 ang. mom. [amu A/ps] : -29840.05222-124231.66940 -11007.10283 kin. ener. [Kcal/mol] : 0.10967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-18033.948 E(kin)=1331.862 temperature=76.327 | | Etotal =-19365.811 grad(E)=16.034 E(BOND)=1092.752 E(ANGL)=650.625 | | E(DIHE)=2867.506 E(IMPR)=149.929 E(VDW )=1630.208 E(ELEC)=-25864.325 | | E(HARM)=0.000 E(CDIH)=11.312 E(NCS )=0.000 E(NOE )=96.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18525.971 E(kin)=1341.582 temperature=76.884 | | Etotal =-19867.553 grad(E)=13.906 E(BOND)=986.350 E(ANGL)=542.910 | | E(DIHE)=2856.849 E(IMPR)=130.464 E(VDW )=1660.778 E(ELEC)=-26151.242 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=95.512 | | 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)=-18343.734 E(kin)=1368.629 temperature=78.434 | | Etotal =-19712.363 grad(E)=14.428 E(BOND)=1016.321 E(ANGL)=574.694 | | E(DIHE)=2858.580 E(IMPR)=134.480 E(VDW )=1610.839 E(ELEC)=-26016.590 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=98.692 | | 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)=148.445 E(kin)=32.309 temperature=1.852 | | Etotal =123.536 grad(E)=0.463 E(BOND)=23.312 E(ANGL)=23.297 | | E(DIHE)=3.720 E(IMPR)=6.175 E(VDW )=18.933 E(ELEC)=84.534 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=3.085 | | 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 769000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18622.529 E(kin)=1315.120 temperature=75.367 | | Etotal =-19937.649 grad(E)=13.540 E(BOND)=999.090 E(ANGL)=522.883 | | E(DIHE)=2852.164 E(IMPR)=134.864 E(VDW )=1805.060 E(ELEC)=-26353.485 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=95.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18583.590 E(kin)=1319.542 temperature=75.620 | | Etotal =-19903.131 grad(E)=13.818 E(BOND)=1000.743 E(ANGL)=544.424 | | E(DIHE)=2859.480 E(IMPR)=128.511 E(VDW )=1740.965 E(ELEC)=-26284.601 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=97.847 | | 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)=26.410 E(kin)=12.326 temperature=0.706 | | Etotal =26.148 grad(E)=0.204 E(BOND)=11.771 E(ANGL)=12.937 | | E(DIHE)=4.195 E(IMPR)=5.522 E(VDW )=37.344 E(ELEC)=51.130 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=4.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18463.662 E(kin)=1344.085 temperature=77.027 | | Etotal =-19807.747 grad(E)=14.123 E(BOND)=1008.532 E(ANGL)=559.559 | | E(DIHE)=2859.030 E(IMPR)=131.495 E(VDW )=1675.902 E(ELEC)=-26150.595 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=98.270 | | E(COUP)=0.000 E(CARB)=0.000 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)=160.466 E(kin)=34.645 temperature=1.985 | | Etotal =130.655 grad(E)=0.470 E(BOND)=20.042 E(ANGL)=24.169 | | E(DIHE)=3.990 E(IMPR)=6.574 E(VDW )=71.482 E(ELEC)=151.121 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=4.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18624.082 E(kin)=1317.857 temperature=75.524 | | Etotal =-19941.939 grad(E)=13.545 E(BOND)=1003.539 E(ANGL)=528.358 | | E(DIHE)=2874.720 E(IMPR)=124.682 E(VDW )=1797.546 E(ELEC)=-26378.305 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=98.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18615.526 E(kin)=1309.065 temperature=75.020 | | Etotal =-19924.591 grad(E)=13.732 E(BOND)=999.884 E(ANGL)=532.925 | | E(DIHE)=2865.431 E(IMPR)=125.363 E(VDW )=1815.006 E(ELEC)=-26367.278 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=95.016 | | 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)=4.786 E(kin)=8.306 temperature=0.476 | | Etotal =9.449 grad(E)=0.113 E(BOND)=12.889 E(ANGL)=8.790 | | E(DIHE)=4.499 E(IMPR)=5.186 E(VDW )=6.936 E(ELEC)=18.218 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=4.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18514.283 E(kin)=1332.412 temperature=76.358 | | Etotal =-19846.695 grad(E)=13.993 E(BOND)=1005.649 E(ANGL)=550.681 | | E(DIHE)=2861.164 E(IMPR)=129.451 E(VDW )=1722.270 E(ELEC)=-26222.823 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=97.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.328 E(kin)=33.102 temperature=1.897 | | Etotal =120.183 grad(E)=0.431 E(BOND)=18.433 E(ANGL)=23.933 | | E(DIHE)=5.145 E(IMPR)=6.792 E(VDW )=87.878 E(ELEC)=160.528 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18591.122 E(kin)=1295.559 temperature=74.246 | | Etotal =-19886.682 grad(E)=13.918 E(BOND)=1018.404 E(ANGL)=560.463 | | E(DIHE)=2865.408 E(IMPR)=130.259 E(VDW )=1740.854 E(ELEC)=-26315.021 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=102.064 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18611.131 E(kin)=1304.311 temperature=74.748 | | Etotal =-19915.442 grad(E)=13.741 E(BOND)=993.576 E(ANGL)=541.043 | | E(DIHE)=2870.735 E(IMPR)=123.241 E(VDW )=1743.620 E(ELEC)=-26290.301 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=92.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.338 E(kin)=7.044 temperature=0.404 | | Etotal =12.884 grad(E)=0.098 E(BOND)=13.745 E(ANGL)=14.019 | | E(DIHE)=3.889 E(IMPR)=3.816 E(VDW )=26.436 E(ELEC)=36.459 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=4.348 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18538.495 E(kin)=1325.387 temperature=75.955 | | Etotal =-19863.882 grad(E)=13.930 E(BOND)=1002.631 E(ANGL)=548.272 | | E(DIHE)=2863.557 E(IMPR)=127.899 E(VDW )=1727.607 E(ELEC)=-26239.692 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=95.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.032 E(kin)=31.341 temperature=1.796 | | Etotal =108.447 grad(E)=0.392 E(BOND)=18.149 E(ANGL)=22.275 | | E(DIHE)=6.388 E(IMPR)=6.743 E(VDW )=77.795 E(ELEC)=143.224 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : 0.00898 -0.00492 -0.00316 ang. mom. [amu A/ps] : 88921.04301 69760.95384 28888.22125 kin. ener. [Kcal/mol] : 0.04014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-19031.775 E(kin)=854.906 temperature=48.993 | | Etotal =-19886.682 grad(E)=13.918 E(BOND)=1018.404 E(ANGL)=560.463 | | E(DIHE)=2865.408 E(IMPR)=130.259 E(VDW )=1740.854 E(ELEC)=-26315.021 | | E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=102.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19501.979 E(kin)=892.394 temperature=51.141 | | Etotal =-20394.373 grad(E)=11.247 E(BOND)=902.397 E(ANGL)=445.956 | | E(DIHE)=2866.162 E(IMPR)=104.352 E(VDW )=1784.829 E(ELEC)=-26598.709 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=93.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19320.314 E(kin)=930.097 temperature=53.302 | | Etotal =-20250.411 grad(E)=11.815 E(BOND)=910.174 E(ANGL)=468.363 | | E(DIHE)=2863.896 E(IMPR)=109.293 E(VDW )=1719.087 E(ELEC)=-26423.278 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=92.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.172 E(kin)=30.041 temperature=1.722 | | Etotal =122.546 grad(E)=0.548 E(BOND)=20.322 E(ANGL)=26.303 | | E(DIHE)=2.469 E(IMPR)=5.048 E(VDW )=29.200 E(ELEC)=101.322 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=4.519 | | 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 773571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19550.161 E(kin)=877.113 temperature=50.266 | | Etotal =-20427.274 grad(E)=10.979 E(BOND)=896.631 E(ANGL)=432.830 | | E(DIHE)=2854.554 E(IMPR)=110.832 E(VDW )=1869.728 E(ELEC)=-26690.892 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=91.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19533.775 E(kin)=877.743 temperature=50.302 | | Etotal =-20411.518 grad(E)=11.174 E(BOND)=896.756 E(ANGL)=444.606 | | E(DIHE)=2859.806 E(IMPR)=102.860 E(VDW )=1849.866 E(ELEC)=-26666.916 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=92.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.267 E(kin)=12.561 temperature=0.720 | | Etotal =15.361 grad(E)=0.227 E(BOND)=15.599 E(ANGL)=9.760 | | E(DIHE)=2.863 E(IMPR)=3.478 E(VDW )=25.671 E(ELEC)=36.824 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=2.472 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19427.045 E(kin)=903.920 temperature=51.802 | | Etotal =-20330.965 grad(E)=11.495 E(BOND)=903.465 E(ANGL)=456.484 | | E(DIHE)=2861.851 E(IMPR)=106.077 E(VDW )=1784.476 E(ELEC)=-26545.097 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=92.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.849 E(kin)=34.862 temperature=1.998 | | Etotal =118.809 grad(E)=0.528 E(BOND)=19.318 E(ANGL)=23.122 | | E(DIHE)=3.366 E(IMPR)=5.398 E(VDW )=70.934 E(ELEC)=143.704 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19553.036 E(kin)=887.468 temperature=50.859 | | Etotal =-20440.503 grad(E)=10.972 E(BOND)=886.925 E(ANGL)=436.696 | | E(DIHE)=2851.636 E(IMPR)=102.967 E(VDW )=1810.012 E(ELEC)=-26635.965 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=96.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19563.050 E(kin)=873.168 temperature=50.040 | | Etotal =-20436.218 grad(E)=11.090 E(BOND)=891.952 E(ANGL)=440.874 | | E(DIHE)=2855.451 E(IMPR)=104.879 E(VDW )=1848.873 E(ELEC)=-26681.722 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=95.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.763 E(kin)=11.401 temperature=0.653 | | Etotal =12.277 grad(E)=0.191 E(BOND)=15.346 E(ANGL)=7.927 | | E(DIHE)=2.127 E(IMPR)=3.521 E(VDW )=14.996 E(ELEC)=20.791 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19472.380 E(kin)=893.670 temperature=51.215 | | Etotal =-20366.049 grad(E)=11.360 E(BOND)=899.627 E(ANGL)=451.281 | | E(DIHE)=2859.718 E(IMPR)=105.678 E(VDW )=1805.942 E(ELEC)=-26590.639 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=93.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.743 E(kin)=32.615 temperature=1.869 | | Etotal =109.190 grad(E)=0.484 E(BOND)=18.888 E(ANGL)=20.773 | | E(DIHE)=4.262 E(IMPR)=4.886 E(VDW )=65.961 E(ELEC)=134.386 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19526.584 E(kin)=864.325 temperature=49.533 | | Etotal =-20390.909 grad(E)=11.355 E(BOND)=906.926 E(ANGL)=467.576 | | E(DIHE)=2850.984 E(IMPR)=109.675 E(VDW )=1808.130 E(ELEC)=-26634.647 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=90.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19547.082 E(kin)=869.044 temperature=49.803 | | Etotal =-20416.126 grad(E)=11.140 E(BOND)=890.875 E(ANGL)=449.439 | | E(DIHE)=2849.796 E(IMPR)=106.040 E(VDW )=1797.373 E(ELEC)=-26614.164 | | E(HARM)=0.000 E(CDIH)=8.573 E(NCS )=0.000 E(NOE )=95.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.040 E(kin)=6.578 temperature=0.377 | | Etotal =14.262 grad(E)=0.115 E(BOND)=11.882 E(ANGL)=7.634 | | E(DIHE)=2.299 E(IMPR)=3.326 E(VDW )=9.036 E(ELEC)=17.504 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=3.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19491.055 E(kin)=887.513 temperature=50.862 | | Etotal =-20378.568 grad(E)=11.305 E(BOND)=897.439 E(ANGL)=450.820 | | E(DIHE)=2857.237 E(IMPR)=105.768 E(VDW )=1803.800 E(ELEC)=-26596.520 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=94.308 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.886 E(kin)=30.370 temperature=1.740 | | Etotal =97.277 grad(E)=0.434 E(BOND)=17.811 E(ANGL)=18.408 | | E(DIHE)=5.779 E(IMPR)=4.550 E(VDW )=57.423 E(ELEC)=117.154 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.690 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 velocity [A/ps] : -0.01908 0.01088 0.00556 ang. mom. [amu A/ps] : -42907.65833 94219.44378 -42584.96527 kin. ener. [Kcal/mol] : 0.17961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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)=-19956.984 E(kin)=433.925 temperature=24.867 | | Etotal =-20390.909 grad(E)=11.355 E(BOND)=906.926 E(ANGL)=467.576 | | E(DIHE)=2850.984 E(IMPR)=109.675 E(VDW )=1808.130 E(ELEC)=-26634.647 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=90.901 | | E(COUP)=0.000 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)=-20420.829 E(kin)=451.873 temperature=25.896 | | Etotal =-20872.702 grad(E)=7.951 E(BOND)=790.477 E(ANGL)=360.827 | | E(DIHE)=2843.176 E(IMPR)=85.545 E(VDW )=1861.705 E(ELEC)=-26916.286 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=94.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20254.713 E(kin)=492.777 temperature=28.240 | | Etotal =-20747.489 grad(E)=8.644 E(BOND)=803.581 E(ANGL)=376.367 | | E(DIHE)=2845.768 E(IMPR)=89.658 E(VDW )=1804.282 E(ELEC)=-26769.001 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=93.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.915 E(kin)=33.425 temperature=1.916 | | Etotal =116.805 grad(E)=0.727 E(BOND)=20.420 E(ANGL)=23.336 | | E(DIHE)=1.894 E(IMPR)=4.433 E(VDW )=22.595 E(ELEC)=83.548 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20477.978 E(kin)=441.622 temperature=25.309 | | Etotal =-20919.599 grad(E)=7.514 E(BOND)=798.463 E(ANGL)=338.152 | | E(DIHE)=2848.361 E(IMPR)=85.005 E(VDW )=1935.864 E(ELEC)=-27021.169 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=88.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20454.162 E(kin)=442.837 temperature=25.378 | | Etotal =-20896.999 grad(E)=7.822 E(BOND)=788.227 E(ANGL)=346.412 | | E(DIHE)=2849.473 E(IMPR)=85.270 E(VDW )=1924.437 E(ELEC)=-26991.815 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=93.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.946 E(kin)=9.383 temperature=0.538 | | Etotal =17.070 grad(E)=0.269 E(BOND)=11.183 E(ANGL)=6.940 | | E(DIHE)=2.435 E(IMPR)=3.208 E(VDW )=24.986 E(ELEC)=34.924 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20354.437 E(kin)=467.807 temperature=26.809 | | Etotal =-20822.244 grad(E)=8.233 E(BOND)=795.904 E(ANGL)=361.390 | | E(DIHE)=2847.621 E(IMPR)=87.464 E(VDW )=1864.359 E(ELEC)=-26880.408 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=93.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.424 E(kin)=35.016 temperature=2.007 | | Etotal =112.052 grad(E)=0.685 E(BOND)=18.165 E(ANGL)=22.819 | | E(DIHE)=2.862 E(IMPR)=4.448 E(VDW )=64.628 E(ELEC)=128.497 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=2.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20476.824 E(kin)=450.506 temperature=25.818 | | Etotal =-20927.330 grad(E)=7.509 E(BOND)=782.141 E(ANGL)=338.519 | | E(DIHE)=2848.150 E(IMPR)=84.170 E(VDW )=1857.614 E(ELEC)=-26939.291 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=94.605 | | 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)=-20480.043 E(kin)=436.366 temperature=25.007 | | Etotal =-20916.409 grad(E)=7.717 E(BOND)=786.086 E(ANGL)=345.481 | | E(DIHE)=2848.570 E(IMPR)=84.342 E(VDW )=1895.054 E(ELEC)=-26974.872 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=91.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.421 E(kin)=7.540 temperature=0.432 | | Etotal =7.691 grad(E)=0.182 E(BOND)=8.693 E(ANGL)=4.774 | | E(DIHE)=1.225 E(IMPR)=2.112 E(VDW )=22.164 E(ELEC)=27.725 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20396.306 E(kin)=457.327 temperature=26.209 | | Etotal =-20853.633 grad(E)=8.061 E(BOND)=792.631 E(ANGL)=356.087 | | E(DIHE)=2847.937 E(IMPR)=86.423 E(VDW )=1874.591 E(ELEC)=-26911.896 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=92.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.503 E(kin)=32.497 temperature=1.862 | | Etotal =101.787 grad(E)=0.619 E(BOND)=16.327 E(ANGL)=20.272 | | E(DIHE)=2.482 E(IMPR)=4.104 E(VDW )=56.193 E(ELEC)=115.095 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=2.247 | | 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 778663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20442.774 E(kin)=427.904 temperature=24.522 | | Etotal =-20870.678 grad(E)=8.060 E(BOND)=801.277 E(ANGL)=357.537 | | E(DIHE)=2850.452 E(IMPR)=87.248 E(VDW )=1829.785 E(ELEC)=-26898.814 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=92.917 | | 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)=-20465.764 E(kin)=431.820 temperature=24.747 | | Etotal =-20897.583 grad(E)=7.783 E(BOND)=782.114 E(ANGL)=347.180 | | E(DIHE)=2851.085 E(IMPR)=82.776 E(VDW )=1826.639 E(ELEC)=-26886.655 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=91.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.188 E(kin)=5.336 temperature=0.306 | | Etotal =14.782 grad(E)=0.125 E(BOND)=9.330 E(ANGL)=6.054 | | E(DIHE)=2.063 E(IMPR)=1.930 E(VDW )=14.106 E(ELEC)=24.315 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=2.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20413.670 E(kin)=450.950 temperature=25.843 | | Etotal =-20864.620 grad(E)=7.992 E(BOND)=790.002 E(ANGL)=353.860 | | E(DIHE)=2848.724 E(IMPR)=85.511 E(VDW )=1862.603 E(ELEC)=-26905.586 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=92.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.111 E(kin)=30.350 temperature=1.739 | | Etotal =90.484 grad(E)=0.553 E(BOND)=15.570 E(ANGL)=18.228 | | E(DIHE)=2.746 E(IMPR)=4.007 E(VDW )=53.377 E(ELEC)=101.007 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26858 1.60834 36.47566 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20870.678 grad(E)=8.060 E(BOND)=801.277 E(ANGL)=357.537 | | E(DIHE)=2850.452 E(IMPR)=87.248 E(VDW )=1829.785 E(ELEC)=-26898.814 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=92.917 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20878.616 grad(E)=7.817 E(BOND)=797.478 E(ANGL)=354.148 | | E(DIHE)=2850.425 E(IMPR)=86.523 E(VDW )=1829.717 E(ELEC)=-26898.704 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=92.893 | | E(COUP)=0.000 E(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 =-20939.081 grad(E)=5.807 E(BOND)=767.348 E(ANGL)=328.822 | | E(DIHE)=2850.224 E(IMPR)=81.578 E(VDW )=1829.184 E(ELEC)=-26897.714 | | E(HARM)=0.000 E(CDIH)=8.789 E(NCS )=0.000 E(NOE )=92.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21003.849 grad(E)=4.824 E(BOND)=723.523 E(ANGL)=306.453 | | E(DIHE)=2850.010 E(IMPR)=81.845 E(VDW )=1828.488 E(ELEC)=-26895.172 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=92.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21010.576 grad(E)=8.758 E(BOND)=696.398 E(ANGL)=302.679 | | E(DIHE)=2849.634 E(IMPR)=106.537 E(VDW )=1827.443 E(ELEC)=-26893.173 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=91.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21029.501 grad(E)=4.159 E(BOND)=705.959 E(ANGL)=303.463 | | E(DIHE)=2849.778 E(IMPR)=77.143 E(VDW )=1827.856 E(ELEC)=-26894.096 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=91.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21058.450 grad(E)=2.494 E(BOND)=690.344 E(ANGL)=296.613 | | E(DIHE)=2849.766 E(IMPR)=71.917 E(VDW )=1826.892 E(ELEC)=-26893.516 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=90.938 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21069.055 grad(E)=2.607 E(BOND)=683.809 E(ANGL)=293.362 | | E(DIHE)=2849.854 E(IMPR)=72.049 E(VDW )=1826.078 E(ELEC)=-26892.909 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=90.195 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21081.040 grad(E)=3.306 E(BOND)=678.216 E(ANGL)=289.071 | | E(DIHE)=2850.474 E(IMPR)=73.210 E(VDW )=1824.180 E(ELEC)=-26894.168 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=89.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21081.699 grad(E)=2.648 E(BOND)=678.797 E(ANGL)=289.560 | | E(DIHE)=2850.334 E(IMPR)=70.931 E(VDW )=1824.514 E(ELEC)=-26893.933 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=89.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21095.571 grad(E)=2.564 E(BOND)=674.627 E(ANGL)=285.754 | | E(DIHE)=2850.582 E(IMPR)=70.821 E(VDW )=1821.711 E(ELEC)=-26896.582 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=89.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21095.703 grad(E)=2.826 E(BOND)=674.488 E(ANGL)=285.532 | | E(DIHE)=2850.614 E(IMPR)=71.642 E(VDW )=1821.425 E(ELEC)=-26896.866 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=88.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21113.057 grad(E)=1.833 E(BOND)=673.328 E(ANGL)=282.340 | | E(DIHE)=2850.556 E(IMPR)=68.180 E(VDW )=1817.431 E(ELEC)=-26901.545 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=88.318 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21114.112 grad(E)=2.239 E(BOND)=674.173 E(ANGL)=282.136 | | E(DIHE)=2850.593 E(IMPR)=69.304 E(VDW )=1816.271 E(ELEC)=-26903.007 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=88.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21127.316 grad(E)=2.219 E(BOND)=674.565 E(ANGL)=279.306 | | E(DIHE)=2850.855 E(IMPR)=68.906 E(VDW )=1812.759 E(ELEC)=-26909.464 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=87.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21127.589 grad(E)=2.560 E(BOND)=675.191 E(ANGL)=279.162 | | E(DIHE)=2850.911 E(IMPR)=69.792 E(VDW )=1812.218 E(ELEC)=-26910.529 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=87.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21141.092 grad(E)=2.667 E(BOND)=678.235 E(ANGL)=276.939 | | E(DIHE)=2851.063 E(IMPR)=69.332 E(VDW )=1808.391 E(ELEC)=-26920.524 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=87.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21141.093 grad(E)=2.672 E(BOND)=678.247 E(ANGL)=276.938 | | E(DIHE)=2851.063 E(IMPR)=69.349 E(VDW )=1808.384 E(ELEC)=-26920.544 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=87.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21156.570 grad(E)=2.438 E(BOND)=679.114 E(ANGL)=275.191 | | E(DIHE)=2850.899 E(IMPR)=69.167 E(VDW )=1805.009 E(ELEC)=-26931.787 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=87.925 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21156.907 grad(E)=2.818 E(BOND)=679.796 E(ANGL)=275.337 | | E(DIHE)=2850.888 E(IMPR)=70.344 E(VDW )=1804.510 E(ELEC)=-26933.701 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=87.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21165.800 grad(E)=3.593 E(BOND)=683.527 E(ANGL)=275.170 | | E(DIHE)=2850.819 E(IMPR)=73.550 E(VDW )=1801.553 E(ELEC)=-26946.948 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=88.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21167.910 grad(E)=2.347 E(BOND)=681.458 E(ANGL)=274.722 | | E(DIHE)=2850.825 E(IMPR)=69.358 E(VDW )=1802.328 E(ELEC)=-26942.929 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=88.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21178.405 grad(E)=1.379 E(BOND)=681.954 E(ANGL)=272.388 | | E(DIHE)=2850.800 E(IMPR)=67.851 E(VDW )=1801.035 E(ELEC)=-26948.873 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=88.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21180.125 grad(E)=1.698 E(BOND)=683.773 E(ANGL)=271.755 | | E(DIHE)=2850.815 E(IMPR)=68.987 E(VDW )=1800.411 E(ELEC)=-26952.429 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=89.130 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21187.551 grad(E)=1.440 E(BOND)=683.485 E(ANGL)=269.474 | | E(DIHE)=2850.793 E(IMPR)=67.905 E(VDW )=1799.889 E(ELEC)=-26955.748 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=89.359 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21187.751 grad(E)=1.687 E(BOND)=683.771 E(ANGL)=269.248 | | E(DIHE)=2850.796 E(IMPR)=68.327 E(VDW )=1799.818 E(ELEC)=-26956.386 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=89.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21193.868 grad(E)=2.613 E(BOND)=682.670 E(ANGL)=267.462 | | E(DIHE)=2850.447 E(IMPR)=69.625 E(VDW )=1799.408 E(ELEC)=-26960.369 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=89.503 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21194.091 grad(E)=2.184 E(BOND)=682.636 E(ANGL)=267.604 | | E(DIHE)=2850.498 E(IMPR)=68.619 E(VDW )=1799.446 E(ELEC)=-26959.742 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=89.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21202.536 grad(E)=1.402 E(BOND)=681.506 E(ANGL)=266.747 | | E(DIHE)=2850.100 E(IMPR)=66.633 E(VDW )=1799.315 E(ELEC)=-26963.863 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=89.499 | | E(COUP)=0.000 E(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 =-21203.585 grad(E)=1.797 E(BOND)=681.704 E(ANGL)=266.891 | | E(DIHE)=2849.920 E(IMPR)=67.303 E(VDW )=1799.362 E(ELEC)=-26965.906 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=89.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21211.699 grad(E)=1.468 E(BOND)=679.893 E(ANGL)=266.311 | | E(DIHE)=2849.723 E(IMPR)=66.944 E(VDW )=1799.757 E(ELEC)=-26971.269 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=89.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21212.298 grad(E)=1.885 E(BOND)=679.967 E(ANGL)=266.493 | | E(DIHE)=2849.663 E(IMPR)=67.877 E(VDW )=1799.979 E(ELEC)=-26973.170 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=89.434 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21211.073 grad(E)=3.840 E(BOND)=680.386 E(ANGL)=266.803 | | E(DIHE)=2849.580 E(IMPR)=74.182 E(VDW )=1801.375 E(ELEC)=-26980.003 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=89.281 | | E(COUP)=0.000 E(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 =-21216.369 grad(E)=1.488 E(BOND)=679.443 E(ANGL)=266.259 | | E(DIHE)=2849.613 E(IMPR)=67.395 E(VDW )=1800.552 E(ELEC)=-26976.369 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=89.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21220.383 grad(E)=1.043 E(BOND)=678.264 E(ANGL)=265.572 | | E(DIHE)=2849.560 E(IMPR)=66.711 E(VDW )=1801.017 E(ELEC)=-26978.139 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=89.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21222.437 grad(E)=1.391 E(BOND)=677.703 E(ANGL)=265.320 | | E(DIHE)=2849.507 E(IMPR)=67.340 E(VDW )=1801.758 E(ELEC)=-26980.589 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=89.145 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21229.448 grad(E)=1.194 E(BOND)=676.452 E(ANGL)=264.939 | | E(DIHE)=2849.220 E(IMPR)=66.753 E(VDW )=1803.195 E(ELEC)=-26986.350 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=88.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21230.256 grad(E)=1.631 E(BOND)=676.637 E(ANGL)=265.290 | | E(DIHE)=2849.109 E(IMPR)=67.521 E(VDW )=1803.970 E(ELEC)=-26989.063 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=88.848 | | E(COUP)=0.000 E(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 =-21234.066 grad(E)=2.618 E(BOND)=678.873 E(ANGL)=266.276 | | E(DIHE)=2848.657 E(IMPR)=69.660 E(VDW )=1807.039 E(ELEC)=-27000.623 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=88.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21235.424 grad(E)=1.642 E(BOND)=677.653 E(ANGL)=265.557 | | E(DIHE)=2848.792 E(IMPR)=67.251 E(VDW )=1805.928 E(ELEC)=-26996.716 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=88.729 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.302 grad(E)=1.678 E(BOND)=679.347 E(ANGL)=265.334 | | E(DIHE)=2848.572 E(IMPR)=67.535 E(VDW )=1808.218 E(ELEC)=-27005.297 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=88.675 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21240.317 grad(E)=1.586 E(BOND)=679.199 E(ANGL)=265.307 | | E(DIHE)=2848.582 E(IMPR)=67.353 E(VDW )=1808.088 E(ELEC)=-27004.840 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=88.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.204 grad(E)=1.417 E(BOND)=680.550 E(ANGL)=264.397 | | E(DIHE)=2848.610 E(IMPR)=67.289 E(VDW )=1810.211 E(ELEC)=-27012.249 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=88.708 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21245.232 grad(E)=1.527 E(BOND)=680.743 E(ANGL)=264.377 | | E(DIHE)=2848.615 E(IMPR)=67.500 E(VDW )=1810.395 E(ELEC)=-27012.851 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=88.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.234 grad(E)=1.559 E(BOND)=681.576 E(ANGL)=263.201 | | E(DIHE)=2848.666 E(IMPR)=67.790 E(VDW )=1812.740 E(ELEC)=-27019.270 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=88.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21249.297 grad(E)=1.376 E(BOND)=681.382 E(ANGL)=263.269 | | E(DIHE)=2848.658 E(IMPR)=67.437 E(VDW )=1812.469 E(ELEC)=-27018.564 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=88.781 | | E(COUP)=0.000 E(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 =-21253.467 grad(E)=1.048 E(BOND)=681.381 E(ANGL)=262.526 | | E(DIHE)=2848.438 E(IMPR)=66.843 E(VDW )=1814.300 E(ELEC)=-27023.030 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=88.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21253.776 grad(E)=1.334 E(BOND)=681.717 E(ANGL)=262.461 | | E(DIHE)=2848.369 E(IMPR)=67.212 E(VDW )=1814.985 E(ELEC)=-27024.613 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=88.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21256.142 grad(E)=2.033 E(BOND)=682.673 E(ANGL)=262.500 | | E(DIHE)=2848.162 E(IMPR)=68.500 E(VDW )=1817.408 E(ELEC)=-27031.410 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=88.838 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21256.698 grad(E)=1.357 E(BOND)=682.187 E(ANGL)=262.334 | | E(DIHE)=2848.220 E(IMPR)=67.226 E(VDW )=1816.647 E(ELEC)=-27029.350 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=88.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.530 grad(E)=0.946 E(BOND)=682.331 E(ANGL)=262.637 | | E(DIHE)=2848.121 E(IMPR)=66.287 E(VDW )=1818.371 E(ELEC)=-27034.231 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=88.760 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21260.941 grad(E)=1.230 E(BOND)=682.770 E(ANGL)=263.029 | | E(DIHE)=2848.087 E(IMPR)=66.487 E(VDW )=1819.191 E(ELEC)=-27036.434 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=88.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.824 grad(E)=1.381 E(BOND)=681.690 E(ANGL)=263.037 | | E(DIHE)=2847.901 E(IMPR)=66.140 E(VDW )=1821.233 E(ELEC)=-27040.692 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=88.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21264.877 grad(E)=1.554 E(BOND)=681.651 E(ANGL)=263.105 | | E(DIHE)=2847.879 E(IMPR)=66.361 E(VDW )=1821.515 E(ELEC)=-27041.251 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=88.595 | | E(COUP)=0.000 E(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 =-21268.166 grad(E)=1.379 E(BOND)=680.373 E(ANGL)=263.075 | | E(DIHE)=2847.705 E(IMPR)=65.761 E(VDW )=1823.971 E(ELEC)=-27044.870 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=88.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21268.257 grad(E)=1.164 E(BOND)=680.441 E(ANGL)=263.003 | | E(DIHE)=2847.727 E(IMPR)=65.502 E(VDW )=1823.610 E(ELEC)=-27044.360 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=88.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.002 grad(E)=0.749 E(BOND)=679.256 E(ANGL)=262.432 | | E(DIHE)=2847.681 E(IMPR)=64.953 E(VDW )=1824.779 E(ELEC)=-27045.836 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=88.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.694 grad(E)=0.973 E(BOND)=678.741 E(ANGL)=262.243 | | E(DIHE)=2847.657 E(IMPR)=65.248 E(VDW )=1825.773 E(ELEC)=-27047.031 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=88.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21274.409 grad(E)=0.942 E(BOND)=678.674 E(ANGL)=262.010 | | E(DIHE)=2847.740 E(IMPR)=64.961 E(VDW )=1827.363 E(ELEC)=-27050.822 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=88.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21274.456 grad(E)=1.073 E(BOND)=678.767 E(ANGL)=262.042 | | E(DIHE)=2847.755 E(IMPR)=65.092 E(VDW )=1827.609 E(ELEC)=-27051.389 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=88.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21275.350 grad(E)=1.994 E(BOND)=679.796 E(ANGL)=262.160 | | E(DIHE)=2847.823 E(IMPR)=66.424 E(VDW )=1829.550 E(ELEC)=-27056.961 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=88.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21276.104 grad(E)=1.109 E(BOND)=679.237 E(ANGL)=262.010 | | E(DIHE)=2847.792 E(IMPR)=65.044 E(VDW )=1828.750 E(ELEC)=-27054.715 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=88.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21278.568 grad(E)=0.725 E(BOND)=679.741 E(ANGL)=261.830 | | E(DIHE)=2847.810 E(IMPR)=64.398 E(VDW )=1829.930 E(ELEC)=-27058.232 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=88.848 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21279.370 grad(E)=0.937 E(BOND)=680.772 E(ANGL)=262.012 | | E(DIHE)=2847.839 E(IMPR)=64.394 E(VDW )=1831.142 E(ELEC)=-27061.682 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=88.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21282.202 grad(E)=0.884 E(BOND)=680.767 E(ANGL)=261.110 | | E(DIHE)=2847.834 E(IMPR)=64.285 E(VDW )=1832.958 E(ELEC)=-27065.331 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=89.105 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21282.340 grad(E)=1.097 E(BOND)=680.973 E(ANGL)=261.009 | | E(DIHE)=2847.839 E(IMPR)=64.501 E(VDW )=1833.478 E(ELEC)=-27066.332 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=89.140 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21282.857 grad(E)=1.956 E(BOND)=682.029 E(ANGL)=260.219 | | E(DIHE)=2847.789 E(IMPR)=66.351 E(VDW )=1836.103 E(ELEC)=-27071.495 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=89.181 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21283.967 grad(E)=0.950 E(BOND)=681.359 E(ANGL)=260.440 | | E(DIHE)=2847.806 E(IMPR)=64.537 E(VDW )=1834.890 E(ELEC)=-27069.163 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=89.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21285.831 grad(E)=0.656 E(BOND)=681.655 E(ANGL)=259.949 | | E(DIHE)=2847.863 E(IMPR)=64.415 E(VDW )=1836.093 E(ELEC)=-27071.926 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=89.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21286.565 grad(E)=0.892 E(BOND)=682.490 E(ANGL)=259.690 | | E(DIHE)=2847.942 E(IMPR)=64.762 E(VDW )=1837.502 E(ELEC)=-27075.054 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=89.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21288.749 grad(E)=1.121 E(BOND)=683.293 E(ANGL)=259.837 | | E(DIHE)=2847.905 E(IMPR)=64.958 E(VDW )=1840.024 E(ELEC)=-27080.828 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=88.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21288.754 grad(E)=1.068 E(BOND)=683.231 E(ANGL)=259.813 | | E(DIHE)=2847.906 E(IMPR)=64.889 E(VDW )=1839.903 E(ELEC)=-27080.560 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=88.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21290.473 grad(E)=1.209 E(BOND)=683.434 E(ANGL)=260.303 | | E(DIHE)=2847.693 E(IMPR)=64.940 E(VDW )=1842.503 E(ELEC)=-27085.371 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=88.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21290.556 grad(E)=0.978 E(BOND)=683.324 E(ANGL)=260.164 | | E(DIHE)=2847.729 E(IMPR)=64.687 E(VDW )=1842.033 E(ELEC)=-27084.521 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=88.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.307 grad(E)=0.803 E(BOND)=682.693 E(ANGL)=260.169 | | E(DIHE)=2847.568 E(IMPR)=64.389 E(VDW )=1843.862 E(ELEC)=-27086.994 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=88.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.352 grad(E)=0.935 E(BOND)=682.634 E(ANGL)=260.207 | | E(DIHE)=2847.542 E(IMPR)=64.505 E(VDW )=1844.212 E(ELEC)=-27087.456 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=88.833 | | E(COUP)=0.000 E(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 =-21294.016 grad(E)=0.866 E(BOND)=681.839 E(ANGL)=259.926 | | E(DIHE)=2847.520 E(IMPR)=64.250 E(VDW )=1846.236 E(ELEC)=-27089.821 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=88.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21294.016 grad(E)=0.879 E(BOND)=681.833 E(ANGL)=259.926 | | E(DIHE)=2847.520 E(IMPR)=64.260 E(VDW )=1846.266 E(ELEC)=-27089.854 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=88.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21295.769 grad(E)=0.670 E(BOND)=681.452 E(ANGL)=259.667 | | E(DIHE)=2847.536 E(IMPR)=64.046 E(VDW )=1848.108 E(ELEC)=-27092.670 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=88.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21295.838 grad(E)=0.805 E(BOND)=681.449 E(ANGL)=259.657 | | E(DIHE)=2847.546 E(IMPR)=64.185 E(VDW )=1848.564 E(ELEC)=-27093.351 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=88.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21297.647 grad(E)=0.725 E(BOND)=681.688 E(ANGL)=259.502 | | E(DIHE)=2847.364 E(IMPR)=64.257 E(VDW )=1850.679 E(ELEC)=-27097.280 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=88.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21297.708 grad(E)=0.866 E(BOND)=681.839 E(ANGL)=259.537 | | E(DIHE)=2847.329 E(IMPR)=64.419 E(VDW )=1851.152 E(ELEC)=-27098.140 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=89.006 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21298.231 grad(E)=1.588 E(BOND)=682.426 E(ANGL)=259.284 | | E(DIHE)=2847.174 E(IMPR)=65.568 E(VDW )=1853.983 E(ELEC)=-27102.864 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=89.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21298.795 grad(E)=0.851 E(BOND)=682.069 E(ANGL)=259.297 | | E(DIHE)=2847.236 E(IMPR)=64.531 E(VDW )=1852.784 E(ELEC)=-27100.889 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=89.081 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21300.289 grad(E)=0.566 E(BOND)=682.212 E(ANGL)=258.707 | | E(DIHE)=2847.240 E(IMPR)=64.397 E(VDW )=1854.415 E(ELEC)=-27103.479 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=89.131 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21300.588 grad(E)=0.758 E(BOND)=682.546 E(ANGL)=258.445 | | E(DIHE)=2847.251 E(IMPR)=64.607 E(VDW )=1855.562 E(ELEC)=-27105.262 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=89.167 | | E(COUP)=0.000 E(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 =-21302.157 grad(E)=0.857 E(BOND)=682.623 E(ANGL)=257.961 | | E(DIHE)=2847.275 E(IMPR)=64.545 E(VDW )=1858.015 E(ELEC)=-27108.924 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=89.151 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21302.177 grad(E)=0.960 E(BOND)=682.675 E(ANGL)=257.928 | | E(DIHE)=2847.279 E(IMPR)=64.635 E(VDW )=1858.326 E(ELEC)=-27109.380 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=89.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.405 grad(E)=0.976 E(BOND)=683.145 E(ANGL)=258.239 | | E(DIHE)=2847.266 E(IMPR)=64.506 E(VDW )=1861.211 E(ELEC)=-27114.148 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=89.107 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21303.471 grad(E)=0.776 E(BOND)=683.002 E(ANGL)=258.146 | | E(DIHE)=2847.266 E(IMPR)=64.340 E(VDW )=1860.671 E(ELEC)=-27113.268 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=89.114 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21304.730 grad(E)=0.534 E(BOND)=683.221 E(ANGL)=258.616 | | E(DIHE)=2847.223 E(IMPR)=64.206 E(VDW )=1862.169 E(ELEC)=-27116.419 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=89.090 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21305.108 grad(E)=0.736 E(BOND)=683.644 E(ANGL)=259.212 | | E(DIHE)=2847.192 E(IMPR)=64.442 E(VDW )=1863.579 E(ELEC)=-27119.333 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=89.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21306.248 grad(E)=1.104 E(BOND)=684.095 E(ANGL)=259.504 | | E(DIHE)=2847.126 E(IMPR)=64.971 E(VDW )=1866.367 E(ELEC)=-27124.348 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=89.016 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21306.308 grad(E)=0.893 E(BOND)=683.955 E(ANGL)=259.415 | | E(DIHE)=2847.136 E(IMPR)=64.711 E(VDW )=1865.851 E(ELEC)=-27123.433 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=89.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21307.491 grad(E)=0.724 E(BOND)=684.286 E(ANGL)=259.245 | | E(DIHE)=2847.084 E(IMPR)=64.690 E(VDW )=1868.209 E(ELEC)=-27127.041 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=88.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21307.491 grad(E)=0.714 E(BOND)=684.278 E(ANGL)=259.245 | | E(DIHE)=2847.085 E(IMPR)=64.680 E(VDW )=1868.176 E(ELEC)=-27126.991 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=88.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.675 grad(E)=0.509 E(BOND)=684.118 E(ANGL)=258.945 | | E(DIHE)=2847.002 E(IMPR)=64.431 E(VDW )=1869.702 E(ELEC)=-27128.917 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=88.930 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21309.244 grad(E)=0.708 E(BOND)=684.248 E(ANGL)=258.772 | | E(DIHE)=2846.908 E(IMPR)=64.452 E(VDW )=1871.754 E(ELEC)=-27131.456 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=88.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21310.795 grad(E)=0.976 E(BOND)=684.496 E(ANGL)=259.355 | | E(DIHE)=2846.614 E(IMPR)=64.381 E(VDW )=1875.433 E(ELEC)=-27137.034 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=88.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21310.811 grad(E)=0.883 E(BOND)=684.428 E(ANGL)=259.269 | | E(DIHE)=2846.639 E(IMPR)=64.313 E(VDW )=1875.084 E(ELEC)=-27136.513 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=88.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21311.555 grad(E)=1.198 E(BOND)=684.900 E(ANGL)=260.078 | | E(DIHE)=2846.473 E(IMPR)=64.447 E(VDW )=1878.556 E(ELEC)=-27141.980 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=88.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21311.839 grad(E)=0.725 E(BOND)=684.651 E(ANGL)=259.738 | | E(DIHE)=2846.528 E(IMPR)=64.030 E(VDW )=1877.349 E(ELEC)=-27140.101 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=88.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.856 grad(E)=0.501 E(BOND)=684.543 E(ANGL)=259.629 | | E(DIHE)=2846.555 E(IMPR)=63.977 E(VDW )=1878.914 E(ELEC)=-27142.502 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=88.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21313.136 grad(E)=0.692 E(BOND)=684.635 E(ANGL)=259.638 | | E(DIHE)=2846.588 E(IMPR)=64.202 E(VDW )=1880.287 E(ELEC)=-27144.582 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=88.958 | | E(COUP)=0.000 E(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 =-21313.912 grad(E)=1.036 E(BOND)=684.324 E(ANGL)=258.969 | | E(DIHE)=2846.774 E(IMPR)=64.919 E(VDW )=1882.942 E(ELEC)=-27147.959 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=89.016 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21314.016 grad(E)=0.750 E(BOND)=684.348 E(ANGL)=259.105 | | E(DIHE)=2846.724 E(IMPR)=64.534 E(VDW )=1882.258 E(ELEC)=-27147.097 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=89.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21314.992 grad(E)=0.593 E(BOND)=683.913 E(ANGL)=258.523 | | E(DIHE)=2846.846 E(IMPR)=64.763 E(VDW )=1884.283 E(ELEC)=-27149.374 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=89.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21315.003 grad(E)=0.659 E(BOND)=683.883 E(ANGL)=258.468 | | E(DIHE)=2846.862 E(IMPR)=64.854 E(VDW )=1884.531 E(ELEC)=-27149.649 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=89.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21316.077 grad(E)=0.470 E(BOND)=683.697 E(ANGL)=258.209 | | E(DIHE)=2846.834 E(IMPR)=64.890 E(VDW )=1886.346 E(ELEC)=-27152.089 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=89.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21316.290 grad(E)=0.651 E(BOND)=683.733 E(ANGL)=258.133 | | E(DIHE)=2846.822 E(IMPR)=65.143 E(VDW )=1887.605 E(ELEC)=-27153.760 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=89.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21317.344 grad(E)=0.867 E(BOND)=684.385 E(ANGL)=258.415 | | E(DIHE)=2846.932 E(IMPR)=65.357 E(VDW )=1890.608 E(ELEC)=-27159.211 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=88.998 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21317.371 grad(E)=0.744 E(BOND)=684.256 E(ANGL)=258.350 | | E(DIHE)=2846.916 E(IMPR)=65.233 E(VDW )=1890.195 E(ELEC)=-27158.468 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=89.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21318.501 grad(E)=0.626 E(BOND)=685.118 E(ANGL)=258.609 | | E(DIHE)=2847.127 E(IMPR)=64.884 E(VDW )=1892.785 E(ELEC)=-27163.206 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=88.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21318.503 grad(E)=0.655 E(BOND)=685.172 E(ANGL)=258.629 | | E(DIHE)=2847.138 E(IMPR)=64.896 E(VDW )=1892.909 E(ELEC)=-27163.431 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=88.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21319.554 grad(E)=0.642 E(BOND)=685.406 E(ANGL)=258.462 | | E(DIHE)=2847.187 E(IMPR)=64.824 E(VDW )=1895.032 E(ELEC)=-27166.478 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=88.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21319.599 grad(E)=0.787 E(BOND)=685.522 E(ANGL)=258.462 | | E(DIHE)=2847.202 E(IMPR)=64.915 E(VDW )=1895.574 E(ELEC)=-27167.248 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=88.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21320.351 grad(E)=0.889 E(BOND)=685.907 E(ANGL)=258.415 | | E(DIHE)=2847.136 E(IMPR)=65.015 E(VDW )=1898.204 E(ELEC)=-27170.840 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=88.771 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.433 grad(E)=0.649 E(BOND)=685.770 E(ANGL)=258.394 | | E(DIHE)=2847.151 E(IMPR)=64.815 E(VDW )=1897.571 E(ELEC)=-27169.983 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=88.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21321.299 grad(E)=0.451 E(BOND)=685.817 E(ANGL)=258.385 | | E(DIHE)=2847.048 E(IMPR)=64.699 E(VDW )=1898.899 E(ELEC)=-27171.981 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=88.744 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21321.641 grad(E)=0.618 E(BOND)=686.092 E(ANGL)=258.508 | | E(DIHE)=2846.941 E(IMPR)=64.799 E(VDW )=1900.427 E(ELEC)=-27174.249 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=88.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21322.698 grad(E)=0.789 E(BOND)=686.714 E(ANGL)=258.737 | | E(DIHE)=2846.763 E(IMPR)=64.894 E(VDW )=1903.045 E(ELEC)=-27178.639 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=88.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21322.700 grad(E)=0.763 E(BOND)=686.685 E(ANGL)=258.723 | | E(DIHE)=2846.768 E(IMPR)=64.873 E(VDW )=1902.959 E(ELEC)=-27178.497 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=88.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21323.496 grad(E)=0.877 E(BOND)=687.268 E(ANGL)=258.968 | | E(DIHE)=2846.686 E(IMPR)=64.895 E(VDW )=1905.389 E(ELEC)=-27182.446 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=88.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21323.548 grad(E)=0.686 E(BOND)=687.113 E(ANGL)=258.893 | | E(DIHE)=2846.701 E(IMPR)=64.755 E(VDW )=1904.903 E(ELEC)=-27181.663 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=88.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21324.512 grad(E)=0.456 E(BOND)=686.891 E(ANGL)=258.892 | | E(DIHE)=2846.649 E(IMPR)=64.457 E(VDW )=1906.406 E(ELEC)=-27183.575 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=88.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21324.718 grad(E)=0.606 E(BOND)=686.878 E(ANGL)=258.986 | | E(DIHE)=2846.624 E(IMPR)=64.454 E(VDW )=1907.508 E(ELEC)=-27184.954 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=88.653 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21325.611 grad(E)=0.717 E(BOND)=686.303 E(ANGL)=258.899 | | E(DIHE)=2846.384 E(IMPR)=64.486 E(VDW )=1909.426 E(ELEC)=-27186.952 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=88.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21325.612 grad(E)=0.698 E(BOND)=686.312 E(ANGL)=258.897 | | E(DIHE)=2846.390 E(IMPR)=64.473 E(VDW )=1909.375 E(ELEC)=-27186.900 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=88.696 | | E(COUP)=0.000 E(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 =-21326.241 grad(E)=0.774 E(BOND)=686.252 E(ANGL)=258.882 | | E(DIHE)=2846.224 E(IMPR)=64.643 E(VDW )=1911.227 E(ELEC)=-27189.302 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=88.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21326.302 grad(E)=0.577 E(BOND)=686.228 E(ANGL)=258.862 | | E(DIHE)=2846.260 E(IMPR)=64.469 E(VDW )=1910.801 E(ELEC)=-27188.755 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=88.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21327.035 grad(E)=0.404 E(BOND)=686.488 E(ANGL)=258.802 | | E(DIHE)=2846.293 E(IMPR)=64.523 E(VDW )=1911.738 E(ELEC)=-27190.634 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=88.749 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21327.360 grad(E)=0.554 E(BOND)=687.031 E(ANGL)=258.869 | | E(DIHE)=2846.342 E(IMPR)=64.760 E(VDW )=1912.919 E(ELEC)=-27192.966 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=88.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21328.072 grad(E)=0.959 E(BOND)=687.356 E(ANGL)=258.999 | | E(DIHE)=2846.432 E(IMPR)=65.055 E(VDW )=1914.916 E(ELEC)=-27196.635 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=88.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21328.127 grad(E)=0.746 E(BOND)=687.241 E(ANGL)=258.942 | | E(DIHE)=2846.411 E(IMPR)=64.870 E(VDW )=1914.488 E(ELEC)=-27195.857 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=88.806 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21328.906 grad(E)=0.557 E(BOND)=687.347 E(ANGL)=259.068 | | E(DIHE)=2846.408 E(IMPR)=64.692 E(VDW )=1916.090 E(ELEC)=-27198.402 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=88.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21328.906 grad(E)=0.565 E(BOND)=687.351 E(ANGL)=259.071 | | E(DIHE)=2846.408 E(IMPR)=64.695 E(VDW )=1916.113 E(ELEC)=-27198.438 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=88.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21329.608 grad(E)=0.402 E(BOND)=687.214 E(ANGL)=258.946 | | E(DIHE)=2846.322 E(IMPR)=64.656 E(VDW )=1917.061 E(ELEC)=-27199.634 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=88.819 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21329.949 grad(E)=0.557 E(BOND)=687.231 E(ANGL)=258.910 | | E(DIHE)=2846.219 E(IMPR)=64.820 E(VDW )=1918.340 E(ELEC)=-27201.223 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=88.806 | | 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= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21330.721 grad(E)=0.801 E(BOND)=687.754 E(ANGL)=258.867 | | E(DIHE)=2846.165 E(IMPR)=64.935 E(VDW )=1920.603 E(ELEC)=-27204.660 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=88.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21330.767 grad(E)=0.640 E(BOND)=687.604 E(ANGL)=258.845 | | E(DIHE)=2846.172 E(IMPR)=64.810 E(VDW )=1920.166 E(ELEC)=-27204.004 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=88.701 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21331.406 grad(E)=0.719 E(BOND)=688.290 E(ANGL)=258.864 | | E(DIHE)=2846.085 E(IMPR)=64.981 E(VDW )=1922.034 E(ELEC)=-27207.243 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=88.577 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21331.438 grad(E)=0.578 E(BOND)=688.138 E(ANGL)=258.840 | | E(DIHE)=2846.100 E(IMPR)=64.858 E(VDW )=1921.695 E(ELEC)=-27206.662 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=88.599 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21332.162 grad(E)=0.427 E(BOND)=688.335 E(ANGL)=258.837 | | E(DIHE)=2845.973 E(IMPR)=64.854 E(VDW )=1923.007 E(ELEC)=-27208.743 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=88.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21332.255 grad(E)=0.571 E(BOND)=688.514 E(ANGL)=258.885 | | E(DIHE)=2845.913 E(IMPR)=64.983 E(VDW )=1923.684 E(ELEC)=-27209.806 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=88.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21332.873 grad(E)=0.765 E(BOND)=688.428 E(ANGL)=258.792 | | E(DIHE)=2845.783 E(IMPR)=65.144 E(VDW )=1925.536 E(ELEC)=-27212.055 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=88.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21332.909 grad(E)=0.609 E(BOND)=688.412 E(ANGL)=258.789 | | E(DIHE)=2845.807 E(IMPR)=65.019 E(VDW )=1925.180 E(ELEC)=-27211.628 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=88.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21333.572 grad(E)=0.547 E(BOND)=688.064 E(ANGL)=258.642 | | E(DIHE)=2845.744 E(IMPR)=64.883 E(VDW )=1926.610 E(ELEC)=-27213.012 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=88.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21333.572 grad(E)=0.555 E(BOND)=688.061 E(ANGL)=258.641 | | E(DIHE)=2845.744 E(IMPR)=64.886 E(VDW )=1926.631 E(ELEC)=-27213.031 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=88.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.159 grad(E)=0.555 E(BOND)=687.742 E(ANGL)=258.471 | | E(DIHE)=2845.732 E(IMPR)=64.780 E(VDW )=1927.763 E(ELEC)=-27214.222 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=88.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.162 grad(E)=0.593 E(BOND)=687.727 E(ANGL)=258.465 | | E(DIHE)=2845.731 E(IMPR)=64.797 E(VDW )=1927.845 E(ELEC)=-27214.306 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=88.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.815 grad(E)=0.440 E(BOND)=687.709 E(ANGL)=258.279 | | E(DIHE)=2845.802 E(IMPR)=64.622 E(VDW )=1928.994 E(ELEC)=-27215.938 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=88.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.822 grad(E)=0.488 E(BOND)=687.724 E(ANGL)=258.269 | | E(DIHE)=2845.812 E(IMPR)=64.639 E(VDW )=1929.133 E(ELEC)=-27216.133 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=88.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.455 grad(E)=0.351 E(BOND)=687.863 E(ANGL)=258.094 | | E(DIHE)=2845.905 E(IMPR)=64.665 E(VDW )=1929.946 E(ELEC)=-27217.727 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=88.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.599 grad(E)=0.490 E(BOND)=688.084 E(ANGL)=258.034 | | E(DIHE)=2845.984 E(IMPR)=64.805 E(VDW )=1930.569 E(ELEC)=-27218.930 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=88.908 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21336.160 grad(E)=0.798 E(BOND)=688.012 E(ANGL)=257.715 | | E(DIHE)=2845.914 E(IMPR)=64.975 E(VDW )=1932.076 E(ELEC)=-27220.875 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=89.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21336.207 grad(E)=0.616 E(BOND)=687.988 E(ANGL)=257.760 | | E(DIHE)=2845.927 E(IMPR)=64.840 E(VDW )=1931.746 E(ELEC)=-27220.454 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=89.063 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21336.713 grad(E)=0.593 E(BOND)=687.764 E(ANGL)=257.524 | | E(DIHE)=2845.862 E(IMPR)=64.746 E(VDW )=1932.917 E(ELEC)=-27221.664 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=89.197 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21336.728 grad(E)=0.501 E(BOND)=687.779 E(ANGL)=257.547 | | E(DIHE)=2845.871 E(IMPR)=64.704 E(VDW )=1932.747 E(ELEC)=-27221.491 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=89.177 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.254 grad(E)=0.350 E(BOND)=687.644 E(ANGL)=257.410 | | E(DIHE)=2845.887 E(IMPR)=64.597 E(VDW )=1933.301 E(ELEC)=-27222.274 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=89.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.441 grad(E)=0.489 E(BOND)=687.611 E(ANGL)=257.335 | | E(DIHE)=2845.910 E(IMPR)=64.649 E(VDW )=1933.887 E(ELEC)=-27223.088 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=89.269 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21337.960 grad(E)=0.735 E(BOND)=688.068 E(ANGL)=257.552 | | E(DIHE)=2845.988 E(IMPR)=64.785 E(VDW )=1934.850 E(ELEC)=-27225.417 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=89.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21337.989 grad(E)=0.591 E(BOND)=687.954 E(ANGL)=257.493 | | E(DIHE)=2845.972 E(IMPR)=64.686 E(VDW )=1934.668 E(ELEC)=-27224.982 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=89.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.508 grad(E)=0.493 E(BOND)=688.463 E(ANGL)=257.782 | | E(DIHE)=2846.051 E(IMPR)=64.585 E(VDW )=1935.471 E(ELEC)=-27227.017 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=89.252 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.510 grad(E)=0.468 E(BOND)=688.432 E(ANGL)=257.764 | | E(DIHE)=2846.047 E(IMPR)=64.573 E(VDW )=1935.430 E(ELEC)=-27226.917 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=89.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21339.020 grad(E)=0.338 E(BOND)=688.508 E(ANGL)=257.798 | | E(DIHE)=2846.038 E(IMPR)=64.485 E(VDW )=1935.917 E(ELEC)=-27227.897 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=89.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21339.249 grad(E)=0.485 E(BOND)=688.754 E(ANGL)=257.939 | | E(DIHE)=2846.032 E(IMPR)=64.505 E(VDW )=1936.536 E(ELEC)=-27229.120 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=89.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21339.410 grad(E)=1.060 E(BOND)=688.905 E(ANGL)=257.674 | | E(DIHE)=2845.917 E(IMPR)=65.020 E(VDW )=1937.674 E(ELEC)=-27230.633 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=89.114 | | 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= 168 ------ stepsize= -0.0002 ----------------------- | Etotal =-21339.664 grad(E)=0.558 E(BOND)=688.786 E(ANGL)=257.755 | | E(DIHE)=2845.967 E(IMPR)=64.567 E(VDW )=1937.170 E(ELEC)=-27229.971 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=89.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.205 grad(E)=0.345 E(BOND)=688.898 E(ANGL)=257.464 | | E(DIHE)=2845.941 E(IMPR)=64.505 E(VDW )=1937.759 E(ELEC)=-27230.793 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=89.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21340.261 grad(E)=0.434 E(BOND)=689.003 E(ANGL)=257.373 | | E(DIHE)=2845.931 E(IMPR)=64.558 E(VDW )=1938.020 E(ELEC)=-27231.151 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=89.120 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.763 grad(E)=0.322 E(BOND)=689.140 E(ANGL)=257.376 | | E(DIHE)=2846.016 E(IMPR)=64.463 E(VDW )=1938.454 E(ELEC)=-27232.209 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=89.122 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.866 grad(E)=0.452 E(BOND)=689.312 E(ANGL)=257.427 | | E(DIHE)=2846.081 E(IMPR)=64.504 E(VDW )=1938.763 E(ELEC)=-27232.949 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=89.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21341.282 grad(E)=0.693 E(BOND)=689.315 E(ANGL)=257.838 | | E(DIHE)=2846.077 E(IMPR)=64.593 E(VDW )=1939.496 E(ELEC)=-27234.575 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=89.127 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21341.327 grad(E)=0.518 E(BOND)=689.283 E(ANGL)=257.720 | | E(DIHE)=2846.077 E(IMPR)=64.485 E(VDW )=1939.320 E(ELEC)=-27234.190 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=89.126 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.761 grad(E)=0.505 E(BOND)=688.979 E(ANGL)=257.960 | | E(DIHE)=2846.035 E(IMPR)=64.540 E(VDW )=1939.862 E(ELEC)=-27235.084 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=89.127 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21341.763 grad(E)=0.477 E(BOND)=688.991 E(ANGL)=257.943 | | E(DIHE)=2846.037 E(IMPR)=64.520 E(VDW )=1939.831 E(ELEC)=-27235.034 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=89.127 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21342.200 grad(E)=0.398 E(BOND)=688.568 E(ANGL)=257.831 | | E(DIHE)=2846.072 E(IMPR)=64.563 E(VDW )=1940.248 E(ELEC)=-27235.426 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=89.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21342.216 grad(E)=0.476 E(BOND)=688.492 E(ANGL)=257.819 | | E(DIHE)=2846.080 E(IMPR)=64.619 E(VDW )=1940.344 E(ELEC)=-27235.515 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=89.130 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21342.628 grad(E)=0.469 E(BOND)=688.202 E(ANGL)=257.518 | | E(DIHE)=2846.163 E(IMPR)=64.686 E(VDW )=1940.845 E(ELEC)=-27236.022 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=89.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21342.631 grad(E)=0.428 E(BOND)=688.218 E(ANGL)=257.538 | | E(DIHE)=2846.156 E(IMPR)=64.657 E(VDW )=1940.803 E(ELEC)=-27235.980 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=89.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21343.095 grad(E)=0.314 E(BOND)=688.213 E(ANGL)=257.481 | | E(DIHE)=2846.086 E(IMPR)=64.691 E(VDW )=1941.176 E(ELEC)=-27236.734 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=89.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21343.187 grad(E)=0.436 E(BOND)=688.285 E(ANGL)=257.490 | | E(DIHE)=2846.042 E(IMPR)=64.800 E(VDW )=1941.436 E(ELEC)=-27237.248 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=89.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21343.536 grad(E)=0.716 E(BOND)=688.629 E(ANGL)=257.990 | | E(DIHE)=2845.912 E(IMPR)=64.969 E(VDW )=1941.955 E(ELEC)=-27238.889 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=89.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21343.592 grad(E)=0.507 E(BOND)=688.505 E(ANGL)=257.835 | | E(DIHE)=2845.946 E(IMPR)=64.829 E(VDW )=1941.812 E(ELEC)=-27238.444 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=89.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.029 grad(E)=0.383 E(BOND)=688.706 E(ANGL)=258.259 | | E(DIHE)=2845.915 E(IMPR)=64.585 E(VDW )=1942.157 E(ELEC)=-27239.503 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=89.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21344.032 grad(E)=0.412 E(BOND)=688.732 E(ANGL)=258.301 | | E(DIHE)=2845.913 E(IMPR)=64.582 E(VDW )=1942.187 E(ELEC)=-27239.593 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=89.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.451 grad(E)=0.323 E(BOND)=688.747 E(ANGL)=258.163 | | E(DIHE)=2845.924 E(IMPR)=64.488 E(VDW )=1942.353 E(ELEC)=-27240.017 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=89.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21344.539 grad(E)=0.470 E(BOND)=688.818 E(ANGL)=258.104 | | E(DIHE)=2845.936 E(IMPR)=64.522 E(VDW )=1942.475 E(ELEC)=-27240.319 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=89.092 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21344.815 grad(E)=0.733 E(BOND)=688.930 E(ANGL)=257.812 | | E(DIHE)=2845.818 E(IMPR)=64.794 E(VDW )=1942.709 E(ELEC)=-27240.898 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=89.130 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21344.888 grad(E)=0.482 E(BOND)=688.868 E(ANGL)=257.885 | | E(DIHE)=2845.854 E(IMPR)=64.600 E(VDW )=1942.633 E(ELEC)=-27240.717 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=89.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.315 grad(E)=0.332 E(BOND)=688.944 E(ANGL)=257.761 | | E(DIHE)=2845.720 E(IMPR)=64.655 E(VDW )=1942.768 E(ELEC)=-27241.197 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=89.164 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21345.339 grad(E)=0.405 E(BOND)=688.993 E(ANGL)=257.741 | | E(DIHE)=2845.682 E(IMPR)=64.727 E(VDW )=1942.809 E(ELEC)=-27241.338 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=89.178 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.798 grad(E)=0.293 E(BOND)=689.123 E(ANGL)=257.701 | | E(DIHE)=2845.647 E(IMPR)=64.720 E(VDW )=1942.891 E(ELEC)=-27242.001 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=89.263 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21345.907 grad(E)=0.414 E(BOND)=689.312 E(ANGL)=257.728 | | E(DIHE)=2845.624 E(IMPR)=64.801 E(VDW )=1942.960 E(ELEC)=-27242.513 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=89.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21345.993 grad(E)=0.952 E(BOND)=689.407 E(ANGL)=257.695 | | E(DIHE)=2845.451 E(IMPR)=65.209 E(VDW )=1942.906 E(ELEC)=-27243.177 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=89.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0002 ----------------------- | Etotal =-21346.214 grad(E)=0.481 E(BOND)=689.318 E(ANGL)=257.679 | | E(DIHE)=2845.529 E(IMPR)=64.847 E(VDW )=1942.928 E(ELEC)=-27242.874 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=89.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.595 grad(E)=0.299 E(BOND)=689.207 E(ANGL)=257.641 | | E(DIHE)=2845.419 E(IMPR)=64.796 E(VDW )=1942.808 E(ELEC)=-27243.000 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=89.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21346.618 grad(E)=0.364 E(BOND)=689.201 E(ANGL)=257.646 | | E(DIHE)=2845.385 E(IMPR)=64.826 E(VDW )=1942.772 E(ELEC)=-27243.039 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=89.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.966 grad(E)=0.268 E(BOND)=688.808 E(ANGL)=257.684 | | E(DIHE)=2845.381 E(IMPR)=64.805 E(VDW )=1942.681 E(ELEC)=-27242.899 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=89.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21347.107 grad(E)=0.387 E(BOND)=688.454 E(ANGL)=257.786 | | E(DIHE)=2845.378 E(IMPR)=64.865 E(VDW )=1942.581 E(ELEC)=-27242.734 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.456 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.346 E(NOE)= 5.974 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.960 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.102 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.456 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.346 E(NOE)= 5.974 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.781 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.231 E(NOE)= 2.679 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.305 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.205 E(NOE)= 2.100 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.911 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.960 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.961 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.213 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.646 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.196 E(NOE)= 1.921 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.102 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.210 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.456 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.346 E(NOE)= 5.974 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.594 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.144 E(NOE)= 1.042 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.641 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.121 E(NOE)= 0.728 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.444 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.844 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.144 E(NOE)= 1.039 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.192 E(NOE)= 1.842 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.781 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.231 E(NOE)= 2.679 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.318 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.148 E(NOE)= 1.093 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.802 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.823 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.183 E(NOE)= 1.666 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.257 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.890 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.180 E(NOE)= 1.615 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.652 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.152 E(NOE)= 1.153 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.142 E(NOE)= 1.012 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.669 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.596 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.175 E(NOE)= 1.525 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.364 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.154 E(NOE)= 1.183 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.408 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.168 E(NOE)= 1.411 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.765 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.161 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.812 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.182 E(NOE)= 1.652 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 966 ========== set-i-atoms 49 TRP HB1 set-j-atoms 49 TRP HD1 R= 3.715 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.313 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.173 E(NOE)= 1.494 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.807 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.707 E(NOE)= 24.966 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.305 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.205 E(NOE)= 2.100 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 43 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 43 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 43.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.349665E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.778 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.777978 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.263 1.329 -0.066 1.093 250.000 ( 21 N | 21 CA ) 1.407 1.458 -0.051 0.642 250.000 ( 40 N | 40 CA ) 1.371 1.458 -0.087 1.873 250.000 ( 39 C | 40 N ) 1.273 1.329 -0.056 0.784 250.000 ( 40 C | 41 N ) 1.276 1.329 -0.053 0.703 250.000 ( 95 C | 96 N ) 1.278 1.329 -0.051 0.651 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188323E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 102.525 108.051 -5.526 0.465 50.000 ( 5 HA | 5 CA | 5 C ) 103.190 108.991 -5.801 0.513 50.000 ( 14 N | 14 CA | 14 C ) 104.534 111.140 -6.605 3.323 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.546 109.283 -5.737 0.501 50.000 ( 31 HN | 31 N | 31 CA ) 113.609 119.237 -5.627 0.482 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.345 109.283 -5.938 0.537 50.000 ( 30 C | 31 N | 31 HN ) 125.214 119.249 5.965 0.542 50.000 ( 38 N | 38 CA | 38 HA ) 101.847 108.051 -6.203 0.586 50.000 ( 39 N | 39 CA | 39 C ) 105.814 111.140 -5.326 2.160 250.000 ( 39 HB | 39 CB | 39 OG1 ) 115.310 108.693 6.617 0.667 50.000 ( 40 HN | 40 N | 40 CA ) 113.638 119.237 -5.598 0.477 50.000 ( 40 N | 40 CA | 40 HA ) 102.452 108.051 -5.599 0.478 50.000 ( 40 CA | 40 CB | 40 HB2 ) 101.064 109.283 -8.220 1.029 50.000 ( 40 CA | 40 CB | 40 CG ) 121.608 116.039 5.570 2.362 250.000 ( 40 CB | 40 CG | 40 HG ) 100.661 109.249 -8.588 1.123 50.000 ( 39 C | 40 N | 40 HN ) 124.871 119.249 5.622 0.481 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.360 124.504 -7.144 0.777 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.177 125.880 5.297 0.427 50.000 ( 50 CB | 50 CA | 50 C ) 104.370 110.109 -5.739 2.508 250.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.968 120.002 -5.034 0.386 50.000 ( 65 CB | 65 CG | 65 CD ) 116.521 111.312 5.209 2.066 250.000 ( 65 CE | 65 NZ | 65 HZ1 ) 115.965 109.469 6.496 0.643 50.000 ( 74 N | 74 CA | 74 C ) 103.831 111.140 -7.309 4.068 250.000 ( 74 CA | 74 CB | 74 CG ) 120.647 114.059 6.588 3.305 250.000 ( 74 CB | 74 CG | 74 CD ) 116.798 111.312 5.486 2.292 250.000 ( 97 HN | 97 N | 97 CA ) 113.388 119.237 -5.849 0.521 50.000 ( 98 HA | 98 CA | 98 C ) 115.851 108.991 6.860 0.717 50.000 ( 100 N | 100 CA | 100 HA ) 102.602 108.051 -5.449 0.452 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.857 109.283 -5.426 0.448 50.000 ( 107 N | 107 CA | 107 C ) 105.935 111.140 -5.205 2.063 250.000 ( 111 HA | 111 CA | 111 C ) 114.196 108.991 5.204 0.413 50.000 ( 111 CB | 111 CG | 111 CD ) 116.397 111.312 5.085 1.969 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.097 109.283 -7.187 0.787 50.000 ( 123 CB | 123 CG | 123 HG ) 100.787 109.249 -8.462 1.090 50.000 ( 123 HG | 123 CG | 123 CD1 ) 113.522 108.128 5.394 0.443 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 35 RMS deviation= 1.103 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10308 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 35.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) 172.360 180.000 7.640 1.778 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.201 180.000 -8.799 2.359 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.401 180.000 -6.599 1.326 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.477 180.000 5.523 0.929 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 171.647 180.000 8.353 2.125 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -174.050 180.000 -5.950 1.079 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 170.687 180.000 9.313 2.642 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.570 180.000 5.430 0.898 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.134 180.000 -5.866 1.048 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.523 180.000 7.477 1.703 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.080 180.000 -5.920 1.068 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 172.069 180.000 7.931 1.916 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.249 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24943 (real) X-PLOR> evaluate ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21531.588 grad(E)=2.770 E(BOND)=688.454 E(ANGL)=135.716 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1942.581 E(ELEC)=-27242.734 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3715 ----------------------- | Etotal =791.312 grad(E)=100.633 E(BOND)=9350.532 E(ANGL)=13976.664 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=2421.018 E(ELEC)=-27901.298 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21531.697 grad(E)=2.774 E(BOND)=689.255 E(ANGL)=136.375 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1942.461 E(ELEC)=-27244.184 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21531.882 grad(E)=2.771 E(BOND)=689.083 E(ANGL)=136.129 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1942.292 E(ELEC)=-27243.783 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21532.040 grad(E)=2.778 E(BOND)=688.865 E(ANGL)=135.680 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1941.957 E(ELEC)=-27242.938 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21532.592 grad(E)=2.773 E(BOND)=688.794 E(ANGL)=135.602 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1941.262 E(ELEC)=-27242.646 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21532.918 grad(E)=2.777 E(BOND)=689.018 E(ANGL)=135.547 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1940.297 E(ELEC)=-27242.176 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21532.116 grad(E)=2.901 E(BOND)=691.293 E(ANGL)=139.069 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1939.117 E(ELEC)=-27245.992 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21533.174 grad(E)=2.778 E(BOND)=689.612 E(ANGL)=136.381 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1939.875 E(ELEC)=-27243.437 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21533.448 grad(E)=2.770 E(BOND)=688.551 E(ANGL)=135.836 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1939.384 E(ELEC)=-27241.614 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21533.449 grad(E)=2.770 E(BOND)=688.487 E(ANGL)=135.803 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1939.350 E(ELEC)=-27241.485 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-21533.564 grad(E)=2.770 E(BOND)=688.407 E(ANGL)=135.792 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1939.157 E(ELEC)=-27241.316 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0048 ----------------------- | Etotal =-21534.199 grad(E)=2.781 E(BOND)=687.907 E(ANGL)=135.771 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1937.492 E(ELEC)=-27239.765 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0018 ----------------------- | Etotal =-21534.249 grad(E)=2.791 E(BOND)=687.820 E(ANGL)=135.801 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1936.905 E(ELEC)=-27239.172 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-21534.447 grad(E)=2.811 E(BOND)=688.750 E(ANGL)=136.824 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1934.962 E(ELEC)=-27239.379 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21534.705 grad(E)=2.777 E(BOND)=688.262 E(ANGL)=136.180 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1935.762 E(ELEC)=-27239.305 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21534.936 grad(E)=2.769 E(BOND)=688.054 E(ANGL)=135.838 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1935.303 E(ELEC)=-27238.527 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21534.946 grad(E)=2.770 E(BOND)=688.037 E(ANGL)=135.756 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1935.186 E(ELEC)=-27238.321 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21535.038 grad(E)=2.770 E(BOND)=688.395 E(ANGL)=135.845 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1934.981 E(ELEC)=-27238.655 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0032 ----------------------- | Etotal =-21535.309 grad(E)=2.789 E(BOND)=690.828 E(ANGL)=136.564 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1933.693 E(ELEC)=-27240.791 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21535.828 grad(E)=2.776 E(BOND)=691.679 E(ANGL)=136.039 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1932.145 E(ELEC)=-27240.088 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-21535.946 grad(E)=2.781 E(BOND)=692.424 E(ANGL)=135.768 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1931.014 E(ELEC)=-27239.548 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-21536.285 grad(E)=2.774 E(BOND)=690.370 E(ANGL)=135.161 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1929.439 E(ELEC)=-27235.651 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21536.289 grad(E)=2.773 E(BOND)=690.534 E(ANGL)=135.208 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1929.580 E(ELEC)=-27236.006 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-21536.470 grad(E)=2.771 E(BOND)=688.915 E(ANGL)=135.852 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1929.004 E(ELEC)=-27234.637 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21536.523 grad(E)=2.772 E(BOND)=687.511 E(ANGL)=136.469 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1928.479 E(ELEC)=-27233.379 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0011 ----------------------- | Etotal =-21536.525 grad(E)=2.794 E(BOND)=682.589 E(ANGL)=134.553 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1927.438 E(ELEC)=-27225.501 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0005 ----------------------- | Etotal =-21536.624 grad(E)=2.774 E(BOND)=685.013 E(ANGL)=135.439 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1927.954 E(ELEC)=-27229.427 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21536.808 grad(E)=2.772 E(BOND)=684.991 E(ANGL)=135.535 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1927.528 E(ELEC)=-27229.258 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0017 ----------------------- | Etotal =-21537.166 grad(E)=2.781 E(BOND)=685.189 E(ANGL)=136.020 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1925.733 E(ELEC)=-27228.504 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-21537.809 grad(E)=2.771 E(BOND)=687.535 E(ANGL)=136.352 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1923.693 E(ELEC)=-27229.785 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.831 grad(E)=2.772 E(BOND)=688.148 E(ANGL)=136.443 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1923.249 E(ELEC)=-27230.068 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-21537.545 grad(E)=2.817 E(BOND)=685.160 E(ANGL)=133.439 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1922.347 E(ELEC)=-27222.887 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21537.899 grad(E)=2.771 E(BOND)=687.208 E(ANGL)=135.405 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1922.971 E(ELEC)=-27227.879 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21537.976 grad(E)=2.770 E(BOND)=687.448 E(ANGL)=135.409 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1922.823 E(ELEC)=-27228.051 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-21538.379 grad(E)=2.775 E(BOND)=689.823 E(ANGL)=135.472 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1921.510 E(ELEC)=-27229.580 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-21538.404 grad(E)=2.780 E(BOND)=690.664 E(ANGL)=135.503 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1921.098 E(ELEC)=-27230.065 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-21538.979 grad(E)=2.778 E(BOND)=691.071 E(ANGL)=136.178 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1919.532 E(ELEC)=-27230.156 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21538.985 grad(E)=2.781 E(BOND)=691.151 E(ANGL)=136.267 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1919.363 E(ELEC)=-27230.162 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0010 ----------------------- | Etotal =-21538.456 grad(E)=2.848 E(BOND)=685.299 E(ANGL)=134.560 | | E(DIHE)=2845.378 E(IMPR)=2.454 E(VDW )=1917.341 E(ELEC)=-27220.052 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | 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 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 780667 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 =-23815.287 grad(E)=2.467 E(BOND)=691.151 E(ANGL)=136.267 | | E(DIHE)=569.076 E(IMPR)=2.454 E(VDW )=1919.363 E(ELEC)=-27230.162 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=89.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23824.535 grad(E)=2.129 E(BOND)=686.985 E(ANGL)=136.311 | | E(DIHE)=569.277 E(IMPR)=2.553 E(VDW )=1917.810 E(ELEC)=-27232.433 | | E(HARM)=0.009 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=89.377 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23848.822 grad(E)=2.482 E(BOND)=679.529 E(ANGL)=143.496 | | E(DIHE)=570.570 E(IMPR)=3.337 E(VDW )=1909.508 E(ELEC)=-27245.207 | | E(HARM)=0.390 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=87.347 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23881.233 grad(E)=1.952 E(BOND)=674.420 E(ANGL)=164.297 | | E(DIHE)=570.794 E(IMPR)=5.564 E(VDW )=1899.854 E(ELEC)=-27278.992 | | E(HARM)=1.741 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=78.538 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23881.247 grad(E)=1.908 E(BOND)=674.085 E(ANGL)=163.724 | | E(DIHE)=570.788 E(IMPR)=5.507 E(VDW )=1900.031 E(ELEC)=-27278.313 | | E(HARM)=1.702 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=78.706 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23906.616 grad(E)=1.592 E(BOND)=668.777 E(ANGL)=168.125 | | E(DIHE)=571.413 E(IMPR)=7.939 E(VDW )=1888.455 E(ELEC)=-27290.252 | | E(HARM)=3.098 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=73.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23910.044 grad(E)=2.176 E(BOND)=671.557 E(ANGL)=172.823 | | E(DIHE)=571.811 E(IMPR)=9.537 E(VDW )=1882.763 E(ELEC)=-27296.565 | | E(HARM)=4.130 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=70.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23927.641 grad(E)=2.214 E(BOND)=678.341 E(ANGL)=184.501 | | E(DIHE)=572.607 E(IMPR)=14.968 E(VDW )=1862.666 E(ELEC)=-27320.714 | | E(HARM)=7.980 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=67.297 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-23930.740 grad(E)=1.528 E(BOND)=671.141 E(ANGL)=179.682 | | E(DIHE)=572.357 E(IMPR)=13.281 E(VDW )=1867.970 E(ELEC)=-27313.999 | | E(HARM)=6.706 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=68.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23944.458 grad(E)=1.211 E(BOND)=670.709 E(ANGL)=177.624 | | E(DIHE)=572.398 E(IMPR)=15.074 E(VDW )=1862.041 E(ELEC)=-27320.944 | | E(HARM)=7.976 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=68.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23946.142 grad(E)=1.592 E(BOND)=673.123 E(ANGL)=177.803 | | E(DIHE)=572.433 E(IMPR)=16.034 E(VDW )=1859.302 E(ELEC)=-27324.329 | | E(HARM)=8.705 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=67.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23956.696 grad(E)=1.697 E(BOND)=675.897 E(ANGL)=178.999 | | E(DIHE)=573.204 E(IMPR)=19.127 E(VDW )=1853.683 E(ELEC)=-27339.061 | | E(HARM)=11.293 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=67.242 | | E(COUP)=0.000 E(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 =-23957.791 grad(E)=1.251 E(BOND)=673.055 E(ANGL)=177.797 | | E(DIHE)=573.011 E(IMPR)=18.351 E(VDW )=1854.912 E(ELEC)=-27335.585 | | E(HARM)=10.607 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=67.397 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23967.634 grad(E)=0.962 E(BOND)=670.531 E(ANGL)=178.585 | | E(DIHE)=573.132 E(IMPR)=19.729 E(VDW )=1854.361 E(ELEC)=-27344.880 | | E(HARM)=12.014 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23969.248 grad(E)=1.338 E(BOND)=671.719 E(ANGL)=180.084 | | E(DIHE)=573.222 E(IMPR)=20.621 E(VDW )=1854.163 E(ELEC)=-27350.517 | | E(HARM)=12.985 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=66.179 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23977.998 grad(E)=1.463 E(BOND)=666.617 E(ANGL)=180.444 | | E(DIHE)=573.542 E(IMPR)=22.963 E(VDW )=1855.071 E(ELEC)=-27361.064 | | E(HARM)=15.998 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=65.522 | | E(COUP)=0.000 E(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 =-23978.531 grad(E)=1.158 E(BOND)=666.139 E(ANGL)=179.915 | | E(DIHE)=573.473 E(IMPR)=22.488 E(VDW )=1854.828 E(ELEC)=-27359.027 | | E(HARM)=15.358 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=65.633 | | E(COUP)=0.000 E(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 =-23987.283 grad(E)=0.912 E(BOND)=664.546 E(ANGL)=179.574 | | E(DIHE)=573.604 E(IMPR)=23.839 E(VDW )=1854.996 E(ELEC)=-27368.248 | | E(HARM)=17.440 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=64.708 | | E(COUP)=0.000 E(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 =-23987.920 grad(E)=1.139 E(BOND)=665.304 E(ANGL)=180.020 | | E(DIHE)=573.656 E(IMPR)=24.337 E(VDW )=1855.130 E(ELEC)=-27371.439 | | E(HARM)=18.235 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=64.407 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23994.439 grad(E)=1.487 E(BOND)=667.163 E(ANGL)=182.404 | | E(DIHE)=573.988 E(IMPR)=26.462 E(VDW )=1851.773 E(ELEC)=-27384.115 | | E(HARM)=21.890 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=63.353 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-23995.106 grad(E)=1.105 E(BOND)=665.248 E(ANGL)=181.424 | | E(DIHE)=573.903 E(IMPR)=25.945 E(VDW )=1852.506 E(ELEC)=-27381.158 | | E(HARM)=20.980 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=63.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24003.045 grad(E)=0.885 E(BOND)=664.807 E(ANGL)=185.601 | | E(DIHE)=574.120 E(IMPR)=27.319 E(VDW )=1848.203 E(ELEC)=-27392.753 | | E(HARM)=23.869 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=63.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24003.354 grad(E)=1.060 E(BOND)=665.590 E(ANGL)=186.986 | | E(DIHE)=574.176 E(IMPR)=27.668 E(VDW )=1847.223 E(ELEC)=-27395.530 | | E(HARM)=24.618 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=63.347 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24010.541 grad(E)=1.136 E(BOND)=665.133 E(ANGL)=190.098 | | E(DIHE)=574.625 E(IMPR)=28.682 E(VDW )=1840.844 E(ELEC)=-27404.288 | | E(HARM)=28.015 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=63.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24010.553 grad(E)=1.092 E(BOND)=664.971 E(ANGL)=189.909 | | E(DIHE)=574.607 E(IMPR)=28.639 E(VDW )=1841.084 E(ELEC)=-27403.944 | | E(HARM)=27.872 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=63.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24016.490 grad(E)=1.121 E(BOND)=664.551 E(ANGL)=193.117 | | E(DIHE)=575.361 E(IMPR)=29.778 E(VDW )=1835.614 E(ELEC)=-27412.957 | | E(HARM)=31.577 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=64.050 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24016.693 grad(E)=0.936 E(BOND)=663.932 E(ANGL)=192.394 | | E(DIHE)=575.242 E(IMPR)=29.593 E(VDW )=1836.419 E(ELEC)=-27411.577 | | E(HARM)=30.975 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=64.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24021.814 grad(E)=0.760 E(BOND)=662.365 E(ANGL)=196.069 | | E(DIHE)=575.745 E(IMPR)=30.372 E(VDW )=1834.118 E(ELEC)=-27419.176 | | E(HARM)=33.496 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=63.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24021.928 grad(E)=0.873 E(BOND)=662.577 E(ANGL)=196.858 | | E(DIHE)=575.835 E(IMPR)=30.514 E(VDW )=1833.741 E(ELEC)=-27420.487 | | E(HARM)=33.954 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=63.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24025.837 grad(E)=0.952 E(BOND)=660.698 E(ANGL)=198.760 | | E(DIHE)=576.428 E(IMPR)=31.260 E(VDW )=1832.407 E(ELEC)=-27426.302 | | E(HARM)=36.513 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=62.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24025.927 grad(E)=0.821 E(BOND)=660.539 E(ANGL)=198.395 | | E(DIHE)=576.349 E(IMPR)=31.158 E(VDW )=1832.568 E(ELEC)=-27425.546 | | E(HARM)=36.166 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=62.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24029.858 grad(E)=0.693 E(BOND)=660.379 E(ANGL)=198.510 | | E(DIHE)=576.828 E(IMPR)=31.560 E(VDW )=1831.834 E(ELEC)=-27430.972 | | E(HARM)=38.050 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=61.982 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24029.910 grad(E)=0.771 E(BOND)=660.598 E(ANGL)=198.626 | | E(DIHE)=576.891 E(IMPR)=31.616 E(VDW )=1831.751 E(ELEC)=-27431.663 | | E(HARM)=38.302 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=61.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24033.400 grad(E)=0.812 E(BOND)=661.552 E(ANGL)=198.449 | | E(DIHE)=577.302 E(IMPR)=32.165 E(VDW )=1830.990 E(ELEC)=-27437.411 | | E(HARM)=40.189 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=61.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24033.400 grad(E)=0.808 E(BOND)=661.536 E(ANGL)=198.446 | | E(DIHE)=577.299 E(IMPR)=32.162 E(VDW )=1830.994 E(ELEC)=-27437.379 | | E(HARM)=40.178 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=61.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24036.900 grad(E)=0.723 E(BOND)=660.246 E(ANGL)=200.126 | | E(DIHE)=577.677 E(IMPR)=33.033 E(VDW )=1829.761 E(ELEC)=-27443.595 | | E(HARM)=42.322 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=61.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24036.900 grad(E)=0.724 E(BOND)=660.247 E(ANGL)=200.129 | | E(DIHE)=577.678 E(IMPR)=33.034 E(VDW )=1829.759 E(ELEC)=-27443.602 | | E(HARM)=42.325 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=61.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24039.968 grad(E)=0.683 E(BOND)=660.140 E(ANGL)=201.668 | | E(DIHE)=578.029 E(IMPR)=33.660 E(VDW )=1828.476 E(ELEC)=-27449.057 | | E(HARM)=43.989 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=61.120 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24039.992 grad(E)=0.743 E(BOND)=660.309 E(ANGL)=201.863 | | E(DIHE)=578.064 E(IMPR)=33.723 E(VDW )=1828.360 E(ELEC)=-27449.580 | | E(HARM)=44.156 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=61.107 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24043.053 grad(E)=0.701 E(BOND)=659.511 E(ANGL)=201.464 | | E(DIHE)=578.469 E(IMPR)=34.285 E(VDW )=1826.473 E(ELEC)=-27452.327 | | E(HARM)=45.872 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=61.095 | | E(COUP)=0.000 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24088.925 grad(E)=0.732 E(BOND)=659.511 E(ANGL)=201.464 | | E(DIHE)=578.469 E(IMPR)=34.285 E(VDW )=1826.473 E(ELEC)=-27452.327 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=61.095 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-24084.697 grad(E)=1.963 E(BOND)=665.532 E(ANGL)=204.445 | | E(DIHE)=578.317 E(IMPR)=34.903 E(VDW )=1825.110 E(ELEC)=-27457.070 | | E(HARM)=0.081 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=61.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24090.612 grad(E)=0.553 E(BOND)=659.460 E(ANGL)=202.040 | | E(DIHE)=578.412 E(IMPR)=34.485 E(VDW )=1825.994 E(ELEC)=-27453.935 | | E(HARM)=0.009 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=61.097 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24092.021 grad(E)=0.395 E(BOND)=659.266 E(ANGL)=202.008 | | E(DIHE)=578.475 E(IMPR)=34.825 E(VDW )=1825.539 E(ELEC)=-27455.031 | | E(HARM)=0.028 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=60.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24092.422 grad(E)=0.545 E(BOND)=659.565 E(ANGL)=202.162 | | E(DIHE)=578.532 E(IMPR)=35.129 E(VDW )=1825.151 E(ELEC)=-27455.997 | | E(HARM)=0.057 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=60.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24094.653 grad(E)=0.513 E(BOND)=659.275 E(ANGL)=203.359 | | E(DIHE)=578.711 E(IMPR)=36.022 E(VDW )=1823.944 E(ELEC)=-27458.580 | | E(HARM)=0.166 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=60.674 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24094.801 grad(E)=0.654 E(BOND)=659.517 E(ANGL)=203.894 | | E(DIHE)=578.772 E(IMPR)=36.325 E(VDW )=1823.561 E(ELEC)=-27459.434 | | E(HARM)=0.219 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-24097.510 grad(E)=0.613 E(BOND)=658.981 E(ANGL)=207.626 | | E(DIHE)=579.061 E(IMPR)=37.769 E(VDW )=1821.080 E(ELEC)=-27465.315 | | E(HARM)=0.530 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=60.721 | | E(COUP)=0.000 E(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 =-24097.564 grad(E)=0.703 E(BOND)=659.101 E(ANGL)=208.323 | | E(DIHE)=579.110 E(IMPR)=38.009 E(VDW )=1820.692 E(ELEC)=-27466.270 | | E(HARM)=0.597 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=60.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24100.761 grad(E)=0.570 E(BOND)=658.426 E(ANGL)=212.305 | | E(DIHE)=579.449 E(IMPR)=39.816 E(VDW )=1817.809 E(ELEC)=-27472.791 | | E(HARM)=1.201 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=61.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24100.842 grad(E)=0.662 E(BOND)=658.563 E(ANGL)=213.167 | | E(DIHE)=579.514 E(IMPR)=40.164 E(VDW )=1817.293 E(ELEC)=-27474.010 | | E(HARM)=1.344 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=61.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24103.304 grad(E)=0.807 E(BOND)=659.959 E(ANGL)=215.927 | | E(DIHE)=579.909 E(IMPR)=42.012 E(VDW )=1814.867 E(ELEC)=-27481.931 | | E(HARM)=2.289 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=61.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24103.361 grad(E)=0.698 E(BOND)=659.543 E(ANGL)=215.492 | | E(DIHE)=579.856 E(IMPR)=41.765 E(VDW )=1815.173 E(ELEC)=-27480.892 | | E(HARM)=2.148 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=61.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24106.260 grad(E)=0.587 E(BOND)=660.226 E(ANGL)=217.202 | | E(DIHE)=580.201 E(IMPR)=43.158 E(VDW )=1813.564 E(ELEC)=-27487.183 | | E(HARM)=3.153 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=61.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24106.338 grad(E)=0.672 E(BOND)=660.602 E(ANGL)=217.636 | | E(DIHE)=580.269 E(IMPR)=43.429 E(VDW )=1813.275 E(ELEC)=-27488.378 | | E(HARM)=3.372 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=61.449 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-24109.166 grad(E)=0.697 E(BOND)=660.279 E(ANGL)=218.679 | | E(DIHE)=580.688 E(IMPR)=44.691 E(VDW )=1812.913 E(ELEC)=-27494.246 | | E(HARM)=4.731 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=61.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24109.166 grad(E)=0.697 E(BOND)=660.277 E(ANGL)=218.677 | | E(DIHE)=580.688 E(IMPR)=44.690 E(VDW )=1812.913 E(ELEC)=-27494.240 | | E(HARM)=4.729 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=61.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24112.015 grad(E)=0.667 E(BOND)=660.520 E(ANGL)=219.430 | | E(DIHE)=581.292 E(IMPR)=45.755 E(VDW )=1812.973 E(ELEC)=-27500.663 | | E(HARM)=6.305 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=60.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24112.016 grad(E)=0.678 E(BOND)=660.553 E(ANGL)=219.453 | | E(DIHE)=581.302 E(IMPR)=45.774 E(VDW )=1812.975 E(ELEC)=-27500.773 | | E(HARM)=6.335 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=60.325 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24115.030 grad(E)=0.641 E(BOND)=659.192 E(ANGL)=219.647 | | E(DIHE)=581.925 E(IMPR)=46.464 E(VDW )=1813.142 E(ELEC)=-27504.958 | | E(HARM)=8.039 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=59.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24115.078 grad(E)=0.723 E(BOND)=659.220 E(ANGL)=219.761 | | E(DIHE)=582.015 E(IMPR)=46.567 E(VDW )=1813.177 E(ELEC)=-27505.555 | | E(HARM)=8.303 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=59.463 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-24118.115 grad(E)=0.676 E(BOND)=658.227 E(ANGL)=221.179 | | E(DIHE)=582.614 E(IMPR)=47.187 E(VDW )=1812.635 E(ELEC)=-27511.659 | | E(HARM)=10.538 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=59.157 | | E(COUP)=0.000 E(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 =-24118.115 grad(E)=0.666 E(BOND)=658.214 E(ANGL)=221.144 | | E(DIHE)=582.604 E(IMPR)=47.177 E(VDW )=1812.643 E(ELEC)=-27511.561 | | E(HARM)=10.500 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=59.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24120.499 grad(E)=0.692 E(BOND)=658.973 E(ANGL)=222.243 | | E(DIHE)=583.152 E(IMPR)=47.581 E(VDW )=1810.698 E(ELEC)=-27516.676 | | E(HARM)=12.504 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=59.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24120.511 grad(E)=0.649 E(BOND)=658.828 E(ANGL)=222.136 | | E(DIHE)=583.116 E(IMPR)=47.552 E(VDW )=1810.820 E(ELEC)=-27516.343 | | E(HARM)=12.367 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=59.235 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24122.887 grad(E)=0.559 E(BOND)=659.172 E(ANGL)=222.553 | | E(DIHE)=583.550 E(IMPR)=47.786 E(VDW )=1808.418 E(ELEC)=-27519.964 | | E(HARM)=14.219 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=59.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24122.891 grad(E)=0.582 E(BOND)=659.237 E(ANGL)=222.593 | | E(DIHE)=583.569 E(IMPR)=47.797 E(VDW )=1808.318 E(ELEC)=-27520.120 | | E(HARM)=14.303 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=59.564 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24124.288 grad(E)=0.645 E(BOND)=659.530 E(ANGL)=223.637 | | E(DIHE)=583.902 E(IMPR)=48.011 E(VDW )=1806.093 E(ELEC)=-27523.213 | | E(HARM)=15.882 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=59.941 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24124.397 grad(E)=0.496 E(BOND)=659.235 E(ANGL)=223.338 | | E(DIHE)=583.830 E(IMPR)=47.962 E(VDW )=1806.554 E(ELEC)=-27522.558 | | E(HARM)=15.536 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=59.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24125.629 grad(E)=0.406 E(BOND)=658.670 E(ANGL)=224.065 | | E(DIHE)=583.953 E(IMPR)=48.029 E(VDW )=1805.305 E(ELEC)=-27523.820 | | E(HARM)=16.375 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=59.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24125.654 grad(E)=0.461 E(BOND)=658.685 E(ANGL)=224.223 | | E(DIHE)=583.973 E(IMPR)=48.042 E(VDW )=1805.108 E(ELEC)=-27524.024 | | E(HARM)=16.515 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=59.928 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24126.872 grad(E)=0.382 E(BOND)=658.216 E(ANGL)=225.264 | | E(DIHE)=584.171 E(IMPR)=48.147 E(VDW )=1804.213 E(ELEC)=-27525.768 | | E(HARM)=17.302 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=59.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24126.888 grad(E)=0.425 E(BOND)=658.244 E(ANGL)=225.425 | | E(DIHE)=584.197 E(IMPR)=48.162 E(VDW )=1804.105 E(ELEC)=-27525.986 | | E(HARM)=17.404 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=59.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24127.936 grad(E)=0.423 E(BOND)=657.682 E(ANGL)=226.455 | | E(DIHE)=584.371 E(IMPR)=48.339 E(VDW )=1803.762 E(ELEC)=-27528.017 | | E(HARM)=18.071 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24127.936 grad(E)=0.425 E(BOND)=657.682 E(ANGL)=226.459 | | E(DIHE)=584.372 E(IMPR)=48.339 E(VDW )=1803.760 E(ELEC)=-27528.024 | | E(HARM)=18.073 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24128.900 grad(E)=0.447 E(BOND)=656.789 E(ANGL)=226.528 | | E(DIHE)=584.567 E(IMPR)=48.578 E(VDW )=1803.609 E(ELEC)=-27529.362 | | E(HARM)=18.672 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=59.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24128.906 grad(E)=0.415 E(BOND)=656.816 E(ANGL)=226.507 | | E(DIHE)=584.553 E(IMPR)=48.560 E(VDW )=1803.618 E(ELEC)=-27529.266 | | E(HARM)=18.627 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=59.823 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-24129.879 grad(E)=0.405 E(BOND)=657.745 E(ANGL)=225.911 | | E(DIHE)=584.821 E(IMPR)=48.853 E(VDW )=1803.271 E(ELEC)=-27531.392 | | E(HARM)=19.103 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=60.097 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24129.881 grad(E)=0.427 E(BOND)=657.822 E(ANGL)=225.890 | | E(DIHE)=584.837 E(IMPR)=48.870 E(VDW )=1803.253 E(ELEC)=-27531.510 | | E(HARM)=19.131 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=60.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24130.761 grad(E)=0.395 E(BOND)=659.063 E(ANGL)=224.491 | | E(DIHE)=585.070 E(IMPR)=49.219 E(VDW )=1802.848 E(ELEC)=-27533.240 | | E(HARM)=19.598 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=60.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26882 1.60824 36.47569 velocity [A/ps] : -0.01239 -0.01529 -0.01873 ang. mom. [amu A/ps] : 19756.45000 53016.72469 28953.13104 kin. ener. [Kcal/mol] : 0.25814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26882 1.60824 36.47569 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)=-22403.597 E(kin)=1746.762 temperature=100.104 | | Etotal =-24150.359 grad(E)=0.421 E(BOND)=659.063 E(ANGL)=224.491 | | E(DIHE)=585.070 E(IMPR)=49.219 E(VDW )=1802.848 E(ELEC)=-27533.240 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=60.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20341.598 E(kin)=1418.489 temperature=81.291 | | Etotal =-21760.087 grad(E)=16.778 E(BOND)=1287.494 E(ANGL)=681.088 | | E(DIHE)=594.483 E(IMPR)=74.900 E(VDW )=1817.760 E(ELEC)=-26721.553 | | E(HARM)=438.419 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=64.107 | | 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)=-21207.801 E(kin)=1407.761 temperature=80.676 | | Etotal =-22615.562 grad(E)=13.013 E(BOND)=1004.725 E(ANGL)=529.203 | | E(DIHE)=588.410 E(IMPR)=63.862 E(VDW )=1861.000 E(ELEC)=-27091.851 | | E(HARM)=360.594 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=64.238 | | 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)=656.862 E(kin)=178.548 temperature=10.232 | | Etotal =576.003 grad(E)=2.584 E(BOND)=109.340 E(ANGL)=109.942 | | E(DIHE)=3.051 E(IMPR)=6.708 E(VDW )=46.316 E(ELEC)=300.536 | | E(HARM)=147.330 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.017 | | 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 780828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20651.646 E(kin)=1787.811 temperature=102.456 | | Etotal =-22439.458 grad(E)=15.541 E(BOND)=994.533 E(ANGL)=632.166 | | E(DIHE)=611.535 E(IMPR)=71.856 E(VDW )=1879.035 E(ELEC)=-27092.239 | | E(HARM)=393.395 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=63.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20422.285 E(kin)=1810.481 temperature=103.755 | | Etotal =-22232.765 grad(E)=14.836 E(BOND)=1069.692 E(ANGL)=622.646 | | E(DIHE)=604.255 E(IMPR)=80.112 E(VDW )=1839.403 E(ELEC)=-26948.346 | | E(HARM)=428.023 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=65.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.123 E(kin)=154.190 temperature=8.836 | | Etotal =218.560 grad(E)=1.930 E(BOND)=99.765 E(ANGL)=82.051 | | E(DIHE)=4.731 E(IMPR)=4.215 E(VDW )=24.252 E(ELEC)=139.191 | | E(HARM)=22.869 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20815.043 E(kin)=1609.121 temperature=92.216 | | Etotal =-22424.164 grad(E)=13.925 E(BOND)=1037.209 E(ANGL)=575.924 | | E(DIHE)=596.332 E(IMPR)=71.987 E(VDW )=1850.201 E(ELEC)=-27020.099 | | E(HARM)=394.309 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=65.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=616.632 E(kin)=261.482 temperature=14.985 | | Etotal =475.823 grad(E)=2.456 E(BOND)=109.587 E(ANGL)=107.669 | | E(DIHE)=8.866 E(IMPR)=9.869 E(VDW )=38.513 E(ELEC)=244.942 | | E(HARM)=110.685 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20564.323 E(kin)=1780.380 temperature=102.030 | | Etotal =-22344.703 grad(E)=13.971 E(BOND)=1040.888 E(ANGL)=558.334 | | E(DIHE)=615.583 E(IMPR)=67.490 E(VDW )=1850.989 E(ELEC)=-26960.513 | | E(HARM)=410.789 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=64.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20610.214 E(kin)=1730.254 temperature=99.158 | | Etotal =-22340.468 grad(E)=14.423 E(BOND)=1063.075 E(ANGL)=593.519 | | E(DIHE)=615.049 E(IMPR)=67.877 E(VDW )=1887.347 E(ELEC)=-27039.003 | | E(HARM)=402.233 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=63.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.496 E(kin)=110.094 temperature=6.309 | | Etotal =111.183 grad(E)=1.459 E(BOND)=84.651 E(ANGL)=52.567 | | E(DIHE)=2.220 E(IMPR)=1.227 E(VDW )=18.991 E(ELEC)=34.439 | | E(HARM)=9.726 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.328 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20746.767 E(kin)=1649.498 temperature=94.530 | | Etotal =-22396.265 grad(E)=14.091 E(BOND)=1045.831 E(ANGL)=581.789 | | E(DIHE)=602.571 E(IMPR)=70.617 E(VDW )=1862.583 E(ELEC)=-27026.400 | | E(HARM)=396.950 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=64.558 | | E(COUP)=0.000 E(CARB)=0.000 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)=513.160 E(kin)=229.963 temperature=13.179 | | Etotal =395.747 grad(E)=2.188 E(BOND)=102.682 E(ANGL)=93.372 | | E(DIHE)=11.485 E(IMPR)=8.318 E(VDW )=37.625 E(ELEC)=201.177 | | E(HARM)=90.626 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20658.623 E(kin)=1729.986 temperature=99.142 | | Etotal =-22388.609 grad(E)=14.232 E(BOND)=1015.216 E(ANGL)=564.471 | | E(DIHE)=601.804 E(IMPR)=67.428 E(VDW )=1860.314 E(ELEC)=-26971.108 | | E(HARM)=401.948 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=66.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20614.849 E(kin)=1761.660 temperature=100.957 | | Etotal =-22376.509 grad(E)=14.415 E(BOND)=1036.483 E(ANGL)=583.365 | | E(DIHE)=611.619 E(IMPR)=68.662 E(VDW )=1852.184 E(ELEC)=-27001.210 | | E(HARM)=403.212 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=63.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.207 E(kin)=72.833 temperature=4.174 | | Etotal =71.093 grad(E)=0.786 E(BOND)=64.827 E(ANGL)=30.896 | | E(DIHE)=4.560 E(IMPR)=0.916 E(VDW )=4.908 E(ELEC)=38.397 | | E(HARM)=9.354 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=1.857 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20713.787 E(kin)=1677.539 temperature=96.137 | | Etotal =-22391.326 grad(E)=14.172 E(BOND)=1043.494 E(ANGL)=582.183 | | E(DIHE)=604.833 E(IMPR)=70.128 E(VDW )=1859.983 E(ELEC)=-27020.102 | | E(HARM)=398.515 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=64.350 | | 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 200 steps ----------------------- | E(kin)+E(total)=448.257 E(kin)=208.200 temperature=11.932 | | Etotal =344.671 grad(E)=1.940 E(BOND)=94.735 E(ANGL)=82.328 | | E(DIHE)=10.930 E(IMPR)=7.267 E(VDW )=32.986 E(ELEC)=175.618 | | E(HARM)=78.670 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=2.918 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26748 1.60946 36.47807 velocity [A/ps] : 0.00518 -0.00910 0.01144 ang. mom. [amu A/ps] : -83668.49402 -5999.57204 68479.76856 kin. ener. [Kcal/mol] : 0.08414 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26748 1.60946 36.47807 velocity [A/ps] : -0.02299 -0.01948 -0.03190 ang. mom. [amu A/ps] : 225097.26855 309492.19678 -60192.90063 kin. ener. [Kcal/mol] : 0.67354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26748 1.60946 36.47807 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)=-19271.486 E(kin)=3519.071 temperature=201.671 | | Etotal =-22790.557 grad(E)=13.866 E(BOND)=1015.216 E(ANGL)=564.471 | | E(DIHE)=601.804 E(IMPR)=67.428 E(VDW )=1860.314 E(ELEC)=-26971.108 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=66.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16735.007 E(kin)=3221.457 temperature=184.616 | | Etotal =-19956.464 grad(E)=22.547 E(BOND)=1749.969 E(ANGL)=1032.532 | | E(DIHE)=619.855 E(IMPR)=86.015 E(VDW )=1828.821 E(ELEC)=-26187.907 | | E(HARM)=823.360 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=78.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17770.832 E(kin)=3070.660 temperature=175.974 | | Etotal =-20841.492 grad(E)=20.195 E(BOND)=1483.474 E(ANGL)=899.502 | | E(DIHE)=608.447 E(IMPR)=76.600 E(VDW )=1877.147 E(ELEC)=-26558.660 | | E(HARM)=691.191 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=73.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=834.108 E(kin)=217.663 temperature=12.474 | | Etotal =716.522 grad(E)=1.789 E(BOND)=127.991 E(ANGL)=111.543 | | E(DIHE)=4.736 E(IMPR)=5.465 E(VDW )=71.246 E(ELEC)=325.680 | | E(HARM)=270.994 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.260 | | 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 780423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16984.402 E(kin)=3536.817 temperature=202.688 | | Etotal =-20521.219 grad(E)=22.194 E(BOND)=1563.394 E(ANGL)=1031.884 | | E(DIHE)=631.764 E(IMPR)=85.505 E(VDW )=1965.408 E(ELEC)=-26627.688 | | E(HARM)=746.610 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=70.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16792.999 E(kin)=3541.403 temperature=202.951 | | Etotal =-20334.402 grad(E)=21.794 E(BOND)=1614.879 E(ANGL)=1012.476 | | E(DIHE)=625.980 E(IMPR)=88.795 E(VDW )=1886.999 E(ELEC)=-26422.412 | | E(HARM)=781.976 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=68.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.842 E(kin)=125.258 temperature=7.178 | | Etotal =181.197 grad(E)=1.075 E(BOND)=95.909 E(ANGL)=70.111 | | E(DIHE)=3.680 E(IMPR)=1.463 E(VDW )=54.833 E(ELEC)=154.985 | | E(HARM)=31.693 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=5.419 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17281.915 E(kin)=3306.031 temperature=189.463 | | Etotal =-20587.947 grad(E)=20.994 E(BOND)=1549.176 E(ANGL)=955.989 | | E(DIHE)=617.214 E(IMPR)=82.697 E(VDW )=1882.073 E(ELEC)=-26490.536 | | E(HARM)=736.584 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=71.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=770.617 E(kin)=294.845 temperature=16.897 | | Etotal =580.864 grad(E)=1.679 E(BOND)=130.793 E(ANGL)=108.947 | | E(DIHE)=9.738 E(IMPR)=7.293 E(VDW )=63.762 E(ELEC)=263.979 | | E(HARM)=198.195 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=5.224 | | 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 781127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16891.303 E(kin)=3416.724 temperature=195.806 | | Etotal =-20308.028 grad(E)=21.918 E(BOND)=1634.360 E(ANGL)=1011.656 | | E(DIHE)=626.121 E(IMPR)=83.875 E(VDW )=1838.451 E(ELEC)=-26366.859 | | E(HARM)=790.502 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=65.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16953.597 E(kin)=3470.630 temperature=198.895 | | Etotal =-20424.226 grad(E)=21.535 E(BOND)=1597.426 E(ANGL)=1006.496 | | E(DIHE)=631.435 E(IMPR)=83.653 E(VDW )=1912.624 E(ELEC)=-26509.504 | | E(HARM)=776.948 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=68.159 | | 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)=38.882 E(kin)=99.545 temperature=5.705 | | Etotal =105.913 grad(E)=0.934 E(BOND)=91.042 E(ANGL)=57.126 | | E(DIHE)=2.858 E(IMPR)=1.831 E(VDW )=26.416 E(ELEC)=69.631 | | E(HARM)=14.590 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=3.171 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17172.476 E(kin)=3360.897 temperature=192.607 | | Etotal =-20533.373 grad(E)=21.174 E(BOND)=1565.260 E(ANGL)=972.825 | | E(DIHE)=621.954 E(IMPR)=83.016 E(VDW )=1892.257 E(ELEC)=-26496.859 | | E(HARM)=750.039 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=70.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=648.351 E(kin)=259.382 temperature=14.865 | | Etotal =484.387 grad(E)=1.495 E(BOND)=121.181 E(ANGL)=97.814 | | E(DIHE)=10.530 E(IMPR)=6.064 E(VDW )=56.128 E(ELEC)=219.437 | | E(HARM)=163.158 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17043.419 E(kin)=3743.309 temperature=214.522 | | Etotal =-20786.729 grad(E)=19.918 E(BOND)=1462.496 E(ANGL)=918.241 | | E(DIHE)=621.828 E(IMPR)=80.280 E(VDW )=1929.473 E(ELEC)=-26607.044 | | E(HARM)=725.362 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=72.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16909.090 E(kin)=3523.350 temperature=201.917 | | Etotal =-20432.439 grad(E)=21.576 E(BOND)=1590.346 E(ANGL)=998.228 | | E(DIHE)=625.331 E(IMPR)=82.274 E(VDW )=1894.193 E(ELEC)=-26482.189 | | E(HARM)=778.212 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=73.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.588 E(kin)=92.653 temperature=5.310 | | Etotal =120.036 grad(E)=0.843 E(BOND)=81.024 E(ANGL)=46.233 | | E(DIHE)=3.127 E(IMPR)=2.140 E(VDW )=38.947 E(ELEC)=108.818 | | E(HARM)=19.676 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17106.629 E(kin)=3401.510 temperature=194.934 | | Etotal =-20508.140 grad(E)=21.275 E(BOND)=1571.531 E(ANGL)=979.176 | | E(DIHE)=622.798 E(IMPR)=82.830 E(VDW )=1892.741 E(ELEC)=-26493.191 | | E(HARM)=757.082 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=70.922 | | E(COUP)=0.000 E(CARB)=0.000 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)=573.512 E(kin)=239.904 temperature=13.748 | | Etotal =426.011 grad(E)=1.372 E(BOND)=113.017 E(ANGL)=88.494 | | E(DIHE)=9.368 E(IMPR)=5.370 E(VDW )=52.371 E(ELEC)=197.775 | | E(HARM)=142.166 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26747 1.60775 36.47820 velocity [A/ps] : -0.00515 -0.01281 -0.00660 ang. mom. [amu A/ps] :-113020.36422 89343.73222 -32059.00554 kin. ener. [Kcal/mol] : 0.08193 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26747 1.60775 36.47820 velocity [A/ps] : 0.04835 -0.04378 0.03824 ang. mom. [amu A/ps] : 95228.12355 60548.61936-114682.28451 kin. ener. [Kcal/mol] : 1.99985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26747 1.60775 36.47820 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)=-16267.160 E(kin)=5244.931 temperature=300.577 | | Etotal =-21512.091 grad(E)=19.479 E(BOND)=1462.496 E(ANGL)=918.241 | | E(DIHE)=621.828 E(IMPR)=80.280 E(VDW )=1929.473 E(ELEC)=-26607.044 | | E(HARM)=0.000 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=72.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13023.756 E(kin)=4957.842 temperature=284.125 | | Etotal =-17981.597 grad(E)=27.886 E(BOND)=2313.326 E(ANGL)=1466.917 | | E(DIHE)=631.757 E(IMPR)=110.590 E(VDW )=1798.786 E(ELEC)=-25616.791 | | E(HARM)=1232.275 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=71.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14374.966 E(kin)=4700.411 temperature=269.372 | | Etotal =-19075.377 grad(E)=25.320 E(BOND)=1974.708 E(ANGL)=1281.459 | | E(DIHE)=625.036 E(IMPR)=89.766 E(VDW )=1893.201 E(ELEC)=-26027.556 | | E(HARM)=1001.669 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=75.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1068.422 E(kin)=262.299 temperature=15.032 | | Etotal =927.726 grad(E)=1.768 E(BOND)=156.063 E(ANGL)=136.735 | | E(DIHE)=2.478 E(IMPR)=10.811 E(VDW )=112.937 E(ELEC)=391.424 | | E(HARM)=406.671 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=6.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13259.807 E(kin)=5298.197 temperature=303.630 | | Etotal =-18558.004 grad(E)=27.711 E(BOND)=2180.890 E(ANGL)=1435.086 | | E(DIHE)=643.335 E(IMPR)=100.334 E(VDW )=2019.465 E(ELEC)=-26116.929 | | E(HARM)=1086.114 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=78.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13038.441 E(kin)=5284.248 temperature=302.831 | | Etotal =-18322.690 grad(E)=27.095 E(BOND)=2161.532 E(ANGL)=1424.252 | | E(DIHE)=640.657 E(IMPR)=107.011 E(VDW )=1914.977 E(ELEC)=-25802.120 | | E(HARM)=1143.272 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=75.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.913 E(kin)=128.444 temperature=7.361 | | Etotal =187.282 grad(E)=0.998 E(BOND)=111.159 E(ANGL)=81.506 | | E(DIHE)=3.563 E(IMPR)=2.861 E(VDW )=68.293 E(ELEC)=179.112 | | E(HARM)=33.123 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=4.490 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13706.704 E(kin)=4992.330 temperature=286.101 | | Etotal =-18699.033 grad(E)=26.208 E(BOND)=2068.120 E(ANGL)=1352.856 | | E(DIHE)=632.846 E(IMPR)=98.389 E(VDW )=1904.089 E(ELEC)=-25914.838 | | E(HARM)=1072.471 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=75.641 | | 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 100 steps ----------------------- | E(kin)+E(total)=1011.408 E(kin)=357.583 temperature=20.492 | | Etotal =767.795 grad(E)=1.688 E(BOND)=164.566 E(ANGL)=133.294 | | E(DIHE)=8.392 E(IMPR)=11.699 E(VDW )=93.957 E(ELEC)=324.580 | | E(HARM)=297.073 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13160.865 E(kin)=5175.217 temperature=296.582 | | Etotal =-18336.082 grad(E)=26.980 E(BOND)=2105.989 E(ANGL)=1463.674 | | E(DIHE)=644.600 E(IMPR)=101.995 E(VDW )=1949.510 E(ELEC)=-25841.304 | | E(HARM)=1145.758 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=80.410 | | 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)=-13263.427 E(kin)=5212.913 temperature=298.742 | | Etotal =-18476.340 grad(E)=26.737 E(BOND)=2122.425 E(ANGL)=1410.647 | | E(DIHE)=646.483 E(IMPR)=97.238 E(VDW )=1942.633 E(ELEC)=-25918.274 | | E(HARM)=1132.447 E(CDIH)=13.256 E(NCS )=0.000 E(NOE )=76.805 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.889 E(kin)=98.150 temperature=5.625 | | Etotal =121.229 grad(E)=0.856 E(BOND)=78.865 E(ANGL)=70.130 | | E(DIHE)=3.581 E(IMPR)=3.312 E(VDW )=35.678 E(ELEC)=80.430 | | E(HARM)=37.030 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13558.945 E(kin)=5065.857 temperature=290.315 | | Etotal =-18624.802 grad(E)=26.384 E(BOND)=2086.222 E(ANGL)=1372.119 | | E(DIHE)=637.392 E(IMPR)=98.005 E(VDW )=1916.937 E(ELEC)=-25915.983 | | E(HARM)=1092.463 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=76.029 | | 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 150 steps ----------------------- | E(kin)+E(total)=852.494 E(kin)=315.068 temperature=18.056 | | Etotal =639.473 grad(E)=1.485 E(BOND)=144.163 E(ANGL)=119.275 | | E(DIHE)=9.620 E(IMPR)=9.757 E(VDW )=81.484 E(ELEC)=269.061 | | E(HARM)=245.135 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=4.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13330.415 E(kin)=5475.809 temperature=313.809 | | Etotal =-18806.224 grad(E)=25.500 E(BOND)=1970.868 E(ANGL)=1295.014 | | E(DIHE)=644.935 E(IMPR)=107.711 E(VDW )=1915.500 E(ELEC)=-25904.386 | | E(HARM)=1078.884 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=65.532 | | 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)=-13228.111 E(kin)=5270.875 temperature=302.064 | | Etotal =-18498.986 grad(E)=26.774 E(BOND)=2121.649 E(ANGL)=1403.180 | | E(DIHE)=644.869 E(IMPR)=101.867 E(VDW )=1951.924 E(ELEC)=-25922.592 | | E(HARM)=1116.363 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=72.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.872 E(kin)=77.289 temperature=4.429 | | Etotal =94.965 grad(E)=0.689 E(BOND)=93.387 E(ANGL)=51.882 | | E(DIHE)=2.037 E(IMPR)=3.111 E(VDW )=16.224 E(ELEC)=76.133 | | E(HARM)=13.816 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=3.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13476.236 E(kin)=5117.112 temperature=293.252 | | Etotal =-18593.348 grad(E)=26.482 E(BOND)=2095.079 E(ANGL)=1379.885 | | E(DIHE)=639.261 E(IMPR)=98.971 E(VDW )=1925.684 E(ELEC)=-25917.635 | | E(HARM)=1098.438 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=75.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=752.372 E(kin)=289.526 temperature=16.592 | | Etotal =558.495 grad(E)=1.342 E(BOND)=134.175 E(ANGL)=107.349 | | E(DIHE)=8.996 E(IMPR)=8.753 E(VDW )=72.630 E(ELEC)=236.120 | | E(HARM)=212.658 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26582 1.60785 36.47903 velocity [A/ps] : -0.00792 0.03176 0.01687 ang. mom. [amu A/ps] : 46719.18711 249053.23419-212993.36296 kin. ener. [Kcal/mol] : 0.47432 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26582 1.60785 36.47903 velocity [A/ps] : -0.01273 -0.00662 -0.00247 ang. mom. [amu A/ps] :-177744.75680 -28559.52063 24361.86337 kin. ener. [Kcal/mol] : 0.07412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26582 1.60785 36.47903 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)=-12948.189 E(kin)=6936.919 temperature=397.542 | | Etotal =-19885.108 grad(E)=25.021 E(BOND)=1970.868 E(ANGL)=1295.014 | | E(DIHE)=644.935 E(IMPR)=107.711 E(VDW )=1915.500 E(ELEC)=-25904.386 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=65.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9105.167 E(kin)=6769.949 temperature=387.973 | | Etotal =-15875.116 grad(E)=31.646 E(BOND)=2856.814 E(ANGL)=1808.800 | | E(DIHE)=655.308 E(IMPR)=124.354 E(VDW )=1725.559 E(ELEC)=-24838.597 | | E(HARM)=1707.992 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=73.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10790.271 E(kin)=6346.012 temperature=363.678 | | Etotal =-17136.283 grad(E)=29.537 E(BOND)=2483.639 E(ANGL)=1670.378 | | E(DIHE)=650.604 E(IMPR)=116.301 E(VDW )=1877.416 E(ELEC)=-25388.277 | | E(HARM)=1360.922 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=77.473 | | 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)=1274.020 E(kin)=280.669 temperature=16.085 | | Etotal =1146.117 grad(E)=1.592 E(BOND)=180.661 E(ANGL)=146.728 | | E(DIHE)=4.276 E(IMPR)=10.656 E(VDW )=133.906 E(ELEC)=433.247 | | E(HARM)=565.831 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9466.816 E(kin)=7020.165 temperature=402.313 | | Etotal =-16486.981 grad(E)=31.634 E(BOND)=2725.020 E(ANGL)=1870.835 | | E(DIHE)=652.049 E(IMPR)=123.597 E(VDW )=1959.717 E(ELEC)=-25395.595 | | E(HARM)=1467.510 E(CDIH)=25.848 E(NCS )=0.000 E(NOE )=84.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9205.146 E(kin)=7047.826 temperature=403.898 | | Etotal =-16252.971 grad(E)=31.336 E(BOND)=2711.951 E(ANGL)=1828.234 | | E(DIHE)=654.153 E(IMPR)=122.365 E(VDW )=1845.860 E(ELEC)=-25022.889 | | E(HARM)=1510.620 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=80.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.783 E(kin)=115.042 temperature=6.593 | | Etotal =213.453 grad(E)=0.664 E(BOND)=114.699 E(ANGL)=63.790 | | E(DIHE)=3.208 E(IMPR)=3.494 E(VDW )=72.020 E(ELEC)=198.723 | | E(HARM)=63.639 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.895 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9997.708 E(kin)=6696.919 temperature=383.788 | | Etotal =-16694.627 grad(E)=30.437 E(BOND)=2597.795 E(ANGL)=1749.306 | | E(DIHE)=652.378 E(IMPR)=119.333 E(VDW )=1861.638 E(ELEC)=-25205.583 | | E(HARM)=1435.771 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=78.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1205.124 E(kin)=411.267 temperature=23.569 | | Etotal =935.218 grad(E)=1.516 E(BOND)=189.549 E(ANGL)=137.945 | | E(DIHE)=4.176 E(IMPR)=8.489 E(VDW )=108.664 E(ELEC)=383.372 | | E(HARM)=409.524 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=6.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9455.589 E(kin)=6854.965 temperature=392.845 | | Etotal =-16310.554 grad(E)=31.268 E(BOND)=2597.022 E(ANGL)=1873.929 | | E(DIHE)=650.995 E(IMPR)=119.172 E(VDW )=1898.945 E(ELEC)=-25097.354 | | E(HARM)=1563.485 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=73.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9541.502 E(kin)=6972.069 temperature=399.556 | | Etotal =-16513.571 grad(E)=30.932 E(BOND)=2652.734 E(ANGL)=1780.340 | | E(DIHE)=654.712 E(IMPR)=116.527 E(VDW )=1932.272 E(ELEC)=-25266.007 | | E(HARM)=1518.964 E(CDIH)=16.768 E(NCS )=0.000 E(NOE )=80.118 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.643 E(kin)=96.615 temperature=5.537 | | Etotal =107.053 grad(E)=0.612 E(BOND)=116.517 E(ANGL)=61.702 | | E(DIHE)=3.027 E(IMPR)=5.629 E(VDW )=19.364 E(ELEC)=83.693 | | E(HARM)=33.564 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.187 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9845.640 E(kin)=6788.636 temperature=389.044 | | Etotal =-16634.275 grad(E)=30.602 E(BOND)=2616.108 E(ANGL)=1759.651 | | E(DIHE)=653.156 E(IMPR)=118.398 E(VDW )=1885.183 E(ELEC)=-25225.725 | | E(HARM)=1463.502 E(CDIH)=16.119 E(NCS )=0.000 E(NOE )=79.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1007.481 E(kin)=364.274 temperature=20.876 | | Etotal =770.839 grad(E)=1.308 E(BOND)=170.730 E(ANGL)=119.033 | | E(DIHE)=3.986 E(IMPR)=7.769 E(VDW )=95.423 E(ELEC)=318.008 | | E(HARM)=337.224 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=5.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9582.981 E(kin)=7213.826 temperature=413.411 | | Etotal =-16796.807 grad(E)=29.758 E(BOND)=2496.632 E(ANGL)=1693.810 | | E(DIHE)=646.206 E(IMPR)=116.841 E(VDW )=1931.857 E(ELEC)=-25215.363 | | E(HARM)=1426.572 E(CDIH)=28.406 E(NCS )=0.000 E(NOE )=78.232 | | 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)=-9433.478 E(kin)=7008.976 temperature=401.671 | | Etotal =-16442.454 grad(E)=30.985 E(BOND)=2668.776 E(ANGL)=1792.561 | | E(DIHE)=646.106 E(IMPR)=112.500 E(VDW )=1911.476 E(ELEC)=-25214.652 | | E(HARM)=1543.400 E(CDIH)=18.912 E(NCS )=0.000 E(NOE )=78.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.017 E(kin)=92.620 temperature=5.308 | | Etotal =127.765 grad(E)=0.629 E(BOND)=112.018 E(ANGL)=62.829 | | E(DIHE)=3.477 E(IMPR)=4.212 E(VDW )=22.207 E(ELEC)=101.886 | | E(HARM)=64.614 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=4.246 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9742.599 E(kin)=6843.721 temperature=392.201 | | Etotal =-16586.320 grad(E)=30.698 E(BOND)=2629.275 E(ANGL)=1767.878 | | E(DIHE)=651.393 E(IMPR)=116.923 E(VDW )=1891.756 E(ELEC)=-25222.957 | | E(HARM)=1483.477 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=79.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=891.092 E(kin)=332.821 temperature=19.073 | | Etotal =675.740 grad(E)=1.187 E(BOND)=159.745 E(ANGL)=108.704 | | E(DIHE)=4.925 E(IMPR)=7.498 E(VDW )=84.155 E(ELEC)=280.116 | | E(HARM)=295.856 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26705 1.60185 36.47801 velocity [A/ps] : 0.00670 -0.02228 -0.01323 ang. mom. [amu A/ps] : -85798.31903-578608.19857-120554.61804 kin. ener. [Kcal/mol] : 0.25057 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26705 1.60185 36.47801 velocity [A/ps] : -0.02512 0.04511 0.00545 ang. mom. [amu A/ps] : 120203.92862-136885.21438 217730.80119 kin. ener. [Kcal/mol] : 0.94291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26705 1.60185 36.47801 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)=-9613.985 E(kin)=8609.393 temperature=493.388 | | Etotal =-18223.378 grad(E)=29.194 E(BOND)=2496.632 E(ANGL)=1693.810 | | E(DIHE)=646.206 E(IMPR)=116.841 E(VDW )=1931.857 E(ELEC)=-25215.363 | | E(HARM)=0.000 E(CDIH)=28.406 E(NCS )=0.000 E(NOE )=78.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5379.374 E(kin)=8491.657 temperature=486.641 | | Etotal =-13871.031 grad(E)=35.304 E(BOND)=3357.100 E(ANGL)=2287.557 | | E(DIHE)=663.953 E(IMPR)=136.608 E(VDW )=1665.698 E(ELEC)=-24172.490 | | E(HARM)=2077.106 E(CDIH)=17.742 E(NCS )=0.000 E(NOE )=95.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7234.150 E(kin)=8027.325 temperature=460.031 | | Etotal =-15261.475 grad(E)=33.405 E(BOND)=3031.770 E(ANGL)=2073.102 | | E(DIHE)=658.015 E(IMPR)=124.590 E(VDW )=1848.705 E(ELEC)=-24722.986 | | E(HARM)=1623.825 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=85.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=1402.873 E(kin)=300.214 temperature=17.205 | | Etotal =1262.197 grad(E)=1.567 E(BOND)=199.110 E(ANGL)=175.556 | | E(DIHE)=9.073 E(IMPR)=7.876 E(VDW )=156.292 E(ELEC)=390.550 | | E(HARM)=705.224 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=6.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5657.381 E(kin)=8700.769 temperature=498.625 | | Etotal =-14358.150 grad(E)=35.710 E(BOND)=3317.830 E(ANGL)=2377.647 | | E(DIHE)=667.071 E(IMPR)=140.688 E(VDW )=1948.872 E(ELEC)=-24729.290 | | E(HARM)=1792.348 E(CDIH)=30.755 E(NCS )=0.000 E(NOE )=95.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5389.950 E(kin)=8778.257 temperature=503.066 | | Etotal =-14168.206 grad(E)=35.309 E(BOND)=3297.853 E(ANGL)=2281.953 | | E(DIHE)=669.563 E(IMPR)=142.890 E(VDW )=1791.788 E(ELEC)=-24313.399 | | E(HARM)=1856.372 E(CDIH)=20.158 E(NCS )=0.000 E(NOE )=84.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.070 E(kin)=125.977 temperature=7.219 | | Etotal =217.828 grad(E)=0.637 E(BOND)=109.315 E(ANGL)=67.010 | | E(DIHE)=3.978 E(IMPR)=2.930 E(VDW )=82.784 E(ELEC)=188.274 | | E(HARM)=83.206 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=8.050 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6312.050 E(kin)=8402.791 temperature=481.548 | | Etotal =-14714.841 grad(E)=34.357 E(BOND)=3164.811 E(ANGL)=2177.527 | | E(DIHE)=663.789 E(IMPR)=133.740 E(VDW )=1820.247 E(ELEC)=-24518.193 | | E(HARM)=1740.098 E(CDIH)=18.259 E(NCS )=0.000 E(NOE )=84.879 | | 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 100 steps ----------------------- | E(kin)+E(total)=1358.457 E(kin)=440.425 temperature=25.240 | | Etotal =1057.877 grad(E)=1.529 E(BOND)=208.560 E(ANGL)=168.996 | | E(DIHE)=9.078 E(IMPR)=10.910 E(VDW )=128.258 E(ELEC)=368.685 | | E(HARM)=515.414 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=7.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5535.680 E(kin)=8708.908 temperature=499.091 | | Etotal =-14244.589 grad(E)=35.302 E(BOND)=3267.491 E(ANGL)=2244.425 | | E(DIHE)=660.747 E(IMPR)=133.163 E(VDW )=1912.258 E(ELEC)=-24483.066 | | E(HARM)=1917.625 E(CDIH)=19.801 E(NCS )=0.000 E(NOE )=82.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5677.519 E(kin)=8702.809 temperature=498.742 | | Etotal =-14380.328 grad(E)=34.999 E(BOND)=3252.127 E(ANGL)=2223.744 | | E(DIHE)=667.588 E(IMPR)=140.976 E(VDW )=1939.003 E(ELEC)=-24563.216 | | E(HARM)=1851.651 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=86.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.490 E(kin)=93.948 temperature=5.384 | | Etotal =128.270 grad(E)=0.528 E(BOND)=79.815 E(ANGL)=54.924 | | E(DIHE)=2.635 E(IMPR)=5.755 E(VDW )=26.810 E(ELEC)=63.496 | | E(HARM)=48.835 E(CDIH)=5.729 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 150 steps ----------------------------- | E(kin)+E(total)=-6100.539 E(kin)=8502.797 temperature=487.280 | | Etotal =-14603.336 grad(E)=34.571 E(BOND)=3193.917 E(ANGL)=2192.933 | | E(DIHE)=665.056 E(IMPR)=136.152 E(VDW )=1859.832 E(ELEC)=-24533.200 | | E(HARM)=1777.282 E(CDIH)=19.375 E(NCS )=0.000 E(NOE )=85.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1149.542 E(kin)=390.206 temperature=22.362 | | Etotal =881.147 grad(E)=1.320 E(BOND)=181.152 E(ANGL)=143.248 | | E(DIHE)=7.776 E(IMPR)=10.101 E(VDW )=119.751 E(ELEC)=303.996 | | E(HARM)=425.042 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=7.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5802.597 E(kin)=8989.201 temperature=515.155 | | Etotal =-14791.798 grad(E)=33.865 E(BOND)=3120.024 E(ANGL)=2087.521 | | E(DIHE)=662.783 E(IMPR)=133.044 E(VDW )=1915.488 E(ELEC)=-24545.181 | | E(HARM)=1737.125 E(CDIH)=19.646 E(NCS )=0.000 E(NOE )=77.753 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5643.649 E(kin)=8774.781 temperature=502.867 | | Etotal =-14418.430 grad(E)=34.974 E(BOND)=3244.118 E(ANGL)=2213.552 | | E(DIHE)=661.191 E(IMPR)=131.579 E(VDW )=1825.753 E(ELEC)=-24464.422 | | E(HARM)=1863.663 E(CDIH)=19.730 E(NCS )=0.000 E(NOE )=86.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.447 E(kin)=95.485 temperature=5.472 | | Etotal =127.762 grad(E)=0.664 E(BOND)=102.982 E(ANGL)=60.561 | | E(DIHE)=2.758 E(IMPR)=3.880 E(VDW )=49.701 E(ELEC)=69.704 | | E(HARM)=62.471 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5986.317 E(kin)=8570.793 temperature=491.176 | | Etotal =-14557.110 grad(E)=34.672 E(BOND)=3206.467 E(ANGL)=2198.088 | | E(DIHE)=664.089 E(IMPR)=135.009 E(VDW )=1851.312 E(ELEC)=-24516.006 | | E(HARM)=1798.878 E(CDIH)=19.464 E(NCS )=0.000 E(NOE )=85.589 | | E(COUP)=0.000 E(CARB)=0.000 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)=1015.544 E(kin)=361.033 temperature=20.690 | | Etotal =769.939 grad(E)=1.203 E(BOND)=166.541 E(ANGL)=128.010 | | E(DIHE)=7.074 E(IMPR)=9.176 E(VDW )=107.660 E(ELEC)=267.230 | | E(HARM)=371.309 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 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] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.01930 0.01893 -0.05226 ang. mom. [amu A/ps] : 31291.26475 263732.85588 41324.05552 kin. ener. [Kcal/mol] : 1.21080 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.00234 -0.02396 0.02753 ang. mom. [amu A/ps] : -60163.48826 319437.01648 325432.64762 kin. ener. [Kcal/mol] : 0.46792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 779703 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)=-6520.335 E(kin)=8683.023 temperature=497.608 | | Etotal =-15203.357 grad(E)=33.347 E(BOND)=3120.024 E(ANGL)=2087.521 | | E(DIHE)=1988.349 E(IMPR)=133.044 E(VDW )=1915.488 E(ELEC)=-24545.181 | | E(HARM)=0.000 E(CDIH)=19.646 E(NCS )=0.000 E(NOE )=77.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5233.121 E(kin)=8533.311 temperature=489.028 | | Etotal =-13766.432 grad(E)=34.796 E(BOND)=3247.563 E(ANGL)=2377.779 | | E(DIHE)=1815.464 E(IMPR)=143.494 E(VDW )=1607.160 E(ELEC)=-23083.783 | | E(HARM)=0.000 E(CDIH)=32.231 E(NCS )=0.000 E(NOE )=93.662 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5866.073 E(kin)=8562.225 temperature=490.685 | | Etotal =-14428.298 grad(E)=34.067 E(BOND)=3168.817 E(ANGL)=2267.015 | | E(DIHE)=1878.190 E(IMPR)=136.148 E(VDW )=1873.551 E(ELEC)=-23871.022 | | E(HARM)=0.000 E(CDIH)=23.674 E(NCS )=0.000 E(NOE )=95.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=446.469 E(kin)=108.739 temperature=6.232 | | Etotal =453.500 grad(E)=0.509 E(BOND)=99.194 E(ANGL)=86.057 | | E(DIHE)=47.063 E(IMPR)=5.700 E(VDW )=112.725 E(ELEC)=440.228 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4276.585 E(kin)=8614.187 temperature=493.663 | | Etotal =-12890.772 grad(E)=35.611 E(BOND)=3203.713 E(ANGL)=2590.592 | | E(DIHE)=1857.958 E(IMPR)=171.070 E(VDW )=745.783 E(ELEC)=-21575.106 | | E(HARM)=0.000 E(CDIH)=24.228 E(NCS )=0.000 E(NOE )=90.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4731.721 E(kin)=8610.717 temperature=493.464 | | Etotal =-13342.438 grad(E)=35.112 E(BOND)=3277.313 E(ANGL)=2469.168 | | E(DIHE)=1821.897 E(IMPR)=161.010 E(VDW )=1053.272 E(ELEC)=-22239.568 | | E(HARM)=0.000 E(CDIH)=20.179 E(NCS )=0.000 E(NOE )=94.290 | | 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)=272.008 E(kin)=61.785 temperature=3.541 | | Etotal =277.083 grad(E)=0.354 E(BOND)=75.360 E(ANGL)=57.372 | | E(DIHE)=17.343 E(IMPR)=16.402 E(VDW )=272.389 E(ELEC)=442.848 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=6.441 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5298.897 E(kin)=8586.471 temperature=492.075 | | Etotal =-13885.368 grad(E)=34.590 E(BOND)=3223.065 E(ANGL)=2368.092 | | E(DIHE)=1850.044 E(IMPR)=148.579 E(VDW )=1463.412 E(ELEC)=-23055.295 | | E(HARM)=0.000 E(CDIH)=21.926 E(NCS )=0.000 E(NOE )=94.810 | | 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)=677.015 E(kin)=91.698 temperature=5.255 | | Etotal =660.297 grad(E)=0.682 E(BOND)=103.451 E(ANGL)=124.760 | | E(DIHE)=45.278 E(IMPR)=17.473 E(VDW )=460.071 E(ELEC)=927.560 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=7.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3747.283 E(kin)=8607.562 temperature=493.283 | | Etotal =-12354.844 grad(E)=36.606 E(BOND)=3306.627 E(ANGL)=2658.476 | | E(DIHE)=1876.366 E(IMPR)=178.812 E(VDW )=461.233 E(ELEC)=-20963.432 | | E(HARM)=0.000 E(CDIH)=37.429 E(NCS )=0.000 E(NOE )=89.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3986.605 E(kin)=8662.192 temperature=496.414 | | Etotal =-12648.798 grad(E)=35.786 E(BOND)=3340.116 E(ANGL)=2588.958 | | E(DIHE)=1864.114 E(IMPR)=170.165 E(VDW )=577.326 E(ELEC)=-21313.338 | | E(HARM)=0.000 E(CDIH)=23.657 E(NCS )=0.000 E(NOE )=100.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.226 E(kin)=70.169 temperature=4.021 | | Etotal =133.677 grad(E)=0.297 E(BOND)=78.126 E(ANGL)=37.011 | | E(DIHE)=11.074 E(IMPR)=6.953 E(VDW )=99.609 E(ELEC)=174.742 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4861.466 E(kin)=8611.712 temperature=493.521 | | Etotal =-13473.178 grad(E)=34.989 E(BOND)=3262.082 E(ANGL)=2441.714 | | E(DIHE)=1854.734 E(IMPR)=155.774 E(VDW )=1168.050 E(ELEC)=-22474.643 | | E(HARM)=0.000 E(CDIH)=22.503 E(NCS )=0.000 E(NOE )=96.608 | | E(COUP)=0.000 E(CARB)=0.000 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)=832.757 E(kin)=92.310 temperature=5.290 | | Etotal =797.759 grad(E)=0.811 E(BOND)=110.517 E(ANGL)=147.220 | | E(DIHE)=38.100 E(IMPR)=17.977 E(VDW )=564.708 E(ELEC)=1121.638 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=8.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3620.334 E(kin)=8818.751 temperature=505.386 | | Etotal =-12439.085 grad(E)=35.834 E(BOND)=3237.455 E(ANGL)=2594.019 | | E(DIHE)=1849.839 E(IMPR)=184.517 E(VDW )=481.413 E(ELEC)=-20899.827 | | E(HARM)=0.000 E(CDIH)=24.822 E(NCS )=0.000 E(NOE )=88.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.406 E(kin)=8713.829 temperature=499.373 | | Etotal =-12401.235 grad(E)=35.992 E(BOND)=3350.279 E(ANGL)=2627.004 | | E(DIHE)=1863.305 E(IMPR)=177.420 E(VDW )=462.858 E(ELEC)=-20998.702 | | E(HARM)=0.000 E(CDIH)=24.762 E(NCS )=0.000 E(NOE )=91.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.349 E(kin)=74.746 temperature=4.284 | | Etotal =92.266 grad(E)=0.313 E(BOND)=79.301 E(ANGL)=43.226 | | E(DIHE)=12.625 E(IMPR)=7.289 E(VDW )=23.923 E(ELEC)=66.199 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=7.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4567.951 E(kin)=8637.241 temperature=494.984 | | Etotal =-13205.192 grad(E)=35.239 E(BOND)=3284.131 E(ANGL)=2488.036 | | E(DIHE)=1856.877 E(IMPR)=161.186 E(VDW )=991.752 E(ELEC)=-22105.658 | | E(HARM)=0.000 E(CDIH)=23.068 E(NCS )=0.000 E(NOE )=95.416 | | 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 200 steps ----------------------- | E(kin)+E(total)=882.897 E(kin)=98.706 temperature=5.657 | | Etotal =833.602 grad(E)=0.841 E(BOND)=110.413 E(ANGL)=152.183 | | E(DIHE)=33.798 E(IMPR)=18.534 E(VDW )=576.678 E(ELEC)=1163.228 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=8.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3649.112 E(kin)=8782.754 temperature=503.323 | | Etotal =-12431.865 grad(E)=35.381 E(BOND)=3244.513 E(ANGL)=2588.789 | | E(DIHE)=1871.699 E(IMPR)=168.802 E(VDW )=592.464 E(ELEC)=-21036.038 | | E(HARM)=0.000 E(CDIH)=31.954 E(NCS )=0.000 E(NOE )=105.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3653.018 E(kin)=8725.367 temperature=500.035 | | Etotal =-12378.386 grad(E)=35.991 E(BOND)=3374.814 E(ANGL)=2574.798 | | E(DIHE)=1855.417 E(IMPR)=174.611 E(VDW )=558.881 E(ELEC)=-21042.623 | | E(HARM)=0.000 E(CDIH)=22.795 E(NCS )=0.000 E(NOE )=102.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.156 E(kin)=63.691 temperature=3.650 | | Etotal =65.928 grad(E)=0.366 E(BOND)=70.330 E(ANGL)=44.602 | | E(DIHE)=10.297 E(IMPR)=6.787 E(VDW )=58.196 E(ELEC)=47.707 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=14.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4384.965 E(kin)=8654.866 temperature=495.994 | | Etotal =-13039.831 grad(E)=35.390 E(BOND)=3302.268 E(ANGL)=2505.389 | | E(DIHE)=1856.585 E(IMPR)=163.871 E(VDW )=905.178 E(ELEC)=-21893.051 | | E(HARM)=0.000 E(CDIH)=23.013 E(NCS )=0.000 E(NOE )=96.917 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=870.426 E(kin)=99.238 temperature=5.687 | | Etotal =816.186 grad(E)=0.826 E(BOND)=109.808 E(ANGL)=141.881 | | E(DIHE)=30.584 E(IMPR)=17.688 E(VDW )=544.705 E(ELEC)=1124.163 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=10.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3666.621 E(kin)=8686.745 temperature=497.821 | | Etotal =-12353.366 grad(E)=35.866 E(BOND)=3330.601 E(ANGL)=2623.727 | | E(DIHE)=1840.191 E(IMPR)=166.620 E(VDW )=658.253 E(ELEC)=-21074.711 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=81.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3660.852 E(kin)=8725.733 temperature=500.056 | | Etotal =-12386.585 grad(E)=35.948 E(BOND)=3369.296 E(ANGL)=2594.868 | | E(DIHE)=1861.741 E(IMPR)=171.522 E(VDW )=619.004 E(ELEC)=-21118.589 | | E(HARM)=0.000 E(CDIH)=22.321 E(NCS )=0.000 E(NOE )=93.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.141 E(kin)=67.820 temperature=3.887 | | Etotal =75.784 grad(E)=0.421 E(BOND)=70.084 E(ANGL)=52.498 | | E(DIHE)=12.314 E(IMPR)=8.556 E(VDW )=33.185 E(ELEC)=61.866 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=10.021 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4264.279 E(kin)=8666.677 temperature=496.671 | | Etotal =-12930.956 grad(E)=35.483 E(BOND)=3313.439 E(ANGL)=2520.302 | | E(DIHE)=1857.444 E(IMPR)=165.146 E(VDW )=857.482 E(ELEC)=-21763.974 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=96.306 | | E(COUP)=0.000 E(CARB)=0.000 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)=839.284 E(kin)=98.341 temperature=5.636 | | Etotal =784.448 grad(E)=0.801 E(BOND)=107.196 E(ANGL)=135.449 | | E(DIHE)=28.433 E(IMPR)=16.765 E(VDW )=508.734 E(ELEC)=1066.330 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=10.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3569.161 E(kin)=8697.075 temperature=498.413 | | Etotal =-12266.236 grad(E)=36.404 E(BOND)=3360.488 E(ANGL)=2645.913 | | E(DIHE)=1833.877 E(IMPR)=173.130 E(VDW )=551.292 E(ELEC)=-20968.300 | | E(HARM)=0.000 E(CDIH)=24.829 E(NCS )=0.000 E(NOE )=112.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3593.166 E(kin)=8715.559 temperature=499.473 | | Etotal =-12308.725 grad(E)=36.057 E(BOND)=3360.797 E(ANGL)=2624.845 | | E(DIHE)=1849.597 E(IMPR)=169.973 E(VDW )=597.730 E(ELEC)=-21032.469 | | E(HARM)=0.000 E(CDIH)=28.953 E(NCS )=0.000 E(NOE )=91.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.749 E(kin)=60.507 temperature=3.468 | | Etotal =63.841 grad(E)=0.377 E(BOND)=60.202 E(ANGL)=50.553 | | E(DIHE)=8.867 E(IMPR)=4.757 E(VDW )=21.490 E(ELEC)=66.021 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=8.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4168.406 E(kin)=8673.660 temperature=497.071 | | Etotal =-12842.066 grad(E)=35.565 E(BOND)=3320.204 E(ANGL)=2535.237 | | E(DIHE)=1856.323 E(IMPR)=165.835 E(VDW )=820.375 E(ELEC)=-21659.473 | | E(HARM)=0.000 E(CDIH)=23.763 E(NCS )=0.000 E(NOE )=95.669 | | 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 350 steps ----------------------- | E(kin)+E(total)=811.817 E(kin)=95.420 temperature=5.468 | | Etotal =758.578 grad(E)=0.781 E(BOND)=103.159 E(ANGL)=132.019 | | E(DIHE)=26.678 E(IMPR)=15.716 E(VDW )=479.756 E(ELEC)=1020.180 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=10.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3523.954 E(kin)=8610.934 temperature=493.477 | | Etotal =-12134.888 grad(E)=36.522 E(BOND)=3401.903 E(ANGL)=2674.700 | | E(DIHE)=1841.086 E(IMPR)=167.374 E(VDW )=619.744 E(ELEC)=-20965.531 | | E(HARM)=0.000 E(CDIH)=20.250 E(NCS )=0.000 E(NOE )=105.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.952 E(kin)=8718.479 temperature=499.640 | | Etotal =-12282.432 grad(E)=36.030 E(BOND)=3359.232 E(ANGL)=2631.588 | | E(DIHE)=1828.669 E(IMPR)=172.362 E(VDW )=621.051 E(ELEC)=-21020.245 | | E(HARM)=0.000 E(CDIH)=26.224 E(NCS )=0.000 E(NOE )=98.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.738 E(kin)=62.711 temperature=3.594 | | Etotal =69.974 grad(E)=0.429 E(BOND)=66.999 E(ANGL)=47.736 | | E(DIHE)=13.256 E(IMPR)=7.949 E(VDW )=25.227 E(ELEC)=69.402 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=10.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4092.849 E(kin)=8679.263 temperature=497.393 | | Etotal =-12772.112 grad(E)=35.623 E(BOND)=3325.083 E(ANGL)=2547.281 | | E(DIHE)=1852.866 E(IMPR)=166.651 E(VDW )=795.459 E(ELEC)=-21579.570 | | E(HARM)=0.000 E(CDIH)=24.071 E(NCS )=0.000 E(NOE )=96.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=785.301 E(kin)=93.156 temperature=5.339 | | Etotal =733.743 grad(E)=0.762 E(BOND)=100.196 E(ANGL)=128.649 | | E(DIHE)=26.989 E(IMPR)=15.122 E(VDW )=453.674 E(ELEC)=977.735 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=10.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3530.848 E(kin)=8641.275 temperature=495.216 | | Etotal =-12172.123 grad(E)=36.423 E(BOND)=3388.448 E(ANGL)=2659.391 | | E(DIHE)=1832.121 E(IMPR)=184.985 E(VDW )=581.655 E(ELEC)=-20950.485 | | E(HARM)=0.000 E(CDIH)=27.217 E(NCS )=0.000 E(NOE )=104.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.862 E(kin)=8726.952 temperature=500.126 | | Etotal =-12254.815 grad(E)=36.041 E(BOND)=3354.874 E(ANGL)=2631.119 | | E(DIHE)=1840.119 E(IMPR)=181.161 E(VDW )=565.205 E(ELEC)=-20949.911 | | E(HARM)=0.000 E(CDIH)=26.782 E(NCS )=0.000 E(NOE )=95.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.433 E(kin)=72.382 temperature=4.148 | | Etotal =83.484 grad(E)=0.528 E(BOND)=65.074 E(ANGL)=61.597 | | E(DIHE)=10.001 E(IMPR)=6.101 E(VDW )=27.801 E(ELEC)=49.097 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=7.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4030.073 E(kin)=8684.562 temperature=497.696 | | Etotal =-12714.634 grad(E)=35.669 E(BOND)=3328.393 E(ANGL)=2556.596 | | E(DIHE)=1851.450 E(IMPR)=168.264 E(VDW )=769.875 E(ELEC)=-21509.607 | | E(HARM)=0.000 E(CDIH)=24.372 E(NCS )=0.000 E(NOE )=96.023 | | 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 450 steps ----------------------- | E(kin)+E(total)=761.490 E(kin)=92.307 temperature=5.290 | | Etotal =711.170 grad(E)=0.751 E(BOND)=97.375 E(ANGL)=125.807 | | E(DIHE)=25.973 E(IMPR)=15.106 E(VDW )=433.904 E(ELEC)=942.960 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=10.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3478.114 E(kin)=8740.434 temperature=500.898 | | Etotal =-12218.548 grad(E)=35.908 E(BOND)=3346.214 E(ANGL)=2581.447 | | E(DIHE)=1828.107 E(IMPR)=173.921 E(VDW )=568.813 E(ELEC)=-20839.579 | | E(HARM)=0.000 E(CDIH)=22.606 E(NCS )=0.000 E(NOE )=99.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.880 E(kin)=8719.363 temperature=499.691 | | Etotal =-12297.243 grad(E)=35.882 E(BOND)=3347.926 E(ANGL)=2609.354 | | E(DIHE)=1825.654 E(IMPR)=174.847 E(VDW )=581.350 E(ELEC)=-20963.860 | | E(HARM)=0.000 E(CDIH)=20.674 E(NCS )=0.000 E(NOE )=106.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.331 E(kin)=68.630 temperature=3.933 | | Etotal =84.056 grad(E)=0.423 E(BOND)=56.906 E(ANGL)=52.951 | | E(DIHE)=10.690 E(IMPR)=7.066 E(VDW )=13.877 E(ELEC)=87.068 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=12.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3984.853 E(kin)=8688.042 temperature=497.896 | | Etotal =-12672.895 grad(E)=35.691 E(BOND)=3330.346 E(ANGL)=2561.872 | | E(DIHE)=1848.870 E(IMPR)=168.922 E(VDW )=751.023 E(ELEC)=-21455.033 | | E(HARM)=0.000 E(CDIH)=24.002 E(NCS )=0.000 E(NOE )=97.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=735.156 E(kin)=90.822 temperature=5.205 | | Etotal =686.711 grad(E)=0.728 E(BOND)=94.297 E(ANGL)=121.555 | | E(DIHE)=26.047 E(IMPR)=14.638 E(VDW )=415.528 E(ELEC)=909.846 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=10.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3433.526 E(kin)=8770.110 temperature=502.599 | | Etotal =-12203.636 grad(E)=35.690 E(BOND)=3370.269 E(ANGL)=2593.519 | | E(DIHE)=1843.031 E(IMPR)=190.298 E(VDW )=602.401 E(ELEC)=-20947.775 | | E(HARM)=0.000 E(CDIH)=33.793 E(NCS )=0.000 E(NOE )=110.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3505.325 E(kin)=8719.841 temperature=499.718 | | Etotal =-12225.166 grad(E)=35.917 E(BOND)=3358.818 E(ANGL)=2654.583 | | E(DIHE)=1833.508 E(IMPR)=180.236 E(VDW )=641.033 E(ELEC)=-21014.565 | | E(HARM)=0.000 E(CDIH)=25.591 E(NCS )=0.000 E(NOE )=95.631 | | 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)=33.513 E(kin)=56.846 temperature=3.258 | | Etotal =68.216 grad(E)=0.346 E(BOND)=51.711 E(ANGL)=49.722 | | E(DIHE)=5.480 E(IMPR)=8.760 E(VDW )=58.910 E(ELEC)=74.391 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=15.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3941.260 E(kin)=8690.933 temperature=498.061 | | Etotal =-12632.193 grad(E)=35.711 E(BOND)=3332.935 E(ANGL)=2570.300 | | E(DIHE)=1847.474 E(IMPR)=169.950 E(VDW )=741.024 E(ELEC)=-21414.990 | | E(HARM)=0.000 E(CDIH)=24.147 E(NCS )=0.000 E(NOE )=96.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=714.442 E(kin)=88.747 temperature=5.086 | | Etotal =667.602 grad(E)=0.705 E(BOND)=91.617 E(ANGL)=119.864 | | E(DIHE)=25.279 E(IMPR)=14.572 E(VDW )=397.847 E(ELEC)=876.984 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=11.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3434.788 E(kin)=8774.258 temperature=502.837 | | Etotal =-12209.046 grad(E)=35.465 E(BOND)=3348.572 E(ANGL)=2598.003 | | E(DIHE)=1826.069 E(IMPR)=175.212 E(VDW )=631.042 E(ELEC)=-20894.709 | | E(HARM)=0.000 E(CDIH)=32.763 E(NCS )=0.000 E(NOE )=74.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3487.314 E(kin)=8724.963 temperature=500.012 | | Etotal =-12212.277 grad(E)=35.860 E(BOND)=3349.675 E(ANGL)=2620.783 | | E(DIHE)=1842.288 E(IMPR)=186.255 E(VDW )=665.453 E(ELEC)=-20994.816 | | E(HARM)=0.000 E(CDIH)=24.448 E(NCS )=0.000 E(NOE )=93.638 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.043 E(kin)=62.779 temperature=3.598 | | Etotal =64.968 grad(E)=0.339 E(BOND)=61.140 E(ANGL)=41.452 | | E(DIHE)=7.371 E(IMPR)=3.622 E(VDW )=34.870 E(ELEC)=79.448 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=8.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3903.431 E(kin)=8693.768 temperature=498.224 | | Etotal =-12597.200 grad(E)=35.724 E(BOND)=3334.330 E(ANGL)=2574.507 | | E(DIHE)=1847.042 E(IMPR)=171.309 E(VDW )=734.726 E(ELEC)=-21379.976 | | E(HARM)=0.000 E(CDIH)=24.172 E(NCS )=0.000 E(NOE )=96.691 | | 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 600 steps ----------------------- | E(kin)+E(total)=695.472 E(kin)=87.388 temperature=5.008 | | Etotal =649.902 grad(E)=0.683 E(BOND)=89.594 E(ANGL)=116.224 | | E(DIHE)=24.338 E(IMPR)=14.699 E(VDW )=381.615 E(ELEC)=847.951 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=11.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3295.930 E(kin)=8657.381 temperature=496.139 | | Etotal =-11953.311 grad(E)=35.943 E(BOND)=3367.062 E(ANGL)=2687.950 | | E(DIHE)=1849.519 E(IMPR)=181.877 E(VDW )=637.940 E(ELEC)=-20812.875 | | E(HARM)=0.000 E(CDIH)=26.223 E(NCS )=0.000 E(NOE )=108.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3392.507 E(kin)=8705.578 temperature=498.901 | | Etotal =-12098.084 grad(E)=35.860 E(BOND)=3341.704 E(ANGL)=2622.034 | | E(DIHE)=1824.780 E(IMPR)=184.409 E(VDW )=601.630 E(ELEC)=-20797.524 | | E(HARM)=0.000 E(CDIH)=25.558 E(NCS )=0.000 E(NOE )=99.324 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.271 E(kin)=37.961 temperature=2.175 | | Etotal =64.339 grad(E)=0.160 E(BOND)=48.296 E(ANGL)=51.473 | | E(DIHE)=9.385 E(IMPR)=7.492 E(VDW )=21.409 E(ELEC)=42.152 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=12.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3864.129 E(kin)=8694.677 temperature=498.276 | | Etotal =-12558.806 grad(E)=35.734 E(BOND)=3334.897 E(ANGL)=2578.163 | | E(DIHE)=1845.329 E(IMPR)=172.317 E(VDW )=724.488 E(ELEC)=-21335.172 | | E(HARM)=0.000 E(CDIH)=24.278 E(NCS )=0.000 E(NOE )=96.893 | | E(COUP)=0.000 E(CARB)=0.000 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)=682.009 E(kin)=84.675 temperature=4.853 | | Etotal =638.662 grad(E)=0.659 E(BOND)=87.137 E(ANGL)=113.283 | | E(DIHE)=24.264 E(IMPR)=14.695 E(VDW )=368.403 E(ELEC)=829.420 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=11.330 | | 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 729434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3320.945 E(kin)=8722.645 temperature=499.879 | | Etotal =-12043.590 grad(E)=35.734 E(BOND)=3392.701 E(ANGL)=2633.870 | | E(DIHE)=1835.693 E(IMPR)=207.752 E(VDW )=636.610 E(ELEC)=-20866.111 | | E(HARM)=0.000 E(CDIH)=21.905 E(NCS )=0.000 E(NOE )=93.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3324.045 E(kin)=8729.506 temperature=500.272 | | Etotal =-12053.551 grad(E)=35.938 E(BOND)=3354.513 E(ANGL)=2627.029 | | E(DIHE)=1834.887 E(IMPR)=186.910 E(VDW )=580.847 E(ELEC)=-20760.720 | | E(HARM)=0.000 E(CDIH)=23.911 E(NCS )=0.000 E(NOE )=99.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.243 E(kin)=58.984 temperature=3.380 | | Etotal =66.727 grad(E)=0.268 E(BOND)=63.838 E(ANGL)=37.049 | | E(DIHE)=8.247 E(IMPR)=6.946 E(VDW )=44.972 E(ELEC)=47.816 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=9.744 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3825.552 E(kin)=8697.165 temperature=498.418 | | Etotal =-12522.717 grad(E)=35.749 E(BOND)=3336.298 E(ANGL)=2581.653 | | E(DIHE)=1844.583 E(IMPR)=173.359 E(VDW )=714.228 E(ELEC)=-21294.139 | | E(HARM)=0.000 E(CDIH)=24.252 E(NCS )=0.000 E(NOE )=97.049 | | E(COUP)=0.000 E(CARB)=0.000 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)=671.848 E(kin)=83.587 temperature=4.790 | | Etotal =629.289 grad(E)=0.641 E(BOND)=85.832 E(ANGL)=110.331 | | E(DIHE)=23.639 E(IMPR)=14.768 E(VDW )=357.126 E(ELEC)=812.926 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=11.238 | | 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 730501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3395.348 E(kin)=8687.491 temperature=497.864 | | Etotal =-12082.839 grad(E)=35.978 E(BOND)=3434.710 E(ANGL)=2616.990 | | E(DIHE)=1822.538 E(IMPR)=188.404 E(VDW )=609.048 E(ELEC)=-20879.359 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=108.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3359.856 E(kin)=8733.907 temperature=500.524 | | Etotal =-12093.763 grad(E)=35.878 E(BOND)=3346.992 E(ANGL)=2638.925 | | E(DIHE)=1836.095 E(IMPR)=188.482 E(VDW )=622.237 E(ELEC)=-20849.197 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=101.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.075 E(kin)=53.148 temperature=3.046 | | Etotal =58.624 grad(E)=0.251 E(BOND)=70.143 E(ANGL)=41.721 | | E(DIHE)=8.309 E(IMPR)=8.503 E(VDW )=19.309 E(ELEC)=50.009 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=6.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3794.505 E(kin)=8699.614 temperature=498.559 | | Etotal =-12494.120 grad(E)=35.757 E(BOND)=3337.011 E(ANGL)=2585.471 | | E(DIHE)=1844.017 E(IMPR)=174.367 E(VDW )=708.095 E(ELEC)=-21264.477 | | E(HARM)=0.000 E(CDIH)=24.082 E(NCS )=0.000 E(NOE )=97.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=659.432 E(kin)=82.421 temperature=4.723 | | Etotal =617.480 grad(E)=0.624 E(BOND)=84.918 E(ANGL)=108.081 | | E(DIHE)=23.035 E(IMPR)=14.920 E(VDW )=345.815 E(ELEC)=793.270 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=11.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3498.106 E(kin)=8828.014 temperature=505.917 | | Etotal =-12326.120 grad(E)=35.659 E(BOND)=3377.297 E(ANGL)=2570.960 | | E(DIHE)=1803.393 E(IMPR)=191.256 E(VDW )=630.290 E(ELEC)=-21008.166 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=96.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.822 E(kin)=8741.483 temperature=500.958 | | Etotal =-12186.305 grad(E)=35.763 E(BOND)=3332.513 E(ANGL)=2589.026 | | E(DIHE)=1820.963 E(IMPR)=188.929 E(VDW )=640.944 E(ELEC)=-20883.693 | | E(HARM)=0.000 E(CDIH)=23.131 E(NCS )=0.000 E(NOE )=101.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.689 E(kin)=61.206 temperature=3.508 | | Etotal =63.080 grad(E)=0.191 E(BOND)=63.238 E(ANGL)=35.232 | | E(DIHE)=10.889 E(IMPR)=5.264 E(VDW )=15.074 E(ELEC)=51.506 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3772.650 E(kin)=8702.231 temperature=498.709 | | Etotal =-12474.881 grad(E)=35.758 E(BOND)=3336.730 E(ANGL)=2585.694 | | E(DIHE)=1842.577 E(IMPR)=175.278 E(VDW )=703.898 E(ELEC)=-21240.678 | | E(HARM)=0.000 E(CDIH)=24.022 E(NCS )=0.000 E(NOE )=97.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=644.104 E(kin)=81.887 temperature=4.693 | | Etotal =602.704 grad(E)=0.606 E(BOND)=83.735 E(ANGL)=105.022 | | E(DIHE)=23.152 E(IMPR)=14.928 E(VDW )=335.249 E(ELEC)=773.699 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=10.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3576.186 E(kin)=8766.732 temperature=502.405 | | Etotal =-12342.919 grad(E)=35.257 E(BOND)=3338.476 E(ANGL)=2514.123 | | E(DIHE)=1824.998 E(IMPR)=172.175 E(VDW )=626.577 E(ELEC)=-20938.123 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=102.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3499.610 E(kin)=8730.820 temperature=500.347 | | Etotal =-12230.430 grad(E)=35.711 E(BOND)=3324.467 E(ANGL)=2623.777 | | E(DIHE)=1806.101 E(IMPR)=188.204 E(VDW )=699.758 E(ELEC)=-20986.355 | | E(HARM)=0.000 E(CDIH)=22.677 E(NCS )=0.000 E(NOE )=90.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.863 E(kin)=76.324 temperature=4.374 | | Etotal =90.264 grad(E)=0.288 E(BOND)=62.870 E(ANGL)=45.092 | | E(DIHE)=8.684 E(IMPR)=8.651 E(VDW )=39.401 E(ELEC)=66.367 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=6.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3756.589 E(kin)=8703.913 temperature=498.805 | | Etotal =-12460.502 grad(E)=35.755 E(BOND)=3336.009 E(ANGL)=2587.934 | | E(DIHE)=1840.431 E(IMPR)=176.038 E(VDW )=703.655 E(ELEC)=-21225.717 | | E(HARM)=0.000 E(CDIH)=23.943 E(NCS )=0.000 E(NOE )=97.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=628.302 E(kin)=81.848 temperature=4.691 | | Etotal =587.939 grad(E)=0.592 E(BOND)=82.704 E(ANGL)=102.863 | | E(DIHE)=24.137 E(IMPR)=14.946 E(VDW )=325.382 E(ELEC)=753.152 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=10.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3508.755 E(kin)=8685.413 temperature=497.745 | | Etotal =-12194.168 grad(E)=35.492 E(BOND)=3326.837 E(ANGL)=2604.210 | | E(DIHE)=1833.874 E(IMPR)=183.328 E(VDW )=573.807 E(ELEC)=-20817.113 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=83.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.540 E(kin)=8715.253 temperature=499.455 | | Etotal =-12256.793 grad(E)=35.630 E(BOND)=3304.729 E(ANGL)=2591.921 | | E(DIHE)=1824.380 E(IMPR)=183.438 E(VDW )=619.388 E(ELEC)=-20901.464 | | E(HARM)=0.000 E(CDIH)=23.868 E(NCS )=0.000 E(NOE )=96.946 | | 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)=43.696 E(kin)=58.792 temperature=3.369 | | Etotal =72.306 grad(E)=0.319 E(BOND)=54.188 E(ANGL)=46.680 | | E(DIHE)=7.875 E(IMPR)=4.936 E(VDW )=41.928 E(ELEC)=84.127 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=12.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3744.642 E(kin)=8704.543 temperature=498.841 | | Etotal =-12449.185 grad(E)=35.748 E(BOND)=3334.271 E(ANGL)=2588.155 | | E(DIHE)=1839.539 E(IMPR)=176.449 E(VDW )=698.973 E(ELEC)=-21207.703 | | E(HARM)=0.000 E(CDIH)=23.939 E(NCS )=0.000 E(NOE )=97.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=612.670 E(kin)=80.781 temperature=4.629 | | Etotal =573.529 grad(E)=0.581 E(BOND)=81.697 E(ANGL)=100.573 | | E(DIHE)=23.815 E(IMPR)=14.670 E(VDW )=316.957 E(ELEC)=735.958 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=10.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3413.574 E(kin)=8618.156 temperature=493.891 | | Etotal =-12031.730 grad(E)=36.410 E(BOND)=3378.979 E(ANGL)=2659.342 | | E(DIHE)=1835.404 E(IMPR)=186.040 E(VDW )=490.998 E(ELEC)=-20700.953 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=98.231 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3436.009 E(kin)=8713.837 temperature=499.374 | | Etotal =-12149.847 grad(E)=35.825 E(BOND)=3320.097 E(ANGL)=2608.184 | | E(DIHE)=1834.260 E(IMPR)=183.800 E(VDW )=576.493 E(ELEC)=-20798.587 | | E(HARM)=0.000 E(CDIH)=22.758 E(NCS )=0.000 E(NOE )=103.147 | | 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)=33.435 E(kin)=63.917 temperature=3.663 | | Etotal =68.204 grad(E)=0.344 E(BOND)=60.850 E(ANGL)=54.212 | | E(DIHE)=10.757 E(IMPR)=6.438 E(VDW )=31.224 E(ELEC)=55.594 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=11.052 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3728.398 E(kin)=8705.032 temperature=498.869 | | Etotal =-12433.430 grad(E)=35.752 E(BOND)=3333.525 E(ANGL)=2589.209 | | E(DIHE)=1839.261 E(IMPR)=176.836 E(VDW )=692.527 E(ELEC)=-21186.171 | | E(HARM)=0.000 E(CDIH)=23.877 E(NCS )=0.000 E(NOE )=97.506 | | E(COUP)=0.000 E(CARB)=0.000 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)=600.348 E(kin)=80.009 temperature=4.585 | | Etotal =562.438 grad(E)=0.571 E(BOND)=80.796 E(ANGL)=98.779 | | E(DIHE)=23.341 E(IMPR)=14.448 E(VDW )=309.796 E(ELEC)=722.243 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=10.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3285.635 E(kin)=8813.044 temperature=505.059 | | Etotal =-12098.679 grad(E)=35.858 E(BOND)=3219.886 E(ANGL)=2716.873 | | E(DIHE)=1826.587 E(IMPR)=190.804 E(VDW )=533.748 E(ELEC)=-20726.266 | | E(HARM)=0.000 E(CDIH)=26.592 E(NCS )=0.000 E(NOE )=113.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3362.861 E(kin)=8713.003 temperature=499.326 | | Etotal =-12075.864 grad(E)=35.837 E(BOND)=3324.901 E(ANGL)=2646.418 | | E(DIHE)=1825.215 E(IMPR)=193.372 E(VDW )=548.619 E(ELEC)=-20732.206 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=97.342 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.626 E(kin)=49.976 temperature=2.864 | | Etotal =60.824 grad(E)=0.274 E(BOND)=76.202 E(ANGL)=43.836 | | E(DIHE)=7.845 E(IMPR)=5.650 E(VDW )=46.902 E(ELEC)=54.572 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3710.121 E(kin)=8705.430 temperature=498.892 | | Etotal =-12415.552 grad(E)=35.756 E(BOND)=3333.094 E(ANGL)=2592.070 | | E(DIHE)=1838.559 E(IMPR)=177.663 E(VDW )=685.331 E(ELEC)=-21163.473 | | E(HARM)=0.000 E(CDIH)=23.707 E(NCS )=0.000 E(NOE )=97.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=590.593 E(kin)=78.799 temperature=4.516 | | Etotal =553.875 grad(E)=0.560 E(BOND)=80.595 E(ANGL)=97.575 | | E(DIHE)=23.022 E(IMPR)=14.591 E(VDW )=303.757 E(ELEC)=710.979 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=10.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3427.826 E(kin)=8759.934 temperature=502.016 | | Etotal =-12187.760 grad(E)=35.922 E(BOND)=3295.727 E(ANGL)=2572.876 | | E(DIHE)=1815.765 E(IMPR)=176.995 E(VDW )=575.172 E(ELEC)=-20733.054 | | E(HARM)=0.000 E(CDIH)=21.769 E(NCS )=0.000 E(NOE )=86.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3390.347 E(kin)=8741.253 temperature=500.945 | | Etotal =-12131.600 grad(E)=35.838 E(BOND)=3315.993 E(ANGL)=2606.375 | | E(DIHE)=1833.485 E(IMPR)=187.890 E(VDW )=536.944 E(ELEC)=-20732.403 | | E(HARM)=0.000 E(CDIH)=23.083 E(NCS )=0.000 E(NOE )=97.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.250 E(kin)=46.927 temperature=2.689 | | Etotal =60.562 grad(E)=0.193 E(BOND)=64.037 E(ANGL)=41.523 | | E(DIHE)=10.876 E(IMPR)=9.588 E(VDW )=24.517 E(ELEC)=62.165 | | E(HARM)=0.000 E(CDIH)=4.486 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3694.894 E(kin)=8707.136 temperature=498.990 | | Etotal =-12402.030 grad(E)=35.760 E(BOND)=3332.279 E(ANGL)=2592.751 | | E(DIHE)=1838.317 E(IMPR)=178.150 E(VDW )=678.265 E(ELEC)=-21142.946 | | E(HARM)=0.000 E(CDIH)=23.677 E(NCS )=0.000 E(NOE )=97.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=580.472 E(kin)=77.953 temperature=4.467 | | Etotal =544.059 grad(E)=0.549 E(BOND)=79.967 E(ANGL)=95.702 | | E(DIHE)=22.618 E(IMPR)=14.556 E(VDW )=298.164 E(ELEC)=700.023 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=10.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3464.706 E(kin)=8814.522 temperature=505.144 | | Etotal =-12279.228 grad(E)=35.591 E(BOND)=3216.695 E(ANGL)=2512.441 | | E(DIHE)=1817.437 E(IMPR)=194.035 E(VDW )=603.119 E(ELEC)=-20729.423 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=92.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3392.758 E(kin)=8730.332 temperature=500.319 | | Etotal =-12123.089 grad(E)=35.786 E(BOND)=3317.961 E(ANGL)=2567.208 | | E(DIHE)=1824.599 E(IMPR)=200.401 E(VDW )=604.901 E(ELEC)=-20745.940 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=88.038 | | 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)=56.255 E(kin)=67.637 temperature=3.876 | | Etotal =85.996 grad(E)=0.178 E(BOND)=63.962 E(ANGL)=36.842 | | E(DIHE)=5.619 E(IMPR)=8.031 E(VDW )=12.820 E(ELEC)=63.069 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=8.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3681.160 E(kin)=8708.191 temperature=499.050 | | Etotal =-12389.351 grad(E)=35.761 E(BOND)=3331.628 E(ANGL)=2591.590 | | E(DIHE)=1837.694 E(IMPR)=179.161 E(VDW )=674.931 E(ELEC)=-21124.900 | | E(HARM)=0.000 E(CDIH)=23.498 E(NCS )=0.000 E(NOE )=97.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=570.733 E(kin)=77.665 temperature=4.451 | | Etotal =535.031 grad(E)=0.537 E(BOND)=79.366 E(ANGL)=93.982 | | E(DIHE)=22.314 E(IMPR)=15.055 E(VDW )=291.722 E(ELEC)=689.041 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=10.801 | | 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 739649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3452.898 E(kin)=8649.899 temperature=495.710 | | Etotal =-12102.797 grad(E)=35.674 E(BOND)=3233.930 E(ANGL)=2586.548 | | E(DIHE)=1794.887 E(IMPR)=181.431 E(VDW )=653.283 E(ELEC)=-20672.206 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=99.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3536.567 E(kin)=8718.482 temperature=499.640 | | Etotal =-12255.050 grad(E)=35.617 E(BOND)=3280.664 E(ANGL)=2533.037 | | E(DIHE)=1803.099 E(IMPR)=182.146 E(VDW )=608.715 E(ELEC)=-20779.020 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=97.650 | | 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)=44.909 E(kin)=58.190 temperature=3.335 | | Etotal =74.567 grad(E)=0.166 E(BOND)=65.615 E(ANGL)=46.244 | | E(DIHE)=12.556 E(IMPR)=4.089 E(VDW )=34.327 E(ELEC)=60.542 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=7.042 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3674.874 E(kin)=8708.638 temperature=499.076 | | Etotal =-12383.512 grad(E)=35.755 E(BOND)=3329.413 E(ANGL)=2589.044 | | E(DIHE)=1836.190 E(IMPR)=179.291 E(VDW )=672.052 E(ELEC)=-21109.862 | | E(HARM)=0.000 E(CDIH)=23.288 E(NCS )=0.000 E(NOE )=97.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=559.045 E(kin)=76.949 temperature=4.410 | | Etotal =524.217 grad(E)=0.528 E(BOND)=79.500 E(ANGL)=93.189 | | E(DIHE)=23.085 E(IMPR)=14.762 E(VDW )=285.719 E(ELEC)=677.694 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=10.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3570.949 E(kin)=8710.291 temperature=499.171 | | Etotal =-12281.239 grad(E)=35.469 E(BOND)=3256.196 E(ANGL)=2617.809 | | E(DIHE)=1813.913 E(IMPR)=195.906 E(VDW )=646.451 E(ELEC)=-20906.583 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=85.301 | | 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)=-3438.844 E(kin)=8741.920 temperature=500.983 | | Etotal =-12180.764 grad(E)=35.696 E(BOND)=3306.588 E(ANGL)=2577.420 | | E(DIHE)=1817.699 E(IMPR)=191.976 E(VDW )=600.869 E(ELEC)=-20789.105 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=92.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.470 E(kin)=49.090 temperature=2.813 | | Etotal =85.525 grad(E)=0.223 E(BOND)=58.244 E(ANGL)=23.768 | | E(DIHE)=8.340 E(IMPR)=8.936 E(VDW )=28.338 E(ELEC)=98.741 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=9.276 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3665.039 E(kin)=8710.025 temperature=499.155 | | Etotal =-12375.064 grad(E)=35.753 E(BOND)=3328.462 E(ANGL)=2588.560 | | E(DIHE)=1835.419 E(IMPR)=179.820 E(VDW )=669.086 E(ELEC)=-21096.497 | | E(HARM)=0.000 E(CDIH)=23.197 E(NCS )=0.000 E(NOE )=96.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=549.428 E(kin)=76.283 temperature=4.372 | | Etotal =515.072 grad(E)=0.519 E(BOND)=78.861 E(ANGL)=91.385 | | E(DIHE)=22.962 E(IMPR)=14.784 E(VDW )=280.124 E(ELEC)=666.819 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=10.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3454.580 E(kin)=8657.697 temperature=496.157 | | Etotal =-12112.277 grad(E)=35.778 E(BOND)=3265.100 E(ANGL)=2690.958 | | E(DIHE)=1816.014 E(IMPR)=189.098 E(VDW )=601.599 E(ELEC)=-20775.461 | | E(HARM)=0.000 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=81.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3512.086 E(kin)=8709.003 temperature=499.097 | | Etotal =-12221.088 grad(E)=35.610 E(BOND)=3288.698 E(ANGL)=2585.350 | | E(DIHE)=1816.419 E(IMPR)=187.532 E(VDW )=605.533 E(ELEC)=-20816.562 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=89.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.726 E(kin)=45.762 temperature=2.623 | | Etotal =53.096 grad(E)=0.195 E(BOND)=57.081 E(ANGL)=39.917 | | E(DIHE)=6.489 E(IMPR)=4.332 E(VDW )=13.081 E(ELEC)=55.237 | | E(HARM)=0.000 E(CDIH)=5.934 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3658.921 E(kin)=8709.984 temperature=499.153 | | Etotal =-12368.905 grad(E)=35.747 E(BOND)=3326.871 E(ANGL)=2588.431 | | E(DIHE)=1834.659 E(IMPR)=180.128 E(VDW )=666.544 E(ELEC)=-21085.299 | | E(HARM)=0.000 E(CDIH)=23.157 E(NCS )=0.000 E(NOE )=96.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=539.194 E(kin)=75.300 temperature=4.315 | | Etotal =505.679 grad(E)=0.510 E(BOND)=78.494 E(ANGL)=89.896 | | E(DIHE)=22.841 E(IMPR)=14.590 E(VDW )=274.760 E(ELEC)=655.738 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=10.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3485.506 E(kin)=8737.433 temperature=500.726 | | Etotal =-12222.939 grad(E)=35.649 E(BOND)=3229.527 E(ANGL)=2624.452 | | E(DIHE)=1817.175 E(IMPR)=183.362 E(VDW )=498.283 E(ELEC)=-20691.166 | | E(HARM)=0.000 E(CDIH)=22.209 E(NCS )=0.000 E(NOE )=93.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3480.120 E(kin)=8730.877 temperature=500.350 | | Etotal =-12210.997 grad(E)=35.674 E(BOND)=3293.550 E(ANGL)=2569.005 | | E(DIHE)=1818.739 E(IMPR)=184.335 E(VDW )=564.776 E(ELEC)=-20762.571 | | E(HARM)=0.000 E(CDIH)=23.000 E(NCS )=0.000 E(NOE )=98.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.137 E(kin)=53.475 temperature=3.065 | | Etotal =53.137 grad(E)=0.222 E(BOND)=56.097 E(ANGL)=34.312 | | E(DIHE)=8.709 E(IMPR)=3.675 E(VDW )=25.728 E(ELEC)=40.193 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=13.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3652.044 E(kin)=8710.788 temperature=499.199 | | Etotal =-12362.832 grad(E)=35.744 E(BOND)=3325.589 E(ANGL)=2587.684 | | E(DIHE)=1834.047 E(IMPR)=180.290 E(VDW )=662.629 E(ELEC)=-21072.887 | | E(HARM)=0.000 E(CDIH)=23.151 E(NCS )=0.000 E(NOE )=96.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=529.861 E(kin)=74.687 temperature=4.280 | | Etotal =496.897 grad(E)=0.503 E(BOND)=78.016 E(ANGL)=88.486 | | E(DIHE)=22.670 E(IMPR)=14.348 E(VDW )=270.181 E(ELEC)=646.041 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=10.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3569.083 E(kin)=8727.298 temperature=500.145 | | Etotal =-12296.380 grad(E)=35.767 E(BOND)=3256.279 E(ANGL)=2525.339 | | E(DIHE)=1840.000 E(IMPR)=184.048 E(VDW )=662.262 E(ELEC)=-20890.192 | | E(HARM)=0.000 E(CDIH)=28.566 E(NCS )=0.000 E(NOE )=97.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3550.771 E(kin)=8734.503 temperature=500.558 | | Etotal =-12285.274 grad(E)=35.686 E(BOND)=3277.327 E(ANGL)=2533.341 | | E(DIHE)=1826.584 E(IMPR)=182.267 E(VDW )=574.496 E(ELEC)=-20798.046 | | E(HARM)=0.000 E(CDIH)=25.049 E(NCS )=0.000 E(NOE )=93.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.716 E(kin)=45.217 temperature=2.591 | | Etotal =47.020 grad(E)=0.152 E(BOND)=70.687 E(ANGL)=38.478 | | E(DIHE)=9.587 E(IMPR)=3.179 E(VDW )=61.371 E(ELEC)=64.550 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.908 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3648.293 E(kin)=8711.666 temperature=499.249 | | Etotal =-12359.959 grad(E)=35.742 E(BOND)=3323.802 E(ANGL)=2585.672 | | E(DIHE)=1833.771 E(IMPR)=180.363 E(VDW )=659.365 E(ELEC)=-21062.707 | | E(HARM)=0.000 E(CDIH)=23.221 E(NCS )=0.000 E(NOE )=96.554 | | 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 1350 steps ----------------------- | E(kin)+E(total)=520.344 E(kin)=73.942 temperature=4.237 | | Etotal =487.912 grad(E)=0.494 E(BOND)=78.289 E(ANGL)=87.749 | | E(DIHE)=22.367 E(IMPR)=14.098 E(VDW )=265.915 E(ELEC)=636.206 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=10.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3517.460 E(kin)=8776.199 temperature=502.948 | | Etotal =-12293.659 grad(E)=35.502 E(BOND)=3208.566 E(ANGL)=2521.063 | | E(DIHE)=1819.128 E(IMPR)=178.723 E(VDW )=625.477 E(ELEC)=-20759.048 | | E(HARM)=0.000 E(CDIH)=27.181 E(NCS )=0.000 E(NOE )=85.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3594.843 E(kin)=8719.268 temperature=499.685 | | Etotal =-12314.110 grad(E)=35.613 E(BOND)=3285.554 E(ANGL)=2506.709 | | E(DIHE)=1827.441 E(IMPR)=186.938 E(VDW )=642.671 E(ELEC)=-20878.396 | | E(HARM)=0.000 E(CDIH)=21.997 E(NCS )=0.000 E(NOE )=92.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.946 E(kin)=53.612 temperature=3.072 | | Etotal =63.938 grad(E)=0.137 E(BOND)=63.159 E(ANGL)=35.080 | | E(DIHE)=8.460 E(IMPR)=4.265 E(VDW )=23.594 E(ELEC)=68.026 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=6.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3646.384 E(kin)=8711.937 temperature=499.265 | | Etotal =-12358.322 grad(E)=35.737 E(BOND)=3322.436 E(ANGL)=2582.852 | | E(DIHE)=1833.545 E(IMPR)=180.598 E(VDW )=658.769 E(ELEC)=-21056.125 | | E(HARM)=0.000 E(CDIH)=23.178 E(NCS )=0.000 E(NOE )=96.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=511.109 E(kin)=73.326 temperature=4.202 | | Etotal =479.348 grad(E)=0.487 E(BOND)=78.122 E(ANGL)=87.656 | | E(DIHE)=22.053 E(IMPR)=13.921 E(VDW )=261.180 E(ELEC)=625.810 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3495.859 E(kin)=8698.044 temperature=498.469 | | Etotal =-12193.903 grad(E)=35.830 E(BOND)=3310.322 E(ANGL)=2540.936 | | E(DIHE)=1825.911 E(IMPR)=188.318 E(VDW )=526.131 E(ELEC)=-20717.067 | | E(HARM)=0.000 E(CDIH)=20.734 E(NCS )=0.000 E(NOE )=110.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3429.936 E(kin)=8722.519 temperature=499.871 | | Etotal =-12152.455 grad(E)=35.693 E(BOND)=3290.215 E(ANGL)=2565.263 | | E(DIHE)=1825.020 E(IMPR)=192.268 E(VDW )=544.030 E(ELEC)=-20692.867 | | E(HARM)=0.000 E(CDIH)=23.675 E(NCS )=0.000 E(NOE )=99.940 | | 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)=46.900 E(kin)=58.787 temperature=3.369 | | Etotal =66.708 grad(E)=0.166 E(BOND)=66.588 E(ANGL)=47.809 | | E(DIHE)=9.288 E(IMPR)=7.485 E(VDW )=31.900 E(ELEC)=50.352 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=14.867 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3638.921 E(kin)=8712.302 temperature=499.286 | | Etotal =-12351.223 grad(E)=35.736 E(BOND)=3321.325 E(ANGL)=2582.245 | | E(DIHE)=1833.251 E(IMPR)=181.000 E(VDW )=654.812 E(ELEC)=-21043.599 | | E(HARM)=0.000 E(CDIH)=23.195 E(NCS )=0.000 E(NOE )=96.548 | | 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 1450 steps ----------------------- | E(kin)+E(total)=503.845 E(kin)=72.899 temperature=4.178 | | Etotal =472.669 grad(E)=0.479 E(BOND)=77.975 E(ANGL)=86.647 | | E(DIHE)=21.794 E(IMPR)=13.913 E(VDW )=257.558 E(ELEC)=618.558 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=10.796 | | 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 745856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3585.492 E(kin)=8735.075 temperature=500.591 | | Etotal =-12320.567 grad(E)=35.299 E(BOND)=3256.602 E(ANGL)=2563.925 | | E(DIHE)=1818.714 E(IMPR)=186.951 E(VDW )=612.382 E(ELEC)=-20877.432 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=101.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.470 E(kin)=8735.835 temperature=500.635 | | Etotal =-12229.305 grad(E)=35.543 E(BOND)=3265.149 E(ANGL)=2586.817 | | E(DIHE)=1822.961 E(IMPR)=187.709 E(VDW )=576.569 E(ELEC)=-20789.704 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=100.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.327 E(kin)=44.795 temperature=2.567 | | Etotal =64.288 grad(E)=0.224 E(BOND)=57.523 E(ANGL)=35.421 | | E(DIHE)=6.891 E(IMPR)=3.941 E(VDW )=33.741 E(ELEC)=76.897 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=5.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3634.072 E(kin)=8713.087 temperature=499.331 | | Etotal =-12347.159 grad(E)=35.729 E(BOND)=3319.452 E(ANGL)=2582.397 | | E(DIHE)=1832.908 E(IMPR)=181.224 E(VDW )=652.204 E(ELEC)=-21035.136 | | E(HARM)=0.000 E(CDIH)=23.117 E(NCS )=0.000 E(NOE )=96.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=496.109 E(kin)=72.262 temperature=4.141 | | Etotal =465.387 grad(E)=0.474 E(BOND)=78.035 E(ANGL)=85.440 | | E(DIHE)=21.544 E(IMPR)=13.751 E(VDW )=253.693 E(ELEC)=610.028 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=10.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3549.785 E(kin)=8701.266 temperature=498.653 | | Etotal =-12251.051 grad(E)=35.528 E(BOND)=3318.948 E(ANGL)=2541.342 | | E(DIHE)=1832.648 E(IMPR)=200.954 E(VDW )=656.180 E(ELEC)=-20913.428 | | E(HARM)=0.000 E(CDIH)=30.530 E(NCS )=0.000 E(NOE )=81.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3547.368 E(kin)=8719.347 temperature=499.690 | | Etotal =-12266.715 grad(E)=35.463 E(BOND)=3244.950 E(ANGL)=2555.839 | | E(DIHE)=1831.655 E(IMPR)=188.668 E(VDW )=684.313 E(ELEC)=-20892.769 | | E(HARM)=0.000 E(CDIH)=24.053 E(NCS )=0.000 E(NOE )=96.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.524 E(kin)=39.770 temperature=2.279 | | Etotal =36.836 grad(E)=0.102 E(BOND)=46.544 E(ANGL)=35.006 | | E(DIHE)=8.801 E(IMPR)=5.352 E(VDW )=28.793 E(ELEC)=48.291 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=9.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3631.275 E(kin)=8713.289 temperature=499.342 | | Etotal =-12344.564 grad(E)=35.721 E(BOND)=3317.049 E(ANGL)=2581.541 | | E(DIHE)=1832.867 E(IMPR)=181.464 E(VDW )=653.240 E(ELEC)=-21030.543 | | E(HARM)=0.000 E(CDIH)=23.147 E(NCS )=0.000 E(NOE )=96.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=488.292 E(kin)=71.454 temperature=4.095 | | Etotal =458.088 grad(E)=0.469 E(BOND)=78.334 E(ANGL)=84.416 | | E(DIHE)=21.254 E(IMPR)=13.625 E(VDW )=249.685 E(ELEC)=600.698 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3495.043 E(kin)=8678.623 temperature=497.356 | | Etotal =-12173.666 grad(E)=35.534 E(BOND)=3236.091 E(ANGL)=2559.588 | | E(DIHE)=1826.363 E(IMPR)=186.016 E(VDW )=595.656 E(ELEC)=-20686.135 | | E(HARM)=0.000 E(CDIH)=31.214 E(NCS )=0.000 E(NOE )=77.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.644 E(kin)=8717.557 temperature=499.587 | | Etotal =-12276.201 grad(E)=35.384 E(BOND)=3233.475 E(ANGL)=2531.673 | | E(DIHE)=1817.553 E(IMPR)=185.212 E(VDW )=556.379 E(ELEC)=-20718.750 | | E(HARM)=0.000 E(CDIH)=23.499 E(NCS )=0.000 E(NOE )=94.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.392 E(kin)=44.740 temperature=2.564 | | Etotal =52.696 grad(E)=0.143 E(BOND)=61.091 E(ANGL)=36.582 | | E(DIHE)=8.623 E(IMPR)=8.332 E(VDW )=54.739 E(ELEC)=90.239 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=12.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3629.006 E(kin)=8713.422 temperature=499.350 | | Etotal =-12342.428 grad(E)=35.710 E(BOND)=3314.437 E(ANGL)=2579.982 | | E(DIHE)=1832.389 E(IMPR)=181.581 E(VDW )=650.213 E(ELEC)=-21020.800 | | E(HARM)=0.000 E(CDIH)=23.158 E(NCS )=0.000 E(NOE )=96.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=480.786 E(kin)=70.775 temperature=4.056 | | Etotal =451.127 grad(E)=0.466 E(BOND)=79.199 E(ANGL)=83.788 | | E(DIHE)=21.143 E(IMPR)=13.507 E(VDW )=246.520 E(ELEC)=593.936 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3461.022 E(kin)=8753.958 temperature=501.673 | | Etotal =-12214.980 grad(E)=35.347 E(BOND)=3258.622 E(ANGL)=2462.610 | | E(DIHE)=1808.080 E(IMPR)=187.222 E(VDW )=559.628 E(ELEC)=-20610.794 | | E(HARM)=0.000 E(CDIH)=28.958 E(NCS )=0.000 E(NOE )=90.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3487.291 E(kin)=8722.283 temperature=499.858 | | Etotal =-12209.574 grad(E)=35.397 E(BOND)=3226.271 E(ANGL)=2543.382 | | E(DIHE)=1808.557 E(IMPR)=190.388 E(VDW )=562.602 E(ELEC)=-20656.324 | | E(HARM)=0.000 E(CDIH)=23.109 E(NCS )=0.000 E(NOE )=92.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.828 E(kin)=41.609 temperature=2.385 | | Etotal =42.548 grad(E)=0.182 E(BOND)=58.008 E(ANGL)=29.812 | | E(DIHE)=8.562 E(IMPR)=2.840 E(VDW )=39.406 E(ELEC)=54.288 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=9.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3624.711 E(kin)=8713.690 temperature=499.366 | | Etotal =-12338.402 grad(E)=35.701 E(BOND)=3311.766 E(ANGL)=2578.873 | | E(DIHE)=1831.666 E(IMPR)=181.848 E(VDW )=647.558 E(ELEC)=-21009.755 | | E(HARM)=0.000 E(CDIH)=23.156 E(NCS )=0.000 E(NOE )=96.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=474.076 E(kin)=70.087 temperature=4.017 | | Etotal =444.884 grad(E)=0.463 E(BOND)=80.080 E(ANGL)=82.910 | | E(DIHE)=21.269 E(IMPR)=13.395 E(VDW )=243.317 E(ELEC)=588.271 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=10.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3398.570 E(kin)=8787.764 temperature=503.610 | | Etotal =-12186.333 grad(E)=35.213 E(BOND)=3269.169 E(ANGL)=2553.362 | | E(DIHE)=1829.484 E(IMPR)=187.051 E(VDW )=482.958 E(ELEC)=-20618.826 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=94.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3393.360 E(kin)=8718.259 temperature=499.627 | | Etotal =-12111.619 grad(E)=35.508 E(BOND)=3234.357 E(ANGL)=2548.965 | | E(DIHE)=1823.010 E(IMPR)=189.925 E(VDW )=482.109 E(ELEC)=-20505.802 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=95.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.310 E(kin)=49.511 temperature=2.837 | | Etotal =67.682 grad(E)=0.203 E(BOND)=55.885 E(ANGL)=37.462 | | E(DIHE)=8.803 E(IMPR)=3.887 E(VDW )=26.927 E(ELEC)=60.957 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=9.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3617.907 E(kin)=8713.825 temperature=499.373 | | Etotal =-12331.732 grad(E)=35.695 E(BOND)=3309.489 E(ANGL)=2577.994 | | E(DIHE)=1831.412 E(IMPR)=182.086 E(VDW )=642.692 E(ELEC)=-20994.933 | | E(HARM)=0.000 E(CDIH)=23.083 E(NCS )=0.000 E(NOE )=96.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=468.784 E(kin)=69.573 temperature=3.987 | | Etotal =440.117 grad(E)=0.459 E(BOND)=80.542 E(ANGL)=82.089 | | E(DIHE)=21.059 E(IMPR)=13.284 E(VDW )=241.381 E(ELEC)=585.870 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=10.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3486.122 E(kin)=8698.020 temperature=498.467 | | Etotal =-12184.142 grad(E)=35.396 E(BOND)=3273.704 E(ANGL)=2497.072 | | E(DIHE)=1832.974 E(IMPR)=182.588 E(VDW )=596.613 E(ELEC)=-20674.799 | | E(HARM)=0.000 E(CDIH)=17.295 E(NCS )=0.000 E(NOE )=90.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3451.412 E(kin)=8733.462 temperature=500.499 | | Etotal =-12184.875 grad(E)=35.408 E(BOND)=3237.758 E(ANGL)=2525.392 | | E(DIHE)=1832.223 E(IMPR)=190.774 E(VDW )=572.097 E(ELEC)=-20656.310 | | E(HARM)=0.000 E(CDIH)=21.086 E(NCS )=0.000 E(NOE )=92.105 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.781 E(kin)=42.020 temperature=2.408 | | Etotal =47.658 grad(E)=0.186 E(BOND)=53.080 E(ANGL)=31.134 | | E(DIHE)=10.036 E(IMPR)=4.975 E(VDW )=50.689 E(ELEC)=55.765 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=8.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3613.150 E(kin)=8714.386 temperature=499.405 | | Etotal =-12327.536 grad(E)=35.687 E(BOND)=3307.439 E(ANGL)=2576.491 | | E(DIHE)=1831.435 E(IMPR)=182.334 E(VDW )=640.675 E(ELEC)=-20985.258 | | E(HARM)=0.000 E(CDIH)=23.026 E(NCS )=0.000 E(NOE )=96.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=462.898 E(kin)=69.016 temperature=3.955 | | Etotal =434.548 grad(E)=0.456 E(BOND)=80.778 E(ANGL)=81.551 | | E(DIHE)=20.826 E(IMPR)=13.199 E(VDW )=238.352 E(ELEC)=580.266 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=10.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3426.199 E(kin)=8604.417 temperature=493.103 | | Etotal =-12030.616 grad(E)=35.771 E(BOND)=3242.143 E(ANGL)=2598.689 | | E(DIHE)=1814.808 E(IMPR)=200.860 E(VDW )=516.079 E(ELEC)=-20527.253 | | E(HARM)=0.000 E(CDIH)=30.525 E(NCS )=0.000 E(NOE )=93.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3453.471 E(kin)=8715.799 temperature=499.486 | | Etotal =-12169.270 grad(E)=35.382 E(BOND)=3230.485 E(ANGL)=2512.088 | | E(DIHE)=1827.221 E(IMPR)=185.087 E(VDW )=552.431 E(ELEC)=-20591.772 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=94.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.637 E(kin)=46.899 temperature=2.688 | | Etotal =49.544 grad(E)=0.190 E(BOND)=54.669 E(ANGL)=31.919 | | E(DIHE)=5.705 E(IMPR)=10.399 E(VDW )=45.397 E(ELEC)=46.351 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=10.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3608.714 E(kin)=8714.425 temperature=499.408 | | Etotal =-12323.139 grad(E)=35.678 E(BOND)=3305.302 E(ANGL)=2574.702 | | E(DIHE)=1831.318 E(IMPR)=182.410 E(VDW )=638.224 E(ELEC)=-20974.328 | | E(HARM)=0.000 E(CDIH)=22.952 E(NCS )=0.000 E(NOE )=96.281 | | E(COUP)=0.000 E(CARB)=0.000 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)=457.190 E(kin)=68.499 temperature=3.926 | | Etotal =429.339 grad(E)=0.453 E(BOND)=81.159 E(ANGL)=81.278 | | E(DIHE)=20.568 E(IMPR)=13.137 E(VDW )=235.587 E(ELEC)=575.844 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=10.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3504.266 E(kin)=8689.954 temperature=498.005 | | Etotal =-12194.221 grad(E)=35.443 E(BOND)=3233.784 E(ANGL)=2545.638 | | E(DIHE)=1802.168 E(IMPR)=186.955 E(VDW )=503.779 E(ELEC)=-20586.609 | | E(HARM)=0.000 E(CDIH)=29.584 E(NCS )=0.000 E(NOE )=90.481 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3449.792 E(kin)=8736.905 temperature=500.696 | | Etotal =-12186.697 grad(E)=35.363 E(BOND)=3230.439 E(ANGL)=2531.910 | | E(DIHE)=1812.776 E(IMPR)=197.825 E(VDW )=547.460 E(ELEC)=-20625.430 | | E(HARM)=0.000 E(CDIH)=20.962 E(NCS )=0.000 E(NOE )=97.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.169 E(kin)=59.539 temperature=3.412 | | Etotal =65.824 grad(E)=0.235 E(BOND)=63.900 E(ANGL)=40.841 | | E(DIHE)=8.790 E(IMPR)=6.864 E(VDW )=38.001 E(ELEC)=63.195 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=8.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3604.419 E(kin)=8715.033 temperature=499.442 | | Etotal =-12319.452 grad(E)=35.670 E(BOND)=3303.279 E(ANGL)=2573.545 | | E(DIHE)=1830.817 E(IMPR)=182.827 E(VDW )=635.771 E(ELEC)=-20964.898 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=96.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=451.747 E(kin)=68.369 temperature=3.918 | | Etotal =424.213 grad(E)=0.452 E(BOND)=81.648 E(ANGL)=80.752 | | E(DIHE)=20.561 E(IMPR)=13.246 E(VDW )=232.931 E(ELEC)=570.914 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=10.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3450.218 E(kin)=8680.694 temperature=497.475 | | Etotal =-12130.912 grad(E)=35.335 E(BOND)=3206.180 E(ANGL)=2531.724 | | E(DIHE)=1832.626 E(IMPR)=177.368 E(VDW )=483.535 E(ELEC)=-20475.078 | | E(HARM)=0.000 E(CDIH)=20.544 E(NCS )=0.000 E(NOE )=92.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3460.288 E(kin)=8717.484 temperature=499.583 | | Etotal =-12177.772 grad(E)=35.295 E(BOND)=3224.758 E(ANGL)=2530.906 | | E(DIHE)=1810.231 E(IMPR)=186.911 E(VDW )=521.682 E(ELEC)=-20564.528 | | E(HARM)=0.000 E(CDIH)=24.622 E(NCS )=0.000 E(NOE )=87.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.397 E(kin)=48.046 temperature=2.753 | | Etotal =51.424 grad(E)=0.157 E(BOND)=64.177 E(ANGL)=43.272 | | E(DIHE)=10.161 E(IMPR)=8.761 E(VDW )=31.636 E(ELEC)=58.219 | | E(HARM)=0.000 E(CDIH)=4.690 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3600.626 E(kin)=8715.097 temperature=499.446 | | Etotal =-12315.723 grad(E)=35.660 E(BOND)=3301.212 E(ANGL)=2572.423 | | E(DIHE)=1830.275 E(IMPR)=182.934 E(VDW )=632.769 E(ELEC)=-20954.362 | | E(HARM)=0.000 E(CDIH)=22.943 E(NCS )=0.000 E(NOE )=96.082 | | 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 1900 steps ----------------------- | E(kin)+E(total)=446.385 E(kin)=67.913 temperature=3.892 | | Etotal =419.291 grad(E)=0.451 E(BOND)=82.203 E(ANGL)=80.282 | | E(DIHE)=20.620 E(IMPR)=13.163 E(VDW )=230.627 E(ELEC)=567.065 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3240.424 E(kin)=8683.526 temperature=497.637 | | Etotal =-11923.950 grad(E)=35.617 E(BOND)=3245.654 E(ANGL)=2562.109 | | E(DIHE)=1850.909 E(IMPR)=185.785 E(VDW )=649.396 E(ELEC)=-20526.364 | | E(HARM)=0.000 E(CDIH)=16.077 E(NCS )=0.000 E(NOE )=92.484 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3369.951 E(kin)=8700.860 temperature=498.630 | | Etotal =-12070.811 grad(E)=35.302 E(BOND)=3226.456 E(ANGL)=2538.843 | | E(DIHE)=1845.657 E(IMPR)=186.806 E(VDW )=587.300 E(ELEC)=-20571.139 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=91.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.045 E(kin)=56.819 temperature=3.256 | | Etotal =83.286 grad(E)=0.254 E(BOND)=63.305 E(ANGL)=43.618 | | E(DIHE)=15.856 E(IMPR)=6.236 E(VDW )=83.877 E(ELEC)=80.037 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=11.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3594.711 E(kin)=8714.732 temperature=499.425 | | Etotal =-12309.444 grad(E)=35.651 E(BOND)=3299.295 E(ANGL)=2571.562 | | E(DIHE)=1830.670 E(IMPR)=183.034 E(VDW )=631.603 E(ELEC)=-20944.536 | | E(HARM)=0.000 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=95.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=442.213 E(kin)=67.689 temperature=3.879 | | Etotal =415.900 grad(E)=0.450 E(BOND)=82.623 E(ANGL)=79.730 | | E(DIHE)=20.656 E(IMPR)=13.046 E(VDW )=228.160 E(ELEC)=563.161 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3418.454 E(kin)=8732.489 temperature=500.443 | | Etotal =-12150.943 grad(E)=35.355 E(BOND)=3149.084 E(ANGL)=2575.250 | | E(DIHE)=1808.558 E(IMPR)=196.287 E(VDW )=556.926 E(ELEC)=-20562.585 | | E(HARM)=0.000 E(CDIH)=24.069 E(NCS )=0.000 E(NOE )=101.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3296.466 E(kin)=8747.838 temperature=501.322 | | Etotal =-12044.304 grad(E)=35.336 E(BOND)=3231.159 E(ANGL)=2530.531 | | E(DIHE)=1825.254 E(IMPR)=189.110 E(VDW )=585.707 E(ELEC)=-20527.186 | | E(HARM)=0.000 E(CDIH)=22.817 E(NCS )=0.000 E(NOE )=98.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.882 E(kin)=40.110 temperature=2.299 | | Etotal =80.743 grad(E)=0.270 E(BOND)=64.098 E(ANGL)=50.871 | | E(DIHE)=15.054 E(IMPR)=6.561 E(VDW )=32.092 E(ELEC)=65.595 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=9.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3587.255 E(kin)=8715.560 temperature=499.473 | | Etotal =-12302.815 grad(E)=35.643 E(BOND)=3297.592 E(ANGL)=2570.536 | | E(DIHE)=1830.534 E(IMPR)=183.186 E(VDW )=630.455 E(ELEC)=-20934.102 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=96.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=439.225 E(kin)=67.337 temperature=3.859 | | Etotal =412.947 grad(E)=0.449 E(BOND)=82.896 E(ANGL)=79.395 | | E(DIHE)=20.552 E(IMPR)=12.959 E(VDW )=225.461 E(ELEC)=559.977 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.00723 -0.02752 0.02408 ang. mom. [amu A/ps] :-100504.84984-449111.87694 -6051.20970 kin. ener. [Kcal/mol] : 0.48597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 748033 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)=-745.344 E(kin)=8677.380 temperature=497.285 | | Etotal =-9422.724 grad(E)=44.677 E(BOND)=4527.422 E(ANGL)=2640.911 | | E(DIHE)=3014.263 E(IMPR)=274.802 E(VDW )=556.926 E(ELEC)=-20562.585 | | E(HARM)=0.000 E(CDIH)=24.069 E(NCS )=0.000 E(NOE )=101.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2136.549 E(kin)=8691.071 temperature=498.069 | | Etotal =-10827.620 grad(E)=39.257 E(BOND)=3316.838 E(ANGL)=2538.287 | | E(DIHE)=2895.505 E(IMPR)=246.845 E(VDW )=562.987 E(ELEC)=-20500.139 | | E(HARM)=0.000 E(CDIH)=19.102 E(NCS )=0.000 E(NOE )=92.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.354 E(kin)=8884.861 temperature=509.175 | | Etotal =-10771.215 grad(E)=39.412 E(BOND)=3361.086 E(ANGL)=2549.574 | | E(DIHE)=2918.947 E(IMPR)=254.350 E(VDW )=536.155 E(ELEC)=-20520.431 | | E(HARM)=0.000 E(CDIH)=26.440 E(NCS )=0.000 E(NOE )=102.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=339.326 E(kin)=272.636 temperature=15.624 | | Etotal =202.424 grad(E)=1.069 E(BOND)=163.328 E(ANGL)=67.325 | | E(DIHE)=30.731 E(IMPR)=9.645 E(VDW )=22.445 E(ELEC)=46.983 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2053.140 E(kin)=8723.597 temperature=499.933 | | Etotal =-10776.737 grad(E)=39.179 E(BOND)=3311.690 E(ANGL)=2459.061 | | E(DIHE)=2896.887 E(IMPR)=226.365 E(VDW )=578.463 E(ELEC)=-20370.561 | | E(HARM)=0.000 E(CDIH)=25.049 E(NCS )=0.000 E(NOE )=96.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.569 E(kin)=8715.804 temperature=499.487 | | Etotal =-10797.373 grad(E)=39.132 E(BOND)=3297.133 E(ANGL)=2546.257 | | E(DIHE)=2885.520 E(IMPR)=239.309 E(VDW )=518.591 E(ELEC)=-20414.942 | | E(HARM)=0.000 E(CDIH)=28.816 E(NCS )=0.000 E(NOE )=101.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.431 E(kin)=97.617 temperature=5.594 | | Etotal =93.974 grad(E)=0.227 E(BOND)=82.296 E(ANGL)=46.985 | | E(DIHE)=9.582 E(IMPR)=7.691 E(VDW )=35.805 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=14.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1983.962 E(kin)=8800.332 temperature=504.331 | | Etotal =-10784.294 grad(E)=39.272 E(BOND)=3329.109 E(ANGL)=2547.916 | | E(DIHE)=2902.233 E(IMPR)=246.829 E(VDW )=527.373 E(ELEC)=-20467.686 | | E(HARM)=0.000 E(CDIH)=27.628 E(NCS )=0.000 E(NOE )=102.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.382 E(kin)=221.528 temperature=12.695 | | Etotal =158.349 grad(E)=0.786 E(BOND)=133.217 E(ANGL)=58.076 | | E(DIHE)=28.239 E(IMPR)=11.517 E(VDW )=31.145 E(ELEC)=73.013 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=11.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2109.236 E(kin)=8839.022 temperature=506.548 | | Etotal =-10948.258 grad(E)=38.487 E(BOND)=3101.624 E(ANGL)=2565.681 | | E(DIHE)=2880.718 E(IMPR)=260.533 E(VDW )=675.079 E(ELEC)=-20558.857 | | E(HARM)=0.000 E(CDIH)=26.032 E(NCS )=0.000 E(NOE )=100.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.872 E(kin)=8733.576 temperature=500.505 | | Etotal =-10778.448 grad(E)=39.069 E(BOND)=3282.625 E(ANGL)=2538.001 | | E(DIHE)=2892.554 E(IMPR)=236.408 E(VDW )=602.126 E(ELEC)=-20467.522 | | E(HARM)=0.000 E(CDIH)=26.285 E(NCS )=0.000 E(NOE )=111.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.056 E(kin)=81.679 temperature=4.681 | | Etotal =90.149 grad(E)=0.281 E(BOND)=71.371 E(ANGL)=29.717 | | E(DIHE)=11.156 E(IMPR)=12.475 E(VDW )=44.786 E(ELEC)=99.898 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=9.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2004.265 E(kin)=8778.080 temperature=503.056 | | Etotal =-10782.345 grad(E)=39.205 E(BOND)=3313.615 E(ANGL)=2544.611 | | E(DIHE)=2899.007 E(IMPR)=243.356 E(VDW )=552.291 E(ELEC)=-20467.631 | | E(HARM)=0.000 E(CDIH)=27.180 E(NCS )=0.000 E(NOE )=105.228 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.967 E(kin)=189.554 temperature=10.863 | | Etotal =139.402 grad(E)=0.668 E(BOND)=118.361 E(ANGL)=50.643 | | E(DIHE)=24.371 E(IMPR)=12.823 E(VDW )=50.567 E(ELEC)=82.949 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=11.876 | | 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 744898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2063.163 E(kin)=8744.571 temperature=501.135 | | Etotal =-10807.734 grad(E)=39.131 E(BOND)=3315.846 E(ANGL)=2505.204 | | E(DIHE)=2906.231 E(IMPR)=224.649 E(VDW )=530.562 E(ELEC)=-20420.934 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=110.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.921 E(kin)=8719.502 temperature=499.699 | | Etotal =-10787.424 grad(E)=38.994 E(BOND)=3267.230 E(ANGL)=2560.993 | | E(DIHE)=2898.467 E(IMPR)=235.090 E(VDW )=545.969 E(ELEC)=-20422.012 | | E(HARM)=0.000 E(CDIH)=25.175 E(NCS )=0.000 E(NOE )=101.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.891 E(kin)=68.631 temperature=3.933 | | Etotal =71.054 grad(E)=0.227 E(BOND)=70.131 E(ANGL)=49.991 | | E(DIHE)=11.577 E(IMPR)=10.959 E(VDW )=67.101 E(ELEC)=90.493 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2020.179 E(kin)=8763.436 temperature=502.216 | | Etotal =-10783.615 grad(E)=39.152 E(BOND)=3302.019 E(ANGL)=2548.706 | | E(DIHE)=2898.872 E(IMPR)=241.289 E(VDW )=550.710 E(ELEC)=-20456.227 | | E(HARM)=0.000 E(CDIH)=26.679 E(NCS )=0.000 E(NOE )=104.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.000 E(kin)=169.614 temperature=9.720 | | Etotal =125.863 grad(E)=0.597 E(BOND)=110.181 E(ANGL)=50.977 | | E(DIHE)=21.886 E(IMPR)=12.891 E(VDW )=55.235 E(ELEC)=87.166 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=11.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.05463 0.03618 -0.00109 ang. mom. [amu A/ps] :-135311.48165-531535.80945 147220.73999 kin. ener. [Kcal/mol] : 1.50193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-2595.358 E(kin)=8130.221 temperature=465.928 | | Etotal =-10725.579 grad(E)=38.426 E(BOND)=3244.127 E(ANGL)=2569.219 | | E(DIHE)=2906.231 E(IMPR)=314.508 E(VDW )=530.562 E(ELEC)=-20420.934 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=110.309 | | 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 743009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2930.841 E(kin)=8362.852 temperature=479.260 | | Etotal =-11293.693 grad(E)=35.924 E(BOND)=2825.092 E(ANGL)=2410.269 | | E(DIHE)=2867.269 E(IMPR)=269.886 E(VDW )=517.513 E(ELEC)=-20319.496 | | E(HARM)=0.000 E(CDIH)=22.794 E(NCS )=0.000 E(NOE )=112.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.270 E(kin)=8330.107 temperature=477.383 | | Etotal =-11219.377 grad(E)=36.221 E(BOND)=2904.078 E(ANGL)=2378.286 | | E(DIHE)=2881.041 E(IMPR)=280.622 E(VDW )=535.742 E(ELEC)=-20331.319 | | E(HARM)=0.000 E(CDIH)=22.048 E(NCS )=0.000 E(NOE )=110.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.756 E(kin)=113.587 temperature=6.509 | | Etotal =101.111 grad(E)=0.633 E(BOND)=73.810 E(ANGL)=67.132 | | E(DIHE)=10.727 E(IMPR)=10.133 E(VDW )=19.365 E(ELEC)=36.173 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2895.681 E(kin)=8371.920 temperature=479.779 | | Etotal =-11267.601 grad(E)=35.777 E(BOND)=2883.660 E(ANGL)=2244.808 | | E(DIHE)=2888.972 E(IMPR)=258.185 E(VDW )=521.096 E(ELEC)=-20188.084 | | E(HARM)=0.000 E(CDIH)=22.083 E(NCS )=0.000 E(NOE )=101.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2966.284 E(kin)=8284.343 temperature=474.760 | | Etotal =-11250.627 grad(E)=36.132 E(BOND)=2899.328 E(ANGL)=2316.712 | | E(DIHE)=2897.792 E(IMPR)=263.519 E(VDW )=533.389 E(ELEC)=-20284.527 | | E(HARM)=0.000 E(CDIH)=22.218 E(NCS )=0.000 E(NOE )=100.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.195 E(kin)=61.158 temperature=3.505 | | Etotal =73.393 grad(E)=0.332 E(BOND)=49.590 E(ANGL)=47.422 | | E(DIHE)=14.865 E(IMPR)=9.005 E(VDW )=43.860 E(ELEC)=53.014 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2927.777 E(kin)=8307.225 temperature=476.072 | | Etotal =-11235.002 grad(E)=36.177 E(BOND)=2901.703 E(ANGL)=2347.499 | | E(DIHE)=2889.417 E(IMPR)=272.071 E(VDW )=534.565 E(ELEC)=-20307.923 | | E(HARM)=0.000 E(CDIH)=22.133 E(NCS )=0.000 E(NOE )=105.534 | | E(COUP)=0.000 E(CARB)=0.000 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)=79.240 E(kin)=94.046 temperature=5.390 | | Etotal =89.717 grad(E)=0.508 E(BOND)=62.922 E(ANGL)=65.770 | | E(DIHE)=15.433 E(IMPR)=12.846 E(VDW )=33.923 E(ELEC)=51.058 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=7.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3002.408 E(kin)=8344.335 temperature=478.198 | | Etotal =-11346.744 grad(E)=35.797 E(BOND)=2865.648 E(ANGL)=2289.370 | | E(DIHE)=2893.796 E(IMPR)=277.754 E(VDW )=524.003 E(ELEC)=-20319.780 | | E(HARM)=0.000 E(CDIH)=27.569 E(NCS )=0.000 E(NOE )=94.897 | | 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)=-2919.983 E(kin)=8301.317 temperature=475.733 | | Etotal =-11221.300 grad(E)=36.180 E(BOND)=2903.098 E(ANGL)=2325.862 | | E(DIHE)=2886.498 E(IMPR)=261.973 E(VDW )=507.760 E(ELEC)=-20228.506 | | E(HARM)=0.000 E(CDIH)=25.695 E(NCS )=0.000 E(NOE )=96.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.352 E(kin)=53.375 temperature=3.059 | | Etotal =68.405 grad(E)=0.326 E(BOND)=36.269 E(ANGL)=33.926 | | E(DIHE)=10.983 E(IMPR)=8.342 E(VDW )=28.363 E(ELEC)=69.471 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2925.179 E(kin)=8305.255 temperature=475.959 | | Etotal =-11230.435 grad(E)=36.178 E(BOND)=2902.168 E(ANGL)=2340.287 | | E(DIHE)=2888.444 E(IMPR)=268.705 E(VDW )=525.630 E(ELEC)=-20281.451 | | E(HARM)=0.000 E(CDIH)=23.320 E(NCS )=0.000 E(NOE )=102.463 | | E(COUP)=0.000 E(CARB)=0.000 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)=67.604 E(kin)=82.788 temperature=4.744 | | Etotal =83.472 grad(E)=0.455 E(BOND)=55.483 E(ANGL)=58.064 | | E(DIHE)=14.173 E(IMPR)=12.485 E(VDW )=34.569 E(ELEC)=68.907 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=8.384 | | 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 742150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2917.541 E(kin)=8299.742 temperature=475.643 | | Etotal =-11217.283 grad(E)=36.147 E(BOND)=2968.979 E(ANGL)=2293.030 | | E(DIHE)=2881.213 E(IMPR)=269.224 E(VDW )=508.221 E(ELEC)=-20259.145 | | E(HARM)=0.000 E(CDIH)=21.881 E(NCS )=0.000 E(NOE )=99.314 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2959.060 E(kin)=8278.369 temperature=474.418 | | Etotal =-11237.429 grad(E)=36.136 E(BOND)=2899.767 E(ANGL)=2370.177 | | E(DIHE)=2874.553 E(IMPR)=271.389 E(VDW )=543.018 E(ELEC)=-20318.811 | | E(HARM)=0.000 E(CDIH)=23.321 E(NCS )=0.000 E(NOE )=99.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.752 E(kin)=54.185 temperature=3.105 | | Etotal =61.366 grad(E)=0.269 E(BOND)=44.700 E(ANGL)=36.350 | | E(DIHE)=6.950 E(IMPR)=6.481 E(VDW )=17.717 E(ELEC)=32.183 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=9.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2933.649 E(kin)=8298.534 temperature=475.574 | | Etotal =-11232.183 grad(E)=36.167 E(BOND)=2901.568 E(ANGL)=2347.759 | | E(DIHE)=2884.971 E(IMPR)=269.376 E(VDW )=529.977 E(ELEC)=-20290.791 | | E(HARM)=0.000 E(CDIH)=23.321 E(NCS )=0.000 E(NOE )=101.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=62.948 E(kin)=77.524 temperature=4.443 | | Etotal =78.589 grad(E)=0.417 E(BOND)=53.004 E(ANGL)=55.013 | | E(DIHE)=14.104 E(IMPR)=11.347 E(VDW )=32.115 E(ELEC)=63.889 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=8.701 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.00021 -0.02617 -0.01782 ang. mom. [amu A/ps] : 122393.83987 122758.92291-163169.59248 kin. ener. [Kcal/mol] : 0.35058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-3084.851 E(kin)=8015.628 temperature=459.361 | | Etotal =-11100.479 grad(E)=35.710 E(BOND)=2916.995 E(ANGL)=2354.128 | | E(DIHE)=2881.213 E(IMPR)=376.914 E(VDW )=508.221 E(ELEC)=-20259.145 | | E(HARM)=0.000 E(CDIH)=21.881 E(NCS )=0.000 E(NOE )=99.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3745.347 E(kin)=7922.949 temperature=454.050 | | Etotal =-11668.296 grad(E)=33.822 E(BOND)=2676.896 E(ANGL)=2192.219 | | E(DIHE)=2893.767 E(IMPR)=311.176 E(VDW )=483.497 E(ELEC)=-20357.185 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=115.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.012 E(kin)=7930.036 temperature=454.456 | | Etotal =-11476.048 grad(E)=34.219 E(BOND)=2708.213 E(ANGL)=2239.954 | | E(DIHE)=2886.609 E(IMPR)=320.324 E(VDW )=524.010 E(ELEC)=-20286.598 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=111.199 | | 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)=162.101 E(kin)=93.875 temperature=5.380 | | Etotal =132.396 grad(E)=0.620 E(BOND)=52.515 E(ANGL)=48.132 | | E(DIHE)=7.639 E(IMPR)=18.114 E(VDW )=21.888 E(ELEC)=57.757 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=8.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3802.230 E(kin)=7838.565 temperature=449.214 | | Etotal =-11640.794 grad(E)=33.751 E(BOND)=2746.574 E(ANGL)=2086.968 | | E(DIHE)=2891.108 E(IMPR)=297.386 E(VDW )=467.752 E(ELEC)=-20269.403 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=123.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3819.921 E(kin)=7856.815 temperature=450.260 | | Etotal =-11676.736 grad(E)=33.974 E(BOND)=2681.605 E(ANGL)=2169.174 | | E(DIHE)=2881.821 E(IMPR)=298.388 E(VDW )=477.510 E(ELEC)=-20307.582 | | E(HARM)=0.000 E(CDIH)=17.708 E(NCS )=0.000 E(NOE )=104.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.834 E(kin)=53.099 temperature=3.043 | | Etotal =60.570 grad(E)=0.334 E(BOND)=36.800 E(ANGL)=53.107 | | E(DIHE)=16.081 E(IMPR)=11.449 E(VDW )=15.255 E(ELEC)=45.147 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=10.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3682.966 E(kin)=7893.426 temperature=452.358 | | Etotal =-11576.392 grad(E)=34.096 E(BOND)=2694.909 E(ANGL)=2204.564 | | E(DIHE)=2884.215 E(IMPR)=309.356 E(VDW )=500.760 E(ELEC)=-20297.090 | | E(HARM)=0.000 E(CDIH)=18.975 E(NCS )=0.000 E(NOE )=107.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.584 E(kin)=84.595 temperature=4.848 | | Etotal =143.763 grad(E)=0.513 E(BOND)=47.255 E(ANGL)=61.814 | | E(DIHE)=12.814 E(IMPR)=18.705 E(VDW )=29.941 E(ELEC)=52.888 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=10.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3777.659 E(kin)=7854.352 temperature=450.118 | | Etotal =-11632.011 grad(E)=33.636 E(BOND)=2715.409 E(ANGL)=2137.064 | | E(DIHE)=2866.593 E(IMPR)=289.110 E(VDW )=512.675 E(ELEC)=-20285.678 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=111.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3791.438 E(kin)=7848.078 temperature=449.759 | | Etotal =-11639.516 grad(E)=34.029 E(BOND)=2685.949 E(ANGL)=2152.285 | | E(DIHE)=2875.308 E(IMPR)=286.161 E(VDW )=515.911 E(ELEC)=-20278.194 | | E(HARM)=0.000 E(CDIH)=21.436 E(NCS )=0.000 E(NOE )=101.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.616 E(kin)=60.595 temperature=3.473 | | Etotal =69.907 grad(E)=0.363 E(BOND)=37.891 E(ANGL)=47.455 | | E(DIHE)=10.311 E(IMPR)=9.407 E(VDW )=15.638 E(ELEC)=43.758 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=11.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3719.124 E(kin)=7878.310 temperature=451.491 | | Etotal =-11597.434 grad(E)=34.074 E(BOND)=2691.923 E(ANGL)=2187.138 | | E(DIHE)=2881.246 E(IMPR)=301.624 E(VDW )=505.810 E(ELEC)=-20290.791 | | E(HARM)=0.000 E(CDIH)=19.795 E(NCS )=0.000 E(NOE )=105.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.565 E(kin)=80.323 temperature=4.603 | | Etotal =127.644 grad(E)=0.469 E(BOND)=44.554 E(ANGL)=62.493 | | E(DIHE)=12.749 E(IMPR)=19.553 E(VDW )=27.022 E(ELEC)=50.817 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=10.968 | | 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 739104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3715.857 E(kin)=7817.456 temperature=448.004 | | Etotal =-11533.312 grad(E)=34.388 E(BOND)=2732.660 E(ANGL)=2185.488 | | E(DIHE)=2883.482 E(IMPR)=299.744 E(VDW )=436.335 E(ELEC)=-20203.047 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=118.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3695.946 E(kin)=7846.522 temperature=449.670 | | Etotal =-11542.469 grad(E)=34.131 E(BOND)=2693.424 E(ANGL)=2179.605 | | E(DIHE)=2874.764 E(IMPR)=298.408 E(VDW )=490.162 E(ELEC)=-20207.762 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=108.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.382 E(kin)=60.695 temperature=3.478 | | Etotal =69.761 grad(E)=0.441 E(BOND)=46.000 E(ANGL)=54.872 | | E(DIHE)=10.448 E(IMPR)=10.178 E(VDW )=31.811 E(ELEC)=38.310 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=12.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3713.329 E(kin)=7870.363 temperature=451.036 | | Etotal =-11583.692 grad(E)=34.088 E(BOND)=2692.298 E(ANGL)=2185.254 | | E(DIHE)=2879.626 E(IMPR)=300.820 E(VDW )=501.898 E(ELEC)=-20270.034 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=106.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.306 E(kin)=77.132 temperature=4.420 | | Etotal =118.334 grad(E)=0.463 E(BOND)=44.925 E(ANGL)=60.765 | | E(DIHE)=12.533 E(IMPR)=17.736 E(VDW )=29.095 E(ELEC)=59.969 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=11.368 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.10213 0.03217 -0.04378 ang. mom. [amu A/ps] : -12976.81852 502341.38451 -81020.47488 kin. ener. [Kcal/mol] : 4.68103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-3990.640 E(kin)=7410.477 temperature=424.681 | | Etotal =-11401.116 grad(E)=34.055 E(BOND)=2685.427 E(ANGL)=2245.020 | | E(DIHE)=2883.482 E(IMPR)=419.642 E(VDW )=436.335 E(ELEC)=-20203.047 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=118.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4530.948 E(kin)=7434.079 temperature=426.033 | | Etotal =-11965.026 grad(E)=32.654 E(BOND)=2491.883 E(ANGL)=2052.371 | | E(DIHE)=2852.711 E(IMPR)=318.171 E(VDW )=666.745 E(ELEC)=-20486.683 | | E(HARM)=0.000 E(CDIH)=23.322 E(NCS )=0.000 E(NOE )=116.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.983 E(kin)=7480.276 temperature=428.681 | | Etotal =-11835.259 grad(E)=33.063 E(BOND)=2548.987 E(ANGL)=2097.954 | | E(DIHE)=2870.821 E(IMPR)=326.226 E(VDW )=521.153 E(ELEC)=-20321.345 | | E(HARM)=0.000 E(CDIH)=18.720 E(NCS )=0.000 E(NOE )=102.225 | | 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 50 steps ----------------------- | E(kin)+E(total)=150.680 E(kin)=78.299 temperature=4.487 | | Etotal =118.903 grad(E)=0.243 E(BOND)=57.849 E(ANGL)=48.863 | | E(DIHE)=13.405 E(IMPR)=27.481 E(VDW )=72.568 E(ELEC)=109.722 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=10.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4780.132 E(kin)=7378.727 temperature=422.861 | | Etotal =-12158.859 grad(E)=32.707 E(BOND)=2533.673 E(ANGL)=2030.927 | | E(DIHE)=2884.345 E(IMPR)=285.554 E(VDW )=637.487 E(ELEC)=-20669.873 | | E(HARM)=0.000 E(CDIH)=32.853 E(NCS )=0.000 E(NOE )=106.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4689.290 E(kin)=7446.571 temperature=426.749 | | Etotal =-12135.862 grad(E)=32.706 E(BOND)=2526.335 E(ANGL)=2030.332 | | E(DIHE)=2872.542 E(IMPR)=300.585 E(VDW )=661.226 E(ELEC)=-20656.570 | | E(HARM)=0.000 E(CDIH)=20.548 E(NCS )=0.000 E(NOE )=109.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.237 E(kin)=52.951 temperature=3.034 | | Etotal =100.106 grad(E)=0.206 E(BOND)=40.384 E(ANGL)=27.553 | | E(DIHE)=13.918 E(IMPR)=10.167 E(VDW )=27.129 E(ELEC)=82.097 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4522.137 E(kin)=7463.424 temperature=427.715 | | Etotal =-11985.560 grad(E)=32.884 E(BOND)=2537.661 E(ANGL)=2064.143 | | E(DIHE)=2871.681 E(IMPR)=313.405 E(VDW )=591.190 E(ELEC)=-20488.958 | | E(HARM)=0.000 E(CDIH)=19.634 E(NCS )=0.000 E(NOE )=105.683 | | 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 100 steps ----------------------- | E(kin)+E(total)=211.238 E(kin)=68.929 temperature=3.950 | | Etotal =186.199 grad(E)=0.288 E(BOND)=51.157 E(ANGL)=52.121 | | E(DIHE)=13.691 E(IMPR)=24.365 E(VDW )=88.916 E(ELEC)=193.606 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=10.369 | | 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 741114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4604.939 E(kin)=7414.706 temperature=424.923 | | Etotal =-12019.645 grad(E)=32.667 E(BOND)=2523.228 E(ANGL)=2032.049 | | E(DIHE)=2900.617 E(IMPR)=310.165 E(VDW )=489.138 E(ELEC)=-20418.804 | | E(HARM)=0.000 E(CDIH)=23.327 E(NCS )=0.000 E(NOE )=120.636 | | 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)=-4712.850 E(kin)=7395.321 temperature=423.812 | | Etotal =-12108.171 grad(E)=32.601 E(BOND)=2508.959 E(ANGL)=2037.801 | | E(DIHE)=2887.512 E(IMPR)=306.775 E(VDW )=568.766 E(ELEC)=-20542.183 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=106.383 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.473 E(kin)=45.077 temperature=2.583 | | Etotal =86.176 grad(E)=0.174 E(BOND)=30.453 E(ANGL)=38.932 | | E(DIHE)=14.377 E(IMPR)=12.776 E(VDW )=62.786 E(ELEC)=79.767 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=5.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4585.708 E(kin)=7440.723 temperature=426.414 | | Etotal =-12026.431 grad(E)=32.790 E(BOND)=2528.094 E(ANGL)=2055.362 | | E(DIHE)=2876.958 E(IMPR)=311.195 E(VDW )=583.715 E(ELEC)=-20506.700 | | E(HARM)=0.000 E(CDIH)=19.028 E(NCS )=0.000 E(NOE )=105.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.710 E(kin)=69.824 temperature=4.002 | | Etotal =170.087 grad(E)=0.288 E(BOND)=47.296 E(ANGL)=49.704 | | E(DIHE)=15.797 E(IMPR)=21.446 E(VDW )=81.832 E(ELEC)=166.551 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=9.127 | | 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 741513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4735.639 E(kin)=7450.687 temperature=426.985 | | Etotal =-12186.326 grad(E)=32.481 E(BOND)=2548.221 E(ANGL)=2058.412 | | E(DIHE)=2885.046 E(IMPR)=300.190 E(VDW )=608.731 E(ELEC)=-20705.980 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=104.445 | | 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)=-4647.351 E(kin)=7433.415 temperature=425.995 | | Etotal =-12080.766 grad(E)=32.656 E(BOND)=2516.757 E(ANGL)=2088.453 | | E(DIHE)=2894.056 E(IMPR)=299.604 E(VDW )=567.524 E(ELEC)=-20568.493 | | E(HARM)=0.000 E(CDIH)=18.859 E(NCS )=0.000 E(NOE )=102.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.392 E(kin)=36.506 temperature=2.092 | | Etotal =72.529 grad(E)=0.178 E(BOND)=46.515 E(ANGL)=25.196 | | E(DIHE)=8.189 E(IMPR)=10.336 E(VDW )=47.811 E(ELEC)=105.238 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=9.690 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4601.118 E(kin)=7438.896 temperature=426.309 | | Etotal =-12040.014 grad(E)=32.757 E(BOND)=2525.260 E(ANGL)=2063.635 | | E(DIHE)=2881.233 E(IMPR)=308.297 E(VDW )=579.667 E(ELEC)=-20522.148 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=105.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.494 E(kin)=63.244 temperature=3.624 | | Etotal =153.512 grad(E)=0.271 E(BOND)=47.357 E(ANGL)=47.084 | | E(DIHE)=16.086 E(IMPR)=19.921 E(VDW )=75.120 E(ELEC)=155.850 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 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] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.01980 0.05470 0.04268 ang. mom. [amu A/ps] : 206630.18567 135385.10193 125224.76578 kin. ener. [Kcal/mol] : 1.82080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-4973.800 E(kin)=7077.418 temperature=405.594 | | Etotal =-12051.218 grad(E)=32.241 E(BOND)=2505.248 E(ANGL)=2116.416 | | E(DIHE)=2885.046 E(IMPR)=420.266 E(VDW )=608.731 E(ELEC)=-20705.980 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=104.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5554.124 E(kin)=6964.053 temperature=399.097 | | Etotal =-12518.177 grad(E)=31.543 E(BOND)=2442.515 E(ANGL)=1972.403 | | E(DIHE)=2877.939 E(IMPR)=324.796 E(VDW )=521.014 E(ELEC)=-20790.602 | | E(HARM)=0.000 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=116.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5339.626 E(kin)=7048.896 temperature=403.959 | | Etotal =-12388.522 grad(E)=31.585 E(BOND)=2407.310 E(ANGL)=2024.574 | | E(DIHE)=2881.275 E(IMPR)=330.324 E(VDW )=586.953 E(ELEC)=-20741.672 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=104.114 | | 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)=174.511 E(kin)=50.237 temperature=2.879 | | Etotal =148.561 grad(E)=0.247 E(BOND)=43.529 E(ANGL)=64.056 | | E(DIHE)=7.039 E(IMPR)=26.637 E(VDW )=22.426 E(ELEC)=51.128 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5563.124 E(kin)=7064.685 temperature=404.864 | | Etotal =-12627.809 grad(E)=31.252 E(BOND)=2354.637 E(ANGL)=1965.154 | | E(DIHE)=2859.445 E(IMPR)=320.654 E(VDW )=611.677 E(ELEC)=-20862.189 | | E(HARM)=0.000 E(CDIH)=17.432 E(NCS )=0.000 E(NOE )=105.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5566.125 E(kin)=6982.419 temperature=400.150 | | Etotal =-12548.544 grad(E)=31.411 E(BOND)=2380.717 E(ANGL)=1962.507 | | E(DIHE)=2869.335 E(IMPR)=327.458 E(VDW )=602.721 E(ELEC)=-20809.694 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=101.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.475 E(kin)=36.719 temperature=2.104 | | Etotal =37.250 grad(E)=0.202 E(BOND)=42.042 E(ANGL)=27.475 | | E(DIHE)=11.349 E(IMPR)=9.358 E(VDW )=32.571 E(ELEC)=36.779 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5452.875 E(kin)=7015.658 temperature=402.054 | | Etotal =-12468.533 grad(E)=31.498 E(BOND)=2394.014 E(ANGL)=1993.541 | | E(DIHE)=2875.305 E(IMPR)=328.891 E(VDW )=594.837 E(ELEC)=-20775.683 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=102.595 | | E(COUP)=0.000 E(CARB)=0.000 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)=167.759 E(kin)=55.143 temperature=3.160 | | Etotal =134.650 grad(E)=0.241 E(BOND)=44.810 E(ANGL)=58.242 | | E(DIHE)=11.172 E(IMPR)=20.015 E(VDW )=29.053 E(ELEC)=56.037 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=8.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5596.671 E(kin)=7037.582 temperature=403.311 | | Etotal =-12634.253 grad(E)=31.123 E(BOND)=2320.248 E(ANGL)=1954.826 | | E(DIHE)=2848.302 E(IMPR)=337.247 E(VDW )=682.247 E(ELEC)=-20909.526 | | E(HARM)=0.000 E(CDIH)=27.089 E(NCS )=0.000 E(NOE )=105.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5616.339 E(kin)=6983.102 temperature=400.189 | | Etotal =-12599.441 grad(E)=31.381 E(BOND)=2379.147 E(ANGL)=1943.140 | | E(DIHE)=2860.635 E(IMPR)=321.738 E(VDW )=681.381 E(ELEC)=-20903.860 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=100.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.925 E(kin)=37.620 temperature=2.156 | | Etotal =37.630 grad(E)=0.200 E(BOND)=41.073 E(ANGL)=26.100 | | E(DIHE)=11.450 E(IMPR)=8.130 E(VDW )=63.890 E(ELEC)=63.596 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5507.363 E(kin)=7004.806 temperature=401.432 | | Etotal =-12512.169 grad(E)=31.459 E(BOND)=2389.058 E(ANGL)=1976.740 | | E(DIHE)=2870.415 E(IMPR)=326.507 E(VDW )=623.685 E(ELEC)=-20818.409 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=101.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.542 E(kin)=52.292 temperature=2.997 | | Etotal =127.935 grad(E)=0.235 E(BOND)=44.160 E(ANGL)=55.254 | | E(DIHE)=13.219 E(IMPR)=17.334 E(VDW )=59.898 E(ELEC)=84.217 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=7.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5685.901 E(kin)=7051.269 temperature=404.095 | | Etotal =-12737.170 grad(E)=31.095 E(BOND)=2355.819 E(ANGL)=1959.060 | | E(DIHE)=2866.460 E(IMPR)=308.637 E(VDW )=562.427 E(ELEC)=-20908.247 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=101.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5623.750 E(kin)=6991.851 temperature=400.690 | | Etotal =-12615.600 grad(E)=31.336 E(BOND)=2378.316 E(ANGL)=1948.280 | | E(DIHE)=2864.001 E(IMPR)=319.632 E(VDW )=612.977 E(ELEC)=-20851.365 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=96.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.280 E(kin)=32.237 temperature=1.847 | | Etotal =44.636 grad(E)=0.161 E(BOND)=40.548 E(ANGL)=29.781 | | E(DIHE)=8.434 E(IMPR)=14.203 E(VDW )=32.892 E(ELEC)=45.910 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=9.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5536.460 E(kin)=7001.567 temperature=401.247 | | Etotal =-12538.027 grad(E)=31.428 E(BOND)=2386.373 E(ANGL)=1969.625 | | E(DIHE)=2868.812 E(IMPR)=324.788 E(VDW )=621.008 E(ELEC)=-20826.648 | | E(HARM)=0.000 E(CDIH)=17.534 E(NCS )=0.000 E(NOE )=100.481 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.834 E(kin)=48.396 temperature=2.773 | | Etotal =121.571 grad(E)=0.225 E(BOND)=43.534 E(ANGL)=51.607 | | E(DIHE)=12.512 E(IMPR)=16.871 E(VDW )=54.615 E(ELEC)=77.782 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=8.199 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.00756 -0.00987 0.02221 ang. mom. [amu A/ps] :-127116.76912 -78620.78742 237680.48536 kin. ener. [Kcal/mol] : 0.22663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-6029.499 E(kin)=6569.816 temperature=376.504 | | Etotal =-12599.315 grad(E)=30.955 E(BOND)=2315.269 E(ANGL)=2014.009 | | E(DIHE)=2866.460 E(IMPR)=432.092 E(VDW )=562.427 E(ELEC)=-20908.247 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=101.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6516.747 E(kin)=6614.899 temperature=379.088 | | Etotal =-13131.647 grad(E)=30.053 E(BOND)=2236.205 E(ANGL)=1758.509 | | E(DIHE)=2847.923 E(IMPR)=319.434 E(VDW )=629.577 E(ELEC)=-21059.646 | | E(HARM)=0.000 E(CDIH)=25.997 E(NCS )=0.000 E(NOE )=110.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6294.205 E(kin)=6604.038 temperature=378.465 | | Etotal =-12898.243 grad(E)=30.483 E(BOND)=2283.510 E(ANGL)=1844.734 | | E(DIHE)=2863.089 E(IMPR)=343.246 E(VDW )=580.571 E(ELEC)=-20925.624 | | E(HARM)=0.000 E(CDIH)=16.302 E(NCS )=0.000 E(NOE )=95.928 | | 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)=133.943 E(kin)=36.815 temperature=2.110 | | Etotal =128.852 grad(E)=0.199 E(BOND)=33.647 E(ANGL)=50.201 | | E(DIHE)=12.777 E(IMPR)=25.566 E(VDW )=38.040 E(ELEC)=98.902 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=7.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6653.408 E(kin)=6564.034 temperature=376.173 | | Etotal =-13217.442 grad(E)=30.333 E(BOND)=2213.957 E(ANGL)=1818.807 | | E(DIHE)=2869.040 E(IMPR)=309.078 E(VDW )=622.205 E(ELEC)=-21173.145 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=106.709 | | 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)=-6608.342 E(kin)=6559.827 temperature=375.932 | | Etotal =-13168.169 grad(E)=30.171 E(BOND)=2254.144 E(ANGL)=1809.449 | | E(DIHE)=2854.298 E(IMPR)=319.911 E(VDW )=640.044 E(ELEC)=-21165.061 | | E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=101.971 | | 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)=45.242 E(kin)=49.310 temperature=2.826 | | Etotal =61.734 grad(E)=0.323 E(BOND)=38.600 E(ANGL)=23.509 | | E(DIHE)=12.089 E(IMPR)=12.050 E(VDW )=32.145 E(ELEC)=46.510 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6451.273 E(kin)=6581.933 temperature=377.198 | | Etotal =-13033.206 grad(E)=30.327 E(BOND)=2268.827 E(ANGL)=1827.092 | | E(DIHE)=2858.694 E(IMPR)=331.579 E(VDW )=610.308 E(ELEC)=-21045.342 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=98.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.183 E(kin)=48.806 temperature=2.797 | | Etotal =168.588 grad(E)=0.310 E(BOND)=39.072 E(ANGL)=42.985 | | E(DIHE)=13.192 E(IMPR)=23.142 E(VDW )=46.092 E(ELEC)=142.496 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=7.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6648.215 E(kin)=6533.588 temperature=374.428 | | Etotal =-13181.803 grad(E)=30.366 E(BOND)=2243.341 E(ANGL)=1838.322 | | E(DIHE)=2864.789 E(IMPR)=313.241 E(VDW )=730.144 E(ELEC)=-21281.994 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=98.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6692.047 E(kin)=6543.058 temperature=374.971 | | Etotal =-13235.105 grad(E)=30.030 E(BOND)=2245.993 E(ANGL)=1808.970 | | E(DIHE)=2860.277 E(IMPR)=300.222 E(VDW )=687.029 E(ELEC)=-21254.999 | | E(HARM)=0.000 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=101.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.406 E(kin)=43.135 temperature=2.472 | | Etotal =48.722 grad(E)=0.203 E(BOND)=35.535 E(ANGL)=25.418 | | E(DIHE)=6.482 E(IMPR)=10.770 E(VDW )=27.977 E(ELEC)=33.382 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6531.531 E(kin)=6568.974 temperature=376.456 | | Etotal =-13100.506 grad(E)=30.228 E(BOND)=2261.216 E(ANGL)=1821.051 | | E(DIHE)=2859.221 E(IMPR)=321.127 E(VDW )=635.881 E(ELEC)=-21115.228 | | E(HARM)=0.000 E(CDIH)=16.578 E(NCS )=0.000 E(NOE )=99.648 | | E(COUP)=0.000 E(CARB)=0.000 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)=190.375 E(kin)=50.439 temperature=2.891 | | Etotal =169.699 grad(E)=0.313 E(BOND)=39.428 E(ANGL)=38.989 | | E(DIHE)=11.427 E(IMPR)=24.783 E(VDW )=54.637 E(ELEC)=153.870 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=8.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6813.005 E(kin)=6596.421 temperature=378.029 | | Etotal =-13409.426 grad(E)=29.683 E(BOND)=2169.732 E(ANGL)=1756.291 | | E(DIHE)=2867.830 E(IMPR)=307.994 E(VDW )=697.361 E(ELEC)=-21329.053 | | E(HARM)=0.000 E(CDIH)=17.939 E(NCS )=0.000 E(NOE )=102.479 | | 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)=-6758.736 E(kin)=6564.999 temperature=376.228 | | Etotal =-13323.735 grad(E)=29.916 E(BOND)=2231.795 E(ANGL)=1781.123 | | E(DIHE)=2864.613 E(IMPR)=316.795 E(VDW )=709.201 E(ELEC)=-21343.713 | | E(HARM)=0.000 E(CDIH)=15.892 E(NCS )=0.000 E(NOE )=100.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.289 E(kin)=40.991 temperature=2.349 | | Etotal =53.051 grad(E)=0.265 E(BOND)=35.352 E(ANGL)=27.921 | | E(DIHE)=6.248 E(IMPR)=13.178 E(VDW )=30.043 E(ELEC)=27.234 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=6.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6588.332 E(kin)=6567.980 temperature=376.399 | | Etotal =-13156.313 grad(E)=30.150 E(BOND)=2253.861 E(ANGL)=1811.069 | | E(DIHE)=2860.569 E(IMPR)=320.044 E(VDW )=654.211 E(ELEC)=-21172.349 | | E(HARM)=0.000 E(CDIH)=16.406 E(NCS )=0.000 E(NOE )=99.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.443 E(kin)=48.281 temperature=2.767 | | Etotal =177.891 grad(E)=0.330 E(BOND)=40.505 E(ANGL)=40.422 | | E(DIHE)=10.637 E(IMPR)=22.529 E(VDW )=58.928 E(ELEC)=166.526 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=7.905 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.02453 0.02418 0.03237 ang. mom. [amu A/ps] : 113075.57847 -98826.25920 92516.77284 kin. ener. [Kcal/mol] : 0.78141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-7060.357 E(kin)=6210.365 temperature=355.905 | | Etotal =-13270.722 grad(E)=29.625 E(BOND)=2133.738 E(ANGL)=1807.792 | | E(DIHE)=2867.830 E(IMPR)=431.192 E(VDW )=697.361 E(ELEC)=-21329.053 | | E(HARM)=0.000 E(CDIH)=17.939 E(NCS )=0.000 E(NOE )=102.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7602.558 E(kin)=6119.825 temperature=350.716 | | Etotal =-13722.383 grad(E)=28.851 E(BOND)=2123.760 E(ANGL)=1730.847 | | E(DIHE)=2869.178 E(IMPR)=291.220 E(VDW )=627.088 E(ELEC)=-21481.736 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=108.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7363.072 E(kin)=6172.152 temperature=353.715 | | Etotal =-13535.224 grad(E)=29.267 E(BOND)=2154.584 E(ANGL)=1730.608 | | E(DIHE)=2874.731 E(IMPR)=331.442 E(VDW )=660.803 E(ELEC)=-21405.616 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=104.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.997 E(kin)=30.129 temperature=1.727 | | Etotal =147.458 grad(E)=0.254 E(BOND)=37.230 E(ANGL)=27.153 | | E(DIHE)=6.903 E(IMPR)=31.142 E(VDW )=22.103 E(ELEC)=69.872 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7592.509 E(kin)=6091.523 temperature=349.094 | | Etotal =-13684.032 grad(E)=28.997 E(BOND)=2144.632 E(ANGL)=1699.212 | | E(DIHE)=2870.165 E(IMPR)=316.009 E(VDW )=722.023 E(ELEC)=-21553.302 | | E(HARM)=0.000 E(CDIH)=15.794 E(NCS )=0.000 E(NOE )=101.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7614.668 E(kin)=6105.403 temperature=349.889 | | Etotal =-13720.071 grad(E)=28.995 E(BOND)=2123.947 E(ANGL)=1685.814 | | E(DIHE)=2873.541 E(IMPR)=323.831 E(VDW )=696.267 E(ELEC)=-21533.276 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=96.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.749 E(kin)=33.967 temperature=1.947 | | Etotal =40.073 grad(E)=0.171 E(BOND)=31.367 E(ANGL)=33.691 | | E(DIHE)=6.795 E(IMPR)=12.429 E(VDW )=32.768 E(ELEC)=37.407 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=5.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7488.870 E(kin)=6138.778 temperature=351.802 | | Etotal =-13627.647 grad(E)=29.131 E(BOND)=2139.265 E(ANGL)=1708.211 | | E(DIHE)=2874.136 E(IMPR)=327.636 E(VDW )=678.535 E(ELEC)=-21469.446 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=100.844 | | E(COUP)=0.000 E(CARB)=0.000 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)=169.550 E(kin)=46.310 temperature=2.654 | | Etotal =142.187 grad(E)=0.256 E(BOND)=37.678 E(ANGL)=37.919 | | E(DIHE)=6.875 E(IMPR)=24.013 E(VDW )=33.099 E(ELEC)=84.941 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=6.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7538.375 E(kin)=6131.053 temperature=351.359 | | Etotal =-13669.428 grad(E)=29.325 E(BOND)=2100.017 E(ANGL)=1716.459 | | E(DIHE)=2859.533 E(IMPR)=323.632 E(VDW )=728.468 E(ELEC)=-21505.256 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=100.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7596.384 E(kin)=6102.207 temperature=349.706 | | Etotal =-13698.591 grad(E)=28.999 E(BOND)=2132.396 E(ANGL)=1688.095 | | E(DIHE)=2866.004 E(IMPR)=314.586 E(VDW )=725.314 E(ELEC)=-21540.527 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=103.661 | | 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)=51.351 E(kin)=49.231 temperature=2.821 | | Etotal =71.016 grad(E)=0.316 E(BOND)=41.971 E(ANGL)=27.471 | | E(DIHE)=8.830 E(IMPR)=10.203 E(VDW )=20.567 E(ELEC)=55.871 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7524.708 E(kin)=6126.587 temperature=351.103 | | Etotal =-13651.295 grad(E)=29.087 E(BOND)=2136.976 E(ANGL)=1701.506 | | E(DIHE)=2871.426 E(IMPR)=323.286 E(VDW )=694.128 E(ELEC)=-21493.140 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=101.783 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.375 E(kin)=50.347 temperature=2.885 | | Etotal =127.584 grad(E)=0.284 E(BOND)=39.295 E(ANGL)=36.056 | | E(DIHE)=8.497 E(IMPR)=21.377 E(VDW )=36.846 E(ELEC)=83.506 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=6.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7630.284 E(kin)=6095.202 temperature=349.305 | | Etotal =-13725.486 grad(E)=29.407 E(BOND)=2100.883 E(ANGL)=1722.563 | | E(DIHE)=2861.145 E(IMPR)=309.180 E(VDW )=709.884 E(ELEC)=-21544.446 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=96.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7603.903 E(kin)=6119.328 temperature=350.687 | | Etotal =-13723.230 grad(E)=29.007 E(BOND)=2135.509 E(ANGL)=1694.818 | | E(DIHE)=2868.906 E(IMPR)=315.046 E(VDW )=727.480 E(ELEC)=-21576.803 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=97.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.354 E(kin)=39.738 temperature=2.277 | | Etotal =42.074 grad(E)=0.292 E(BOND)=39.765 E(ANGL)=27.008 | | E(DIHE)=8.719 E(IMPR)=13.015 E(VDW )=14.879 E(ELEC)=34.372 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=7.605 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7544.507 E(kin)=6124.772 temperature=350.999 | | Etotal =-13669.279 grad(E)=29.067 E(BOND)=2136.609 E(ANGL)=1699.834 | | E(DIHE)=2870.796 E(IMPR)=321.226 E(VDW )=702.466 E(ELEC)=-21514.056 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=100.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.131 E(kin)=48.019 temperature=2.752 | | Etotal =116.709 grad(E)=0.288 E(BOND)=39.418 E(ANGL)=34.143 | | E(DIHE)=8.622 E(IMPR)=19.945 E(VDW )=35.807 E(ELEC)=82.690 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.02223 -0.03427 0.03082 ang. mom. [amu A/ps] :-274269.60788 -69378.27789 -67347.19770 kin. ener. [Kcal/mol] : 0.91596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-7850.211 E(kin)=5734.529 temperature=328.635 | | Etotal =-13584.739 grad(E)=29.441 E(BOND)=2066.972 E(ANGL)=1773.549 | | E(DIHE)=2861.145 E(IMPR)=432.852 E(VDW )=709.884 E(ELEC)=-21544.446 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=96.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8387.243 E(kin)=5647.751 temperature=323.662 | | Etotal =-14034.994 grad(E)=28.235 E(BOND)=1994.576 E(ANGL)=1629.776 | | E(DIHE)=2871.986 E(IMPR)=335.982 E(VDW )=795.474 E(ELEC)=-21788.788 | | E(HARM)=0.000 E(CDIH)=15.826 E(NCS )=0.000 E(NOE )=110.174 | | 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)=-8278.657 E(kin)=5733.947 temperature=328.602 | | Etotal =-14012.604 grad(E)=28.351 E(BOND)=2057.339 E(ANGL)=1620.064 | | E(DIHE)=2887.230 E(IMPR)=319.110 E(VDW )=745.387 E(ELEC)=-21757.557 | | E(HARM)=0.000 E(CDIH)=14.261 E(NCS )=0.000 E(NOE )=101.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.088 E(kin)=78.434 temperature=4.495 | | Etotal =137.480 grad(E)=0.296 E(BOND)=35.291 E(ANGL)=43.843 | | E(DIHE)=10.400 E(IMPR)=30.495 E(VDW )=42.130 E(ELEC)=105.375 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=6.680 | | 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 747446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8650.663 E(kin)=5734.962 temperature=328.660 | | Etotal =-14385.625 grad(E)=27.726 E(BOND)=2011.240 E(ANGL)=1549.255 | | E(DIHE)=2866.328 E(IMPR)=300.371 E(VDW )=767.413 E(ELEC)=-21995.479 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=107.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8502.521 E(kin)=5706.050 temperature=327.003 | | Etotal =-14208.571 grad(E)=28.074 E(BOND)=2037.240 E(ANGL)=1584.084 | | E(DIHE)=2878.122 E(IMPR)=307.518 E(VDW )=793.520 E(ELEC)=-21927.474 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=104.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.900 E(kin)=36.954 temperature=2.118 | | Etotal =100.043 grad(E)=0.166 E(BOND)=41.327 E(ANGL)=27.840 | | E(DIHE)=13.085 E(IMPR)=10.983 E(VDW )=13.747 E(ELEC)=62.615 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8390.589 E(kin)=5719.998 temperature=327.803 | | Etotal =-14110.588 grad(E)=28.212 E(BOND)=2047.290 E(ANGL)=1602.074 | | E(DIHE)=2882.676 E(IMPR)=313.314 E(VDW )=769.454 E(ELEC)=-21842.516 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=103.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.340 E(kin)=62.875 temperature=3.603 | | Etotal =155.098 grad(E)=0.277 E(BOND)=39.720 E(ANGL)=40.893 | | E(DIHE)=12.666 E(IMPR)=23.641 E(VDW )=39.512 E(ELEC)=121.368 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=6.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8681.969 E(kin)=5667.195 temperature=324.776 | | Etotal =-14349.164 grad(E)=28.205 E(BOND)=2073.968 E(ANGL)=1610.204 | | E(DIHE)=2864.819 E(IMPR)=284.094 E(VDW )=780.742 E(ELEC)=-22073.448 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=97.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8660.284 E(kin)=5674.152 temperature=325.175 | | Etotal =-14334.435 grad(E)=27.876 E(BOND)=2019.744 E(ANGL)=1570.857 | | E(DIHE)=2874.571 E(IMPR)=294.422 E(VDW )=794.726 E(ELEC)=-22001.127 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=99.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.807 E(kin)=30.874 temperature=1.769 | | Etotal =31.329 grad(E)=0.143 E(BOND)=37.650 E(ANGL)=22.827 | | E(DIHE)=7.632 E(IMPR)=8.843 E(VDW )=24.541 E(ELEC)=44.208 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=5.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8480.487 E(kin)=5704.716 temperature=326.927 | | Etotal =-14185.204 grad(E)=28.100 E(BOND)=2038.108 E(ANGL)=1591.668 | | E(DIHE)=2879.975 E(IMPR)=307.017 E(VDW )=777.878 E(ELEC)=-21895.386 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=101.759 | | E(COUP)=0.000 E(CARB)=0.000 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)=197.103 E(kin)=58.484 temperature=3.352 | | Etotal =165.829 grad(E)=0.288 E(BOND)=41.145 E(ANGL)=38.796 | | E(DIHE)=11.873 E(IMPR)=21.862 E(VDW )=37.195 E(ELEC)=126.737 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8750.699 E(kin)=5658.619 temperature=324.285 | | Etotal =-14409.318 grad(E)=27.751 E(BOND)=2019.628 E(ANGL)=1627.232 | | E(DIHE)=2873.730 E(IMPR)=279.266 E(VDW )=869.427 E(ELEC)=-22201.226 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=110.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8747.061 E(kin)=5678.500 temperature=325.424 | | Etotal =-14425.562 grad(E)=27.765 E(BOND)=2015.516 E(ANGL)=1570.628 | | E(DIHE)=2863.632 E(IMPR)=295.225 E(VDW )=869.705 E(ELEC)=-22161.443 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=107.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.117 E(kin)=33.689 temperature=1.931 | | Etotal =32.311 grad(E)=0.226 E(BOND)=35.485 E(ANGL)=26.772 | | E(DIHE)=3.863 E(IMPR)=8.216 E(VDW )=54.896 E(ELEC)=74.389 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=6.332 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8547.131 E(kin)=5698.162 temperature=326.551 | | Etotal =-14245.293 grad(E)=28.016 E(BOND)=2032.460 E(ANGL)=1586.408 | | E(DIHE)=2875.889 E(IMPR)=304.069 E(VDW )=800.835 E(ELEC)=-21961.900 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=103.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.332 E(kin)=54.570 temperature=3.127 | | Etotal =178.094 grad(E)=0.310 E(BOND)=40.990 E(ANGL)=37.296 | | E(DIHE)=12.631 E(IMPR)=20.036 E(VDW )=58.069 E(ELEC)=163.409 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.02368 -0.03328 0.03764 ang. mom. [amu A/ps] :-299685.15904-192948.75093 85432.13484 kin. ener. [Kcal/mol] : 1.07911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-9029.458 E(kin)=5256.917 temperature=301.264 | | Etotal =-14286.375 grad(E)=27.818 E(BOND)=1986.974 E(ANGL)=1673.822 | | E(DIHE)=2873.730 E(IMPR)=388.275 E(VDW )=869.427 E(ELEC)=-22201.226 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=110.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9520.719 E(kin)=5223.561 temperature=299.353 | | Etotal =-14744.279 grad(E)=27.405 E(BOND)=1911.639 E(ANGL)=1583.905 | | E(DIHE)=2878.222 E(IMPR)=280.689 E(VDW )=811.015 E(ELEC)=-22331.016 | | E(HARM)=0.000 E(CDIH)=17.877 E(NCS )=0.000 E(NOE )=103.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9315.520 E(kin)=5295.462 temperature=303.473 | | Etotal =-14610.982 grad(E)=27.195 E(BOND)=1942.927 E(ANGL)=1521.465 | | E(DIHE)=2880.063 E(IMPR)=304.996 E(VDW )=881.956 E(ELEC)=-22260.989 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=104.605 | | 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)=139.294 E(kin)=45.005 temperature=2.579 | | Etotal =128.110 grad(E)=0.434 E(BOND)=42.334 E(ANGL)=41.898 | | E(DIHE)=7.748 E(IMPR)=23.017 E(VDW )=26.516 E(ELEC)=56.239 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=3.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9584.800 E(kin)=5249.544 temperature=300.842 | | Etotal =-14834.344 grad(E)=26.756 E(BOND)=1915.125 E(ANGL)=1504.218 | | E(DIHE)=2884.749 E(IMPR)=276.649 E(VDW )=883.494 E(ELEC)=-22412.655 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=100.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9578.364 E(kin)=5242.053 temperature=300.412 | | Etotal =-14820.417 grad(E)=26.850 E(BOND)=1920.187 E(ANGL)=1479.287 | | E(DIHE)=2876.775 E(IMPR)=286.465 E(VDW )=851.160 E(ELEC)=-22350.355 | | E(HARM)=0.000 E(CDIH)=15.618 E(NCS )=0.000 E(NOE )=100.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.575 E(kin)=38.320 temperature=2.196 | | Etotal =38.122 grad(E)=0.238 E(BOND)=26.213 E(ANGL)=36.890 | | E(DIHE)=7.862 E(IMPR)=9.127 E(VDW )=30.078 E(ELEC)=53.570 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=4.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9446.942 E(kin)=5268.757 temperature=301.943 | | Etotal =-14715.700 grad(E)=27.022 E(BOND)=1931.557 E(ANGL)=1500.376 | | E(DIHE)=2878.419 E(IMPR)=295.731 E(VDW )=866.558 E(ELEC)=-22305.672 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=102.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.009 E(kin)=49.599 temperature=2.842 | | Etotal =141.062 grad(E)=0.390 E(BOND)=36.999 E(ANGL)=44.754 | | E(DIHE)=7.977 E(IMPR)=19.809 E(VDW )=32.264 E(ELEC)=70.802 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9640.798 E(kin)=5261.641 temperature=301.535 | | Etotal =-14902.439 grad(E)=26.449 E(BOND)=1844.510 E(ANGL)=1467.947 | | E(DIHE)=2862.229 E(IMPR)=283.116 E(VDW )=842.043 E(ELEC)=-22321.512 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=108.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9627.967 E(kin)=5241.316 temperature=300.370 | | Etotal =-14869.284 grad(E)=26.799 E(BOND)=1906.964 E(ANGL)=1488.780 | | E(DIHE)=2868.188 E(IMPR)=291.633 E(VDW )=851.804 E(ELEC)=-22391.225 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=102.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.590 E(kin)=29.806 temperature=1.708 | | Etotal =31.194 grad(E)=0.198 E(BOND)=35.503 E(ANGL)=22.736 | | E(DIHE)=7.976 E(IMPR)=14.558 E(VDW )=21.979 E(ELEC)=35.327 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9507.284 E(kin)=5259.610 temperature=301.419 | | Etotal =-14766.894 grad(E)=26.948 E(BOND)=1923.359 E(ANGL)=1496.511 | | E(DIHE)=2875.009 E(IMPR)=294.365 E(VDW )=861.640 E(ELEC)=-22334.190 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=102.593 | | E(COUP)=0.000 E(CARB)=0.000 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)=159.882 E(kin)=45.864 temperature=2.628 | | Etotal =137.229 grad(E)=0.354 E(BOND)=38.304 E(ANGL)=39.211 | | E(DIHE)=9.321 E(IMPR)=18.330 E(VDW )=30.057 E(ELEC)=73.379 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=4.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9713.187 E(kin)=5214.066 temperature=298.809 | | Etotal =-14927.253 grad(E)=26.788 E(BOND)=1881.876 E(ANGL)=1487.871 | | E(DIHE)=2869.013 E(IMPR)=309.284 E(VDW )=958.750 E(ELEC)=-22549.932 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=103.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9671.911 E(kin)=5243.810 temperature=300.513 | | Etotal =-14915.721 grad(E)=26.773 E(BOND)=1909.820 E(ANGL)=1474.742 | | E(DIHE)=2861.385 E(IMPR)=295.320 E(VDW )=898.854 E(ELEC)=-22468.906 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=100.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.632 E(kin)=28.522 temperature=1.635 | | Etotal =41.675 grad(E)=0.212 E(BOND)=33.957 E(ANGL)=27.979 | | E(DIHE)=8.579 E(IMPR)=12.282 E(VDW )=48.361 E(ELEC)=84.619 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9548.441 E(kin)=5255.660 temperature=301.192 | | Etotal =-14804.101 grad(E)=26.904 E(BOND)=1919.974 E(ANGL)=1491.068 | | E(DIHE)=2871.603 E(IMPR)=294.604 E(VDW )=870.944 E(ELEC)=-22367.869 | | E(HARM)=0.000 E(CDIH)=13.446 E(NCS )=0.000 E(NOE )=102.129 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.486 E(kin)=42.753 temperature=2.450 | | Etotal =136.788 grad(E)=0.333 E(BOND)=37.723 E(ANGL)=37.916 | | E(DIHE)=10.880 E(IMPR)=17.026 E(VDW )=39.012 E(ELEC)=96.079 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.00233 -0.02107 0.00664 ang. mom. [amu A/ps] :-197768.52813 54795.40258 113811.01609 kin. ener. [Kcal/mol] : 0.17263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-10087.252 E(kin)=4722.030 temperature=270.611 | | Etotal =-14809.282 grad(E)=27.079 E(BOND)=1853.745 E(ANGL)=1534.411 | | E(DIHE)=2869.013 E(IMPR)=408.846 E(VDW )=958.750 E(ELEC)=-22549.932 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=103.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10509.152 E(kin)=4811.299 temperature=275.727 | | Etotal =-15320.450 grad(E)=26.123 E(BOND)=1869.173 E(ANGL)=1353.052 | | E(DIHE)=2872.834 E(IMPR)=274.482 E(VDW )=757.898 E(ELEC)=-22560.146 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=102.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10353.833 E(kin)=4852.081 temperature=278.064 | | Etotal =-15205.914 grad(E)=26.177 E(BOND)=1834.978 E(ANGL)=1398.877 | | E(DIHE)=2872.682 E(IMPR)=293.059 E(VDW )=840.286 E(ELEC)=-22561.078 | | E(HARM)=0.000 E(CDIH)=14.035 E(NCS )=0.000 E(NOE )=101.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.426 E(kin)=46.870 temperature=2.686 | | Etotal =108.841 grad(E)=0.297 E(BOND)=46.366 E(ANGL)=34.428 | | E(DIHE)=7.152 E(IMPR)=23.792 E(VDW )=62.634 E(ELEC)=38.700 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=6.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10588.819 E(kin)=4785.657 temperature=274.257 | | Etotal =-15374.475 grad(E)=25.905 E(BOND)=1865.109 E(ANGL)=1355.721 | | E(DIHE)=2863.485 E(IMPR)=296.275 E(VDW )=951.917 E(ELEC)=-22818.934 | | E(HARM)=0.000 E(CDIH)=11.418 E(NCS )=0.000 E(NOE )=100.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10568.051 E(kin)=4806.882 temperature=275.474 | | Etotal =-15374.933 grad(E)=25.894 E(BOND)=1808.948 E(ANGL)=1370.612 | | E(DIHE)=2879.927 E(IMPR)=277.593 E(VDW )=894.759 E(ELEC)=-22717.102 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=97.997 | | 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)=20.563 E(kin)=27.429 temperature=1.572 | | Etotal =27.023 grad(E)=0.140 E(BOND)=41.487 E(ANGL)=31.209 | | E(DIHE)=8.919 E(IMPR)=11.825 E(VDW )=67.002 E(ELEC)=71.315 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=9.024 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10460.942 E(kin)=4829.481 temperature=276.769 | | Etotal =-15290.424 grad(E)=26.036 E(BOND)=1821.963 E(ANGL)=1384.745 | | E(DIHE)=2876.304 E(IMPR)=285.326 E(VDW )=867.523 E(ELEC)=-22639.090 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=99.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.631 E(kin)=44.557 temperature=2.553 | | Etotal =115.889 grad(E)=0.272 E(BOND)=45.879 E(ANGL)=35.768 | | E(DIHE)=8.858 E(IMPR)=20.316 E(VDW )=70.342 E(ELEC)=96.839 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10673.261 E(kin)=4752.483 temperature=272.356 | | Etotal =-15425.743 grad(E)=25.963 E(BOND)=1827.072 E(ANGL)=1379.545 | | E(DIHE)=2872.831 E(IMPR)=275.796 E(VDW )=956.596 E(ELEC)=-22860.493 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=102.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10667.786 E(kin)=4808.569 temperature=275.570 | | Etotal =-15476.355 grad(E)=25.780 E(BOND)=1803.362 E(ANGL)=1345.567 | | E(DIHE)=2866.784 E(IMPR)=278.015 E(VDW )=961.396 E(ELEC)=-22850.195 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=104.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.510 E(kin)=27.037 temperature=1.549 | | Etotal =27.067 grad(E)=0.106 E(BOND)=35.276 E(ANGL)=22.759 | | E(DIHE)=6.346 E(IMPR)=6.188 E(VDW )=15.733 E(ELEC)=42.388 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10529.890 E(kin)=4822.511 temperature=276.369 | | Etotal =-15352.401 grad(E)=25.950 E(BOND)=1815.763 E(ANGL)=1371.685 | | E(DIHE)=2873.131 E(IMPR)=282.889 E(VDW )=898.814 E(ELEC)=-22709.458 | | E(HARM)=0.000 E(CDIH)=13.530 E(NCS )=0.000 E(NOE )=101.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.423 E(kin)=40.797 temperature=2.338 | | Etotal =129.923 grad(E)=0.260 E(BOND)=43.531 E(ANGL)=36.968 | | E(DIHE)=9.267 E(IMPR)=17.315 E(VDW )=73.071 E(ELEC)=129.438 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=6.894 | | 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 757328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10730.908 E(kin)=4779.470 temperature=273.903 | | Etotal =-15510.378 grad(E)=25.636 E(BOND)=1869.005 E(ANGL)=1392.709 | | E(DIHE)=2861.074 E(IMPR)=280.860 E(VDW )=941.730 E(ELEC)=-22971.723 | | E(HARM)=0.000 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=105.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10737.351 E(kin)=4806.296 temperature=275.440 | | Etotal =-15543.647 grad(E)=25.671 E(BOND)=1793.881 E(ANGL)=1352.550 | | E(DIHE)=2875.090 E(IMPR)=276.426 E(VDW )=939.354 E(ELEC)=-22893.402 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=98.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.239 E(kin)=34.387 temperature=1.971 | | Etotal =47.036 grad(E)=0.217 E(BOND)=37.524 E(ANGL)=28.759 | | E(DIHE)=7.190 E(IMPR)=9.656 E(VDW )=9.792 E(ELEC)=53.057 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10581.755 E(kin)=4818.457 temperature=276.137 | | Etotal =-15400.212 grad(E)=25.881 E(BOND)=1810.292 E(ANGL)=1366.902 | | E(DIHE)=2873.621 E(IMPR)=281.273 E(VDW )=908.949 E(ELEC)=-22755.444 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=100.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.127 E(kin)=39.915 temperature=2.287 | | Etotal =141.672 grad(E)=0.278 E(BOND)=43.162 E(ANGL)=36.061 | | E(DIHE)=8.835 E(IMPR)=16.000 E(VDW )=65.854 E(ELEC)=140.048 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=6.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.04265 0.02843 -0.00345 ang. mom. [amu A/ps] :-139651.24821 70272.70280 249182.74382 kin. ener. [Kcal/mol] : 0.92311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-10998.474 E(kin)=4406.387 temperature=252.522 | | Etotal =-15404.862 grad(E)=25.956 E(BOND)=1840.283 E(ANGL)=1435.625 | | E(DIHE)=2861.074 E(IMPR)=372.182 E(VDW )=941.730 E(ELEC)=-22971.723 | | E(HARM)=0.000 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=105.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11614.309 E(kin)=4338.072 temperature=248.607 | | Etotal =-15952.381 grad(E)=24.668 E(BOND)=1733.458 E(ANGL)=1306.123 | | E(DIHE)=2856.832 E(IMPR)=274.427 E(VDW )=986.311 E(ELEC)=-23223.346 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=99.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11416.902 E(kin)=4435.880 temperature=254.212 | | Etotal =-15852.782 grad(E)=24.888 E(BOND)=1704.675 E(ANGL)=1294.341 | | E(DIHE)=2874.744 E(IMPR)=277.426 E(VDW )=933.410 E(ELEC)=-23050.015 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=100.514 | | 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)=188.306 E(kin)=57.039 temperature=3.269 | | Etotal =143.978 grad(E)=0.332 E(BOND)=35.259 E(ANGL)=47.005 | | E(DIHE)=8.395 E(IMPR)=14.469 E(VDW )=34.719 E(ELEC)=103.212 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11678.013 E(kin)=4336.978 temperature=248.544 | | Etotal =-16014.991 grad(E)=24.717 E(BOND)=1698.714 E(ANGL)=1250.718 | | E(DIHE)=2864.922 E(IMPR)=281.836 E(VDW )=1097.949 E(ELEC)=-23310.989 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=91.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11647.143 E(kin)=4370.235 temperature=250.450 | | Etotal =-16017.378 grad(E)=24.578 E(BOND)=1679.496 E(ANGL)=1255.083 | | E(DIHE)=2865.699 E(IMPR)=277.291 E(VDW )=1016.232 E(ELEC)=-23222.217 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=99.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.372 E(kin)=27.640 temperature=1.584 | | Etotal =36.417 grad(E)=0.138 E(BOND)=29.626 E(ANGL)=21.196 | | E(DIHE)=8.206 E(IMPR)=10.645 E(VDW )=33.362 E(ELEC)=63.259 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=3.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11532.022 E(kin)=4403.057 temperature=252.331 | | Etotal =-15935.080 grad(E)=24.733 E(BOND)=1692.086 E(ANGL)=1274.712 | | E(DIHE)=2870.222 E(IMPR)=277.358 E(VDW )=974.821 E(ELEC)=-23136.116 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=100.063 | | E(COUP)=0.000 E(CARB)=0.000 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)=177.158 E(kin)=55.552 temperature=3.184 | | Etotal =133.420 grad(E)=0.298 E(BOND)=34.914 E(ANGL)=41.409 | | E(DIHE)=9.453 E(IMPR)=12.702 E(VDW )=53.611 E(ELEC)=121.411 | | E(HARM)=0.000 E(CDIH)=2.454 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 | ------------------------------------------------------------------------------- NBONDS: found 761542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11753.637 E(kin)=4355.070 temperature=249.581 | | Etotal =-16108.706 grad(E)=24.443 E(BOND)=1668.936 E(ANGL)=1246.582 | | E(DIHE)=2881.734 E(IMPR)=268.491 E(VDW )=1103.857 E(ELEC)=-23386.433 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=96.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11729.137 E(kin)=4371.831 temperature=250.542 | | Etotal =-16100.968 grad(E)=24.448 E(BOND)=1676.138 E(ANGL)=1243.801 | | E(DIHE)=2873.601 E(IMPR)=265.228 E(VDW )=1111.804 E(ELEC)=-23377.913 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=95.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.846 E(kin)=21.215 temperature=1.216 | | Etotal =24.286 grad(E)=0.145 E(BOND)=32.547 E(ANGL)=15.499 | | E(DIHE)=6.521 E(IMPR)=12.101 E(VDW )=14.453 E(ELEC)=41.610 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11597.727 E(kin)=4392.649 temperature=251.735 | | Etotal =-15990.376 grad(E)=24.638 E(BOND)=1686.770 E(ANGL)=1264.408 | | E(DIHE)=2871.348 E(IMPR)=273.315 E(VDW )=1020.482 E(ELEC)=-23216.715 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=98.706 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.428 E(kin)=49.235 temperature=2.822 | | Etotal =134.830 grad(E)=0.290 E(BOND)=34.961 E(ANGL)=37.889 | | E(DIHE)=8.734 E(IMPR)=13.750 E(VDW )=78.457 E(ELEC)=152.959 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11774.925 E(kin)=4406.609 temperature=252.535 | | Etotal =-16181.533 grad(E)=24.356 E(BOND)=1660.997 E(ANGL)=1236.601 | | E(DIHE)=2872.601 E(IMPR)=247.996 E(VDW )=1089.011 E(ELEC)=-23384.608 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=87.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11766.665 E(kin)=4366.411 temperature=250.231 | | Etotal =-16133.076 grad(E)=24.447 E(BOND)=1685.749 E(ANGL)=1250.494 | | E(DIHE)=2872.926 E(IMPR)=262.367 E(VDW )=1103.629 E(ELEC)=-23413.806 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=95.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.319 E(kin)=20.763 temperature=1.190 | | Etotal =28.144 grad(E)=0.146 E(BOND)=30.648 E(ANGL)=18.436 | | E(DIHE)=4.730 E(IMPR)=8.421 E(VDW )=30.947 E(ELEC)=39.472 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=8.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11639.962 E(kin)=4386.089 temperature=251.359 | | Etotal =-16026.051 grad(E)=24.590 E(BOND)=1686.514 E(ANGL)=1260.930 | | E(DIHE)=2871.742 E(IMPR)=270.578 E(VDW )=1041.269 E(ELEC)=-23265.988 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=97.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.592 E(kin)=45.331 temperature=2.598 | | Etotal =132.855 grad(E)=0.274 E(BOND)=33.937 E(ANGL)=34.611 | | E(DIHE)=7.954 E(IMPR)=13.491 E(VDW )=78.437 E(ELEC)=158.809 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=6.337 | | 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] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.02533 -0.02467 -0.00741 ang. mom. [amu A/ps] : 205890.07991 305844.45141 -22646.72129 kin. ener. [Kcal/mol] : 0.45656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-12194.264 E(kin)=3892.628 temperature=223.079 | | Etotal =-16086.892 grad(E)=24.884 E(BOND)=1635.446 E(ANGL)=1276.006 | | E(DIHE)=2872.601 E(IMPR)=328.784 E(VDW )=1089.011 E(ELEC)=-23384.608 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=87.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12705.615 E(kin)=3979.412 temperature=228.053 | | Etotal =-16685.027 grad(E)=23.736 E(BOND)=1598.762 E(ANGL)=1171.926 | | E(DIHE)=2872.836 E(IMPR)=239.342 E(VDW )=1188.244 E(ELEC)=-23857.664 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=85.717 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12502.700 E(kin)=3990.534 temperature=228.690 | | Etotal =-16493.234 grad(E)=24.047 E(BOND)=1620.491 E(ANGL)=1187.941 | | E(DIHE)=2870.583 E(IMPR)=263.286 E(VDW )=1127.287 E(ELEC)=-23668.679 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=95.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.106 E(kin)=35.389 temperature=2.028 | | Etotal =149.373 grad(E)=0.255 E(BOND)=35.205 E(ANGL)=25.559 | | E(DIHE)=3.911 E(IMPR)=12.194 E(VDW )=37.717 E(ELEC)=141.978 | | E(HARM)=0.000 E(CDIH)=2.294 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 768144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12829.336 E(kin)=3913.319 temperature=224.265 | | Etotal =-16742.655 grad(E)=23.505 E(BOND)=1623.026 E(ANGL)=1183.791 | | E(DIHE)=2865.644 E(IMPR)=238.060 E(VDW )=1158.297 E(ELEC)=-23918.286 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=98.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12789.556 E(kin)=3939.519 temperature=225.767 | | Etotal =-16729.075 grad(E)=23.608 E(BOND)=1592.346 E(ANGL)=1152.516 | | E(DIHE)=2858.449 E(IMPR)=247.946 E(VDW )=1192.323 E(ELEC)=-23882.517 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=97.740 | | 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)=31.856 E(kin)=27.896 temperature=1.599 | | Etotal =34.006 grad(E)=0.167 E(BOND)=26.393 E(ANGL)=22.098 | | E(DIHE)=8.540 E(IMPR)=10.033 E(VDW )=22.407 E(ELEC)=29.008 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12646.128 E(kin)=3965.026 temperature=227.228 | | Etotal =-16611.154 grad(E)=23.828 E(BOND)=1606.419 E(ANGL)=1170.229 | | E(DIHE)=2864.516 E(IMPR)=255.616 E(VDW )=1159.805 E(ELEC)=-23775.598 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=96.769 | | 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 100 steps ----------------------- | E(kin)+E(total)=188.089 E(kin)=40.816 temperature=2.339 | | Etotal =160.124 grad(E)=0.307 E(BOND)=34.147 E(ANGL)=29.741 | | E(DIHE)=8.995 E(IMPR)=13.546 E(VDW )=44.942 E(ELEC)=148.092 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12835.952 E(kin)=3913.036 temperature=224.249 | | Etotal =-16748.988 grad(E)=23.495 E(BOND)=1618.900 E(ANGL)=1175.127 | | E(DIHE)=2856.018 E(IMPR)=249.781 E(VDW )=1237.581 E(ELEC)=-24003.712 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=106.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12807.570 E(kin)=3926.667 temperature=225.030 | | Etotal =-16734.237 grad(E)=23.575 E(BOND)=1588.497 E(ANGL)=1151.945 | | E(DIHE)=2862.456 E(IMPR)=250.210 E(VDW )=1235.373 E(ELEC)=-23932.018 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=98.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.556 E(kin)=19.303 temperature=1.106 | | Etotal =24.636 grad(E)=0.134 E(BOND)=25.758 E(ANGL)=17.385 | | E(DIHE)=6.974 E(IMPR)=8.382 E(VDW )=28.453 E(ELEC)=44.553 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=5.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12699.942 E(kin)=3952.240 temperature=226.496 | | Etotal =-16652.182 grad(E)=23.744 E(BOND)=1600.445 E(ANGL)=1164.134 | | E(DIHE)=2863.829 E(IMPR)=253.814 E(VDW )=1184.994 E(ELEC)=-23827.738 | | E(HARM)=0.000 E(CDIH)=11.114 E(NCS )=0.000 E(NOE )=97.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.663 E(kin)=39.520 temperature=2.265 | | Etotal =143.743 grad(E)=0.289 E(BOND)=32.709 E(ANGL)=27.654 | | E(DIHE)=8.432 E(IMPR)=12.339 E(VDW )=53.716 E(ELEC)=143.943 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=5.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12794.871 E(kin)=3932.570 temperature=225.368 | | Etotal =-16727.441 grad(E)=23.690 E(BOND)=1582.273 E(ANGL)=1161.011 | | E(DIHE)=2861.334 E(IMPR)=262.065 E(VDW )=1181.298 E(ELEC)=-23904.577 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=118.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12829.067 E(kin)=3921.960 temperature=224.760 | | Etotal =-16751.027 grad(E)=23.555 E(BOND)=1584.480 E(ANGL)=1148.133 | | E(DIHE)=2866.740 E(IMPR)=249.673 E(VDW )=1207.256 E(ELEC)=-23919.102 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=100.369 | | 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)=18.283 E(kin)=19.092 temperature=1.094 | | Etotal =27.095 grad(E)=0.107 E(BOND)=25.781 E(ANGL)=21.745 | | E(DIHE)=4.717 E(IMPR)=7.341 E(VDW )=35.225 E(ELEC)=51.657 | | E(HARM)=0.000 E(CDIH)=2.089 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12732.223 E(kin)=3944.670 temperature=226.062 | | Etotal =-16676.893 grad(E)=23.696 E(BOND)=1596.454 E(ANGL)=1160.134 | | E(DIHE)=2864.557 E(IMPR)=252.779 E(VDW )=1190.560 E(ELEC)=-23850.579 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=98.012 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.094 E(kin)=37.873 temperature=2.170 | | Etotal =132.333 grad(E)=0.268 E(BOND)=31.881 E(ANGL)=27.198 | | E(DIHE)=7.776 E(IMPR)=11.440 E(VDW )=50.667 E(ELEC)=133.312 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 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] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.02042 0.01290 0.02417 ang. mom. [amu A/ps] : -17897.29450 -93531.43912 -89649.30200 kin. ener. [Kcal/mol] : 0.40842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-13210.068 E(kin)=3483.776 temperature=199.649 | | Etotal =-16693.844 grad(E)=23.816 E(BOND)=1559.462 E(ANGL)=1198.734 | | E(DIHE)=2861.334 E(IMPR)=280.751 E(VDW )=1181.298 E(ELEC)=-23904.577 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=118.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13729.634 E(kin)=3505.089 temperature=200.870 | | Etotal =-17234.723 grad(E)=22.378 E(BOND)=1515.124 E(ANGL)=1047.888 | | E(DIHE)=2873.063 E(IMPR)=240.207 E(VDW )=1220.790 E(ELEC)=-24241.657 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=97.231 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13543.240 E(kin)=3553.131 temperature=203.623 | | Etotal =-17096.371 grad(E)=22.674 E(BOND)=1504.913 E(ANGL)=1064.485 | | E(DIHE)=2865.283 E(IMPR)=237.519 E(VDW )=1169.374 E(ELEC)=-24047.748 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=98.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.876 E(kin)=42.426 temperature=2.431 | | Etotal =132.237 grad(E)=0.368 E(BOND)=32.169 E(ANGL)=33.840 | | E(DIHE)=6.253 E(IMPR)=12.418 E(VDW )=38.136 E(ELEC)=121.784 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13853.135 E(kin)=3525.166 temperature=202.021 | | Etotal =-17378.301 grad(E)=21.866 E(BOND)=1516.892 E(ANGL)=1034.275 | | E(DIHE)=2878.822 E(IMPR)=222.887 E(VDW )=1275.163 E(ELEC)=-24406.922 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=93.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13787.141 E(kin)=3504.854 temperature=200.857 | | Etotal =-17291.995 grad(E)=22.320 E(BOND)=1490.252 E(ANGL)=1041.393 | | E(DIHE)=2874.731 E(IMPR)=229.167 E(VDW )=1289.676 E(ELEC)=-24323.258 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=97.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.264 E(kin)=25.197 temperature=1.444 | | Etotal =45.738 grad(E)=0.216 E(BOND)=34.471 E(ANGL)=17.538 | | E(DIHE)=3.766 E(IMPR)=10.247 E(VDW )=30.928 E(ELEC)=68.969 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13665.190 E(kin)=3528.993 temperature=202.240 | | Etotal =-17194.183 grad(E)=22.497 E(BOND)=1497.583 E(ANGL)=1052.939 | | E(DIHE)=2870.007 E(IMPR)=233.343 E(VDW )=1229.525 E(ELEC)=-24185.503 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=98.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.839 E(kin)=42.427 temperature=2.431 | | Etotal =139.128 grad(E)=0.350 E(BOND)=34.136 E(ANGL)=29.320 | | E(DIHE)=6.997 E(IMPR)=12.126 E(VDW )=69.452 E(ELEC)=169.618 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=5.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13857.068 E(kin)=3506.885 temperature=200.973 | | Etotal =-17363.953 grad(E)=22.144 E(BOND)=1480.750 E(ANGL)=1052.335 | | E(DIHE)=2872.281 E(IMPR)=224.206 E(VDW )=1275.107 E(ELEC)=-24368.289 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=92.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13879.270 E(kin)=3490.431 temperature=200.030 | | Etotal =-17369.701 grad(E)=22.196 E(BOND)=1484.255 E(ANGL)=1033.083 | | E(DIHE)=2876.544 E(IMPR)=226.655 E(VDW )=1270.429 E(ELEC)=-24366.739 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=94.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.931 E(kin)=23.142 temperature=1.326 | | Etotal =25.905 grad(E)=0.194 E(BOND)=35.722 E(ANGL)=19.669 | | E(DIHE)=5.612 E(IMPR)=10.025 E(VDW )=12.025 E(ELEC)=38.306 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13736.550 E(kin)=3516.139 temperature=201.503 | | Etotal =-17252.689 grad(E)=22.397 E(BOND)=1493.140 E(ANGL)=1046.320 | | E(DIHE)=2872.186 E(IMPR)=231.114 E(VDW )=1243.160 E(ELEC)=-24245.915 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=97.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.065 E(kin)=41.340 temperature=2.369 | | Etotal =141.329 grad(E)=0.338 E(BOND)=35.238 E(ANGL)=28.101 | | E(DIHE)=7.255 E(IMPR)=11.894 E(VDW )=60.297 E(ELEC)=164.221 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13917.880 E(kin)=3517.490 temperature=201.581 | | Etotal =-17435.370 grad(E)=22.001 E(BOND)=1450.490 E(ANGL)=1029.279 | | E(DIHE)=2876.236 E(IMPR)=222.158 E(VDW )=1325.051 E(ELEC)=-24440.951 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=91.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13908.238 E(kin)=3498.052 temperature=200.467 | | Etotal =-17406.290 grad(E)=22.120 E(BOND)=1481.150 E(ANGL)=1018.065 | | E(DIHE)=2873.221 E(IMPR)=225.486 E(VDW )=1305.696 E(ELEC)=-24415.791 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=96.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.602 E(kin)=23.209 temperature=1.330 | | Etotal =27.331 grad(E)=0.131 E(BOND)=35.017 E(ANGL)=17.010 | | E(DIHE)=8.047 E(IMPR)=7.641 E(VDW )=21.760 E(ELEC)=47.932 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13779.472 E(kin)=3511.617 temperature=201.244 | | Etotal =-17291.089 grad(E)=22.327 E(BOND)=1490.143 E(ANGL)=1039.256 | | E(DIHE)=2872.445 E(IMPR)=229.707 E(VDW )=1258.794 E(ELEC)=-24288.384 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=96.881 | | E(COUP)=0.000 E(CARB)=0.000 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)=166.210 E(kin)=38.442 temperature=2.203 | | Etotal =139.968 grad(E)=0.323 E(BOND)=35.564 E(ANGL)=28.536 | | E(DIHE)=7.474 E(IMPR)=11.253 E(VDW )=59.820 E(ELEC)=161.900 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=5.276 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.03094 0.00199 0.00794 ang. mom. [amu A/ps] : -21869.59379 9944.79751 -28030.20637 kin. ener. [Kcal/mol] : 0.35822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-14375.503 E(kin)=3037.289 temperature=174.061 | | Etotal =-17412.792 grad(E)=22.082 E(BOND)=1429.572 E(ANGL)=1064.520 | | E(DIHE)=2876.236 E(IMPR)=230.411 E(VDW )=1325.051 E(ELEC)=-24440.951 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=91.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14734.505 E(kin)=3058.685 temperature=175.288 | | Etotal =-17793.191 grad(E)=21.245 E(BOND)=1408.017 E(ANGL)=971.475 | | E(DIHE)=2872.011 E(IMPR)=215.023 E(VDW )=1233.540 E(ELEC)=-24595.634 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=94.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14594.160 E(kin)=3098.098 temperature=177.546 | | Etotal =-17692.258 grad(E)=21.269 E(BOND)=1408.455 E(ANGL)=958.310 | | E(DIHE)=2872.572 E(IMPR)=212.435 E(VDW )=1250.781 E(ELEC)=-24496.525 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=92.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.438 E(kin)=25.677 temperature=1.472 | | Etotal =98.438 grad(E)=0.295 E(BOND)=24.976 E(ANGL)=24.533 | | E(DIHE)=3.710 E(IMPR)=7.930 E(VDW )=28.569 E(ELEC)=52.634 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=6.391 | | 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 781332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14811.802 E(kin)=3044.897 temperature=174.497 | | Etotal =-17856.699 grad(E)=20.888 E(BOND)=1406.086 E(ANGL)=964.531 | | E(DIHE)=2876.474 E(IMPR)=209.407 E(VDW )=1328.239 E(ELEC)=-24748.570 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=96.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14785.899 E(kin)=3062.427 temperature=175.502 | | Etotal =-17848.327 grad(E)=20.933 E(BOND)=1400.828 E(ANGL)=936.232 | | E(DIHE)=2862.268 E(IMPR)=208.386 E(VDW )=1308.849 E(ELEC)=-24674.872 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=98.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.672 E(kin)=20.208 temperature=1.158 | | Etotal =21.277 grad(E)=0.187 E(BOND)=23.276 E(ANGL)=19.494 | | E(DIHE)=6.987 E(IMPR)=7.569 E(VDW )=30.162 E(ELEC)=50.869 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14690.030 E(kin)=3080.263 temperature=176.524 | | Etotal =-17770.293 grad(E)=21.101 E(BOND)=1404.642 E(ANGL)=947.271 | | E(DIHE)=2867.420 E(IMPR)=210.411 E(VDW )=1279.815 E(ELEC)=-24585.699 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=95.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.555 E(kin)=29.188 temperature=1.673 | | Etotal =105.644 grad(E)=0.299 E(BOND)=24.441 E(ANGL)=24.755 | | E(DIHE)=7.605 E(IMPR)=8.011 E(VDW )=41.303 E(ELEC)=103.106 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=7.091 | | 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 783006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14841.214 E(kin)=3079.781 temperature=176.497 | | Etotal =-17920.995 grad(E)=20.688 E(BOND)=1384.708 E(ANGL)=916.405 | | E(DIHE)=2870.075 E(IMPR)=201.788 E(VDW )=1332.146 E(ELEC)=-24732.587 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=93.494 | | 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)=-14840.066 E(kin)=3057.734 temperature=175.233 | | Etotal =-17897.800 grad(E)=20.859 E(BOND)=1397.877 E(ANGL)=922.395 | | E(DIHE)=2873.208 E(IMPR)=206.504 E(VDW )=1341.063 E(ELEC)=-24737.850 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=90.029 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.035 E(kin)=23.442 temperature=1.343 | | Etotal =24.303 grad(E)=0.233 E(BOND)=25.861 E(ANGL)=16.556 | | E(DIHE)=6.999 E(IMPR)=7.841 E(VDW )=11.928 E(ELEC)=21.983 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14740.042 E(kin)=3072.753 temperature=176.094 | | Etotal =-17812.795 grad(E)=21.020 E(BOND)=1402.387 E(ANGL)=938.979 | | E(DIHE)=2869.349 E(IMPR)=209.108 E(VDW )=1300.231 E(ELEC)=-24636.416 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=93.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.773 E(kin)=29.393 temperature=1.684 | | Etotal =106.067 grad(E)=0.301 E(BOND)=25.126 E(ANGL)=25.247 | | E(DIHE)=7.895 E(IMPR)=8.165 E(VDW )=44.926 E(ELEC)=111.323 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=6.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14881.680 E(kin)=3033.721 temperature=173.857 | | Etotal =-17915.401 grad(E)=20.727 E(BOND)=1387.248 E(ANGL)=953.218 | | E(DIHE)=2840.098 E(IMPR)=198.914 E(VDW )=1410.336 E(ELEC)=-24826.279 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=114.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14863.959 E(kin)=3057.662 temperature=175.229 | | Etotal =-17921.621 grad(E)=20.813 E(BOND)=1392.987 E(ANGL)=924.920 | | E(DIHE)=2860.978 E(IMPR)=201.848 E(VDW )=1350.437 E(ELEC)=-24758.375 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=96.624 | | 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)=13.919 E(kin)=16.868 temperature=0.967 | | Etotal =20.258 grad(E)=0.157 E(BOND)=26.323 E(ANGL)=14.096 | | E(DIHE)=9.293 E(IMPR)=8.633 E(VDW )=24.487 E(ELEC)=42.606 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14771.021 E(kin)=3068.980 temperature=175.878 | | Etotal =-17840.002 grad(E)=20.968 E(BOND)=1400.037 E(ANGL)=935.464 | | E(DIHE)=2867.256 E(IMPR)=207.293 E(VDW )=1312.783 E(ELEC)=-24666.906 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=94.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.846 E(kin)=27.600 temperature=1.582 | | Etotal =103.735 grad(E)=0.286 E(BOND)=25.754 E(ANGL)=23.766 | | E(DIHE)=9.026 E(IMPR)=8.861 E(VDW )=46.220 E(ELEC)=111.970 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.01605 0.02351 -0.00376 ang. mom. [amu A/ps] :-107333.33236 35084.90043 144683.95552 kin. ener. [Kcal/mol] : 0.28836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-15200.011 E(kin)=2683.342 temperature=153.777 | | Etotal =-17883.353 grad(E)=20.871 E(BOND)=1376.139 E(ANGL)=987.412 | | E(DIHE)=2840.098 E(IMPR)=207.878 E(VDW )=1410.336 E(ELEC)=-24826.279 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=114.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15736.801 E(kin)=2648.615 temperature=151.787 | | Etotal =-18385.416 grad(E)=19.381 E(BOND)=1286.497 E(ANGL)=859.583 | | E(DIHE)=2855.396 E(IMPR)=176.657 E(VDW )=1333.850 E(ELEC)=-24999.632 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=93.739 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15561.830 E(kin)=2682.053 temperature=153.703 | | Etotal =-18243.882 grad(E)=19.681 E(BOND)=1319.597 E(ANGL)=865.268 | | E(DIHE)=2850.394 E(IMPR)=185.135 E(VDW )=1308.671 E(ELEC)=-24881.693 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=100.156 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.943 E(kin)=42.609 temperature=2.442 | | Etotal =117.717 grad(E)=0.312 E(BOND)=27.246 E(ANGL)=27.124 | | E(DIHE)=3.470 E(IMPR)=10.346 E(VDW )=36.920 E(ELEC)=61.002 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15805.142 E(kin)=2622.158 temperature=150.271 | | Etotal =-18427.300 grad(E)=19.125 E(BOND)=1307.538 E(ANGL)=832.449 | | E(DIHE)=2877.552 E(IMPR)=179.522 E(VDW )=1427.728 E(ELEC)=-25161.735 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=99.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15784.721 E(kin)=2624.714 temperature=150.418 | | Etotal =-18409.435 grad(E)=19.299 E(BOND)=1302.435 E(ANGL)=829.213 | | E(DIHE)=2865.433 E(IMPR)=184.446 E(VDW )=1394.805 E(ELEC)=-25087.210 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=91.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.020 E(kin)=20.655 temperature=1.184 | | Etotal =21.086 grad(E)=0.207 E(BOND)=18.305 E(ANGL)=18.144 | | E(DIHE)=5.042 E(IMPR)=8.043 E(VDW )=46.402 E(ELEC)=57.349 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15673.275 E(kin)=2653.383 temperature=152.060 | | Etotal =-18326.659 grad(E)=19.490 E(BOND)=1311.016 E(ANGL)=847.240 | | E(DIHE)=2857.913 E(IMPR)=184.790 E(VDW )=1351.738 E(ELEC)=-24984.452 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=96.011 | | E(COUP)=0.000 E(CARB)=0.000 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)=157.137 E(kin)=44.079 temperature=2.526 | | Etotal =118.334 grad(E)=0.326 E(BOND)=24.746 E(ANGL)=29.282 | | E(DIHE)=8.676 E(IMPR)=9.273 E(VDW )=60.107 E(ELEC)=118.593 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.915 | | 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 786773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15865.837 E(kin)=2626.020 temperature=150.492 | | Etotal =-18491.856 grad(E)=19.048 E(BOND)=1286.448 E(ANGL)=839.669 | | E(DIHE)=2871.505 E(IMPR)=168.892 E(VDW )=1407.155 E(ELEC)=-25169.100 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=93.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15836.235 E(kin)=2624.930 temperature=150.430 | | Etotal =-18461.165 grad(E)=19.237 E(BOND)=1300.502 E(ANGL)=827.630 | | E(DIHE)=2868.351 E(IMPR)=182.069 E(VDW )=1430.034 E(ELEC)=-25174.287 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=95.692 | | 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)=17.894 E(kin)=17.359 temperature=0.995 | | Etotal =23.637 grad(E)=0.202 E(BOND)=17.244 E(ANGL)=13.894 | | E(DIHE)=3.467 E(IMPR)=6.605 E(VDW )=12.936 E(ELEC)=19.886 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15727.595 E(kin)=2643.899 temperature=151.517 | | Etotal =-18371.494 grad(E)=19.406 E(BOND)=1307.511 E(ANGL)=840.704 | | E(DIHE)=2861.392 E(IMPR)=183.883 E(VDW )=1377.837 E(ELEC)=-25047.730 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=95.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.898 E(kin)=39.695 temperature=2.275 | | Etotal =116.370 grad(E)=0.314 E(BOND)=23.063 E(ANGL)=26.859 | | E(DIHE)=8.854 E(IMPR)=8.574 E(VDW )=61.860 E(ELEC)=132.349 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=6.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15900.934 E(kin)=2615.217 temperature=149.873 | | Etotal =-18516.150 grad(E)=19.085 E(BOND)=1255.516 E(ANGL)=838.391 | | E(DIHE)=2860.271 E(IMPR)=186.179 E(VDW )=1464.119 E(ELEC)=-25223.197 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=95.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15879.792 E(kin)=2621.809 temperature=150.251 | | Etotal =-18501.601 grad(E)=19.157 E(BOND)=1291.668 E(ANGL)=831.326 | | E(DIHE)=2862.091 E(IMPR)=178.953 E(VDW )=1428.021 E(ELEC)=-25192.916 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=91.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.331 E(kin)=11.790 temperature=0.676 | | Etotal =18.061 grad(E)=0.137 E(BOND)=20.210 E(ANGL)=16.745 | | E(DIHE)=3.869 E(IMPR)=6.996 E(VDW )=18.249 E(ELEC)=34.982 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15765.644 E(kin)=2638.376 temperature=151.200 | | Etotal =-18404.021 grad(E)=19.344 E(BOND)=1303.550 E(ANGL)=838.359 | | E(DIHE)=2861.567 E(IMPR)=182.651 E(VDW )=1390.383 E(ELEC)=-25084.027 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=94.772 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.739 E(kin)=36.166 temperature=2.073 | | Etotal =115.810 grad(E)=0.301 E(BOND)=23.412 E(ANGL)=25.053 | | E(DIHE)=7.914 E(IMPR)=8.481 E(VDW )=58.527 E(ELEC)=131.892 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 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] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.02361 0.02379 0.01889 ang. mom. [amu A/ps] :-180249.21039-206126.34654 121241.97440 kin. ener. [Kcal/mol] : 0.51779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-16308.562 E(kin)=2172.473 temperature=124.500 | | Etotal =-18481.034 grad(E)=19.257 E(BOND)=1255.516 E(ANGL)=868.081 | | E(DIHE)=2860.271 E(IMPR)=191.604 E(VDW )=1464.119 E(ELEC)=-25223.197 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=95.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16761.813 E(kin)=2233.497 temperature=127.998 | | Etotal =-18995.310 grad(E)=17.718 E(BOND)=1192.155 E(ANGL)=728.760 | | E(DIHE)=2863.388 E(IMPR)=165.415 E(VDW )=1466.080 E(ELEC)=-25514.657 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=95.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16589.479 E(kin)=2237.593 temperature=128.232 | | Etotal =-18827.071 grad(E)=18.207 E(BOND)=1219.590 E(ANGL)=770.190 | | E(DIHE)=2863.446 E(IMPR)=168.173 E(VDW )=1425.499 E(ELEC)=-25375.699 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=93.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.928 E(kin)=32.354 temperature=1.854 | | Etotal =121.122 grad(E)=0.354 E(BOND)=24.920 E(ANGL)=31.531 | | E(DIHE)=5.214 E(IMPR)=5.686 E(VDW )=20.442 E(ELEC)=77.455 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16841.954 E(kin)=2173.146 temperature=124.539 | | Etotal =-19015.101 grad(E)=17.763 E(BOND)=1222.639 E(ANGL)=735.163 | | E(DIHE)=2864.532 E(IMPR)=172.739 E(VDW )=1539.622 E(ELEC)=-25653.281 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=95.458 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16808.306 E(kin)=2189.507 temperature=125.477 | | Etotal =-18997.813 grad(E)=17.773 E(BOND)=1201.906 E(ANGL)=730.705 | | E(DIHE)=2865.730 E(IMPR)=166.281 E(VDW )=1522.681 E(ELEC)=-25588.242 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=94.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.091 E(kin)=16.964 temperature=0.972 | | Etotal =24.616 grad(E)=0.168 E(BOND)=15.321 E(ANGL)=14.404 | | E(DIHE)=3.825 E(IMPR)=5.923 E(VDW )=18.431 E(ELEC)=42.876 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=2.815 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16698.892 E(kin)=2213.550 temperature=126.854 | | Etotal =-18912.442 grad(E)=17.990 E(BOND)=1210.748 E(ANGL)=750.448 | | E(DIHE)=2864.588 E(IMPR)=167.227 E(VDW )=1474.090 E(ELEC)=-25481.971 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=93.902 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.148 E(kin)=35.290 temperature=2.022 | | Etotal =122.174 grad(E)=0.352 E(BOND)=22.496 E(ANGL)=31.474 | | E(DIHE)=4.713 E(IMPR)=5.882 E(VDW )=52.344 E(ELEC)=123.339 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=3.222 | | 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 788983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16843.030 E(kin)=2183.831 temperature=125.151 | | Etotal =-19026.862 grad(E)=17.569 E(BOND)=1159.714 E(ANGL)=746.162 | | E(DIHE)=2862.132 E(IMPR)=164.170 E(VDW )=1503.357 E(ELEC)=-25563.274 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=94.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16850.867 E(kin)=2181.379 temperature=125.011 | | Etotal =-19032.246 grad(E)=17.683 E(BOND)=1190.575 E(ANGL)=730.899 | | E(DIHE)=2860.542 E(IMPR)=167.386 E(VDW )=1500.000 E(ELEC)=-25582.222 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=92.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.460 E(kin)=13.210 temperature=0.757 | | Etotal =13.835 grad(E)=0.157 E(BOND)=17.912 E(ANGL)=12.210 | | E(DIHE)=4.217 E(IMPR)=6.270 E(VDW )=14.088 E(ELEC)=21.654 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16749.551 E(kin)=2202.826 temperature=126.240 | | Etotal =-18952.377 grad(E)=17.888 E(BOND)=1204.024 E(ANGL)=743.932 | | E(DIHE)=2863.239 E(IMPR)=167.280 E(VDW )=1482.727 E(ELEC)=-25515.388 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=93.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.324 E(kin)=33.443 temperature=1.917 | | Etotal =114.910 grad(E)=0.334 E(BOND)=23.125 E(ANGL)=28.196 | | E(DIHE)=4.937 E(IMPR)=6.014 E(VDW )=45.188 E(ELEC)=111.943 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16866.361 E(kin)=2183.184 temperature=125.114 | | Etotal =-19049.546 grad(E)=17.770 E(BOND)=1176.823 E(ANGL)=740.526 | | E(DIHE)=2855.367 E(IMPR)=172.762 E(VDW )=1490.266 E(ELEC)=-25590.863 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=97.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16854.510 E(kin)=2184.700 temperature=125.201 | | Etotal =-19039.210 grad(E)=17.685 E(BOND)=1186.732 E(ANGL)=722.897 | | E(DIHE)=2862.833 E(IMPR)=163.719 E(VDW )=1504.586 E(ELEC)=-25584.292 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=96.429 | | 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)=9.981 E(kin)=10.780 temperature=0.618 | | Etotal =14.228 grad(E)=0.125 E(BOND)=13.890 E(ANGL)=12.840 | | E(DIHE)=5.660 E(IMPR)=5.411 E(VDW )=19.773 E(ELEC)=16.052 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=5.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16775.791 E(kin)=2198.295 temperature=125.980 | | Etotal =-18974.085 grad(E)=17.837 E(BOND)=1199.701 E(ANGL)=738.673 | | E(DIHE)=2863.138 E(IMPR)=166.390 E(VDW )=1488.192 E(ELEC)=-25532.614 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=94.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.652 E(kin)=30.487 temperature=1.747 | | Etotal =106.619 grad(E)=0.309 E(BOND)=22.480 E(ANGL)=26.841 | | E(DIHE)=5.130 E(IMPR)=6.069 E(VDW )=41.458 E(ELEC)=101.750 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=4.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.00147 0.02864 -0.00053 ang. mom. [amu A/ps] : -32622.40984 -69108.84279 -59488.71719 kin. ener. [Kcal/mol] : 0.28783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-17281.471 E(kin)=1744.080 temperature=99.950 | | Etotal =-19025.551 grad(E)=17.888 E(BOND)=1176.823 E(ANGL)=764.521 | | E(DIHE)=2855.367 E(IMPR)=172.762 E(VDW )=1490.266 E(ELEC)=-25590.863 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=97.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17753.706 E(kin)=1767.479 temperature=101.291 | | Etotal =-19521.185 grad(E)=15.918 E(BOND)=1062.780 E(ANGL)=637.143 | | E(DIHE)=2852.645 E(IMPR)=158.565 E(VDW )=1574.384 E(ELEC)=-25905.787 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=91.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17575.891 E(kin)=1802.406 temperature=103.293 | | Etotal =-19378.297 grad(E)=16.509 E(BOND)=1116.861 E(ANGL)=657.245 | | E(DIHE)=2855.334 E(IMPR)=149.087 E(VDW )=1541.832 E(ELEC)=-25800.058 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=94.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.431 E(kin)=35.170 temperature=2.016 | | Etotal =128.376 grad(E)=0.408 E(BOND)=24.183 E(ANGL)=30.622 | | E(DIHE)=5.076 E(IMPR)=7.096 E(VDW )=26.508 E(ELEC)=104.683 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17776.965 E(kin)=1736.571 temperature=99.520 | | Etotal =-19513.536 grad(E)=16.120 E(BOND)=1121.649 E(ANGL)=650.382 | | E(DIHE)=2860.019 E(IMPR)=149.512 E(VDW )=1647.948 E(ELEC)=-26044.891 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=94.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17763.446 E(kin)=1747.283 temperature=100.134 | | Etotal =-19510.728 grad(E)=16.093 E(BOND)=1099.133 E(ANGL)=633.637 | | E(DIHE)=2857.821 E(IMPR)=147.215 E(VDW )=1592.073 E(ELEC)=-25939.273 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=90.389 | | 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)=7.549 E(kin)=14.387 temperature=0.825 | | Etotal =16.151 grad(E)=0.176 E(BOND)=15.526 E(ANGL)=11.333 | | E(DIHE)=2.547 E(IMPR)=5.479 E(VDW )=41.192 E(ELEC)=50.533 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17669.668 E(kin)=1774.845 temperature=101.713 | | Etotal =-19444.513 grad(E)=16.301 E(BOND)=1107.997 E(ANGL)=645.441 | | E(DIHE)=2856.577 E(IMPR)=148.151 E(VDW )=1566.952 E(ELEC)=-25869.666 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=92.575 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.906 E(kin)=38.492 temperature=2.206 | | Etotal =112.939 grad(E)=0.377 E(BOND)=22.170 E(ANGL)=25.931 | | E(DIHE)=4.204 E(IMPR)=6.408 E(VDW )=42.788 E(ELEC)=107.709 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=4.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17809.695 E(kin)=1753.401 temperature=100.484 | | Etotal =-19563.096 grad(E)=15.968 E(BOND)=1085.958 E(ANGL)=631.822 | | E(DIHE)=2866.472 E(IMPR)=151.340 E(VDW )=1603.334 E(ELEC)=-26006.408 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=97.332 | | 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)=-17801.798 E(kin)=1749.399 temperature=100.255 | | Etotal =-19551.197 grad(E)=16.000 E(BOND)=1096.963 E(ANGL)=630.338 | | E(DIHE)=2858.026 E(IMPR)=149.393 E(VDW )=1625.513 E(ELEC)=-26017.514 | | E(HARM)=0.000 E(CDIH)=8.789 E(NCS )=0.000 E(NOE )=97.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.907 E(kin)=11.268 temperature=0.646 | | Etotal =13.926 grad(E)=0.096 E(BOND)=10.803 E(ANGL)=8.286 | | E(DIHE)=3.834 E(IMPR)=4.431 E(VDW )=14.244 E(ELEC)=13.569 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.428 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17713.711 E(kin)=1766.363 temperature=101.227 | | Etotal =-19480.074 grad(E)=16.200 E(BOND)=1104.319 E(ANGL)=640.407 | | E(DIHE)=2857.060 E(IMPR)=148.565 E(VDW )=1586.473 E(ELEC)=-25918.948 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=94.148 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.758 E(kin)=34.263 temperature=1.964 | | Etotal =105.344 grad(E)=0.343 E(BOND)=19.840 E(ANGL)=22.844 | | E(DIHE)=4.141 E(IMPR)=5.853 E(VDW )=45.279 E(ELEC)=112.486 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17812.547 E(kin)=1731.291 temperature=99.217 | | Etotal =-19543.838 grad(E)=16.052 E(BOND)=1087.106 E(ANGL)=640.808 | | E(DIHE)=2862.646 E(IMPR)=143.500 E(VDW )=1556.137 E(ELEC)=-25932.621 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=92.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17818.737 E(kin)=1744.842 temperature=99.994 | | Etotal =-19563.579 grad(E)=15.952 E(BOND)=1093.266 E(ANGL)=633.459 | | E(DIHE)=2864.614 E(IMPR)=147.858 E(VDW )=1565.776 E(ELEC)=-25966.471 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=90.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.943 E(kin)=10.042 temperature=0.575 | | Etotal =10.549 grad(E)=0.085 E(BOND)=11.013 E(ANGL)=12.172 | | E(DIHE)=3.235 E(IMPR)=4.379 E(VDW )=20.260 E(ELEC)=23.843 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.067 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17739.968 E(kin)=1760.982 temperature=100.919 | | Etotal =-19500.950 grad(E)=16.138 E(BOND)=1101.556 E(ANGL)=638.670 | | E(DIHE)=2858.949 E(IMPR)=148.388 E(VDW )=1581.298 E(ELEC)=-25930.829 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=93.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.859 E(kin)=31.504 temperature=1.805 | | Etotal =98.276 grad(E)=0.319 E(BOND)=18.667 E(ANGL)=20.916 | | E(DIHE)=5.116 E(IMPR)=5.530 E(VDW )=41.480 E(ELEC)=100.277 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=4.876 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.00515 -0.02084 0.01407 ang. mom. [amu A/ps] : 92826.11206 30666.58284 -21253.51900 kin. ener. [Kcal/mol] : 0.23042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-18245.394 E(kin)=1298.445 temperature=74.411 | | Etotal =-19543.838 grad(E)=16.052 E(BOND)=1087.106 E(ANGL)=640.808 | | E(DIHE)=2862.646 E(IMPR)=143.500 E(VDW )=1556.137 E(ELEC)=-25932.621 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=92.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18708.889 E(kin)=1325.199 temperature=75.945 | | Etotal =-20034.087 grad(E)=13.951 E(BOND)=1005.070 E(ANGL)=544.978 | | E(DIHE)=2860.966 E(IMPR)=124.460 E(VDW )=1604.701 E(ELEC)=-26273.696 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=93.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18527.883 E(kin)=1365.332 temperature=78.245 | | Etotal =-19893.215 grad(E)=14.386 E(BOND)=1017.372 E(ANGL)=560.022 | | E(DIHE)=2860.066 E(IMPR)=129.379 E(VDW )=1555.163 E(ELEC)=-26112.967 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=90.265 | | 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)=141.252 E(kin)=29.414 temperature=1.686 | | Etotal =120.754 grad(E)=0.438 E(BOND)=17.614 E(ANGL)=25.316 | | E(DIHE)=2.864 E(IMPR)=2.828 E(VDW )=22.035 E(ELEC)=100.693 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=3.260 | | 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 795989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18764.085 E(kin)=1315.659 temperature=75.398 | | Etotal =-20079.744 grad(E)=13.750 E(BOND)=1027.140 E(ANGL)=537.282 | | E(DIHE)=2849.376 E(IMPR)=125.283 E(VDW )=1759.264 E(ELEC)=-26474.613 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=89.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18740.416 E(kin)=1314.873 temperature=75.353 | | Etotal =-20055.289 grad(E)=13.867 E(BOND)=1002.768 E(ANGL)=538.390 | | E(DIHE)=2856.697 E(IMPR)=124.769 E(VDW )=1711.272 E(ELEC)=-26387.802 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=91.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.345 E(kin)=11.307 temperature=0.648 | | Etotal =17.976 grad(E)=0.147 E(BOND)=12.871 E(ANGL)=9.196 | | E(DIHE)=4.653 E(IMPR)=3.118 E(VDW )=55.568 E(ELEC)=67.865 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18634.150 E(kin)=1340.102 temperature=76.799 | | Etotal =-19974.252 grad(E)=14.126 E(BOND)=1010.070 E(ANGL)=549.206 | | E(DIHE)=2858.381 E(IMPR)=127.074 E(VDW )=1633.217 E(ELEC)=-26250.385 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=91.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.240 E(kin)=33.661 temperature=1.929 | | Etotal =118.403 grad(E)=0.417 E(BOND)=17.067 E(ANGL)=21.903 | | E(DIHE)=4.214 E(IMPR)=3.765 E(VDW )=88.764 E(ELEC)=162.037 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18785.188 E(kin)=1317.634 temperature=75.511 | | Etotal =-20102.822 grad(E)=13.612 E(BOND)=991.787 E(ANGL)=534.693 | | E(DIHE)=2846.883 E(IMPR)=117.953 E(VDW )=1685.285 E(ELEC)=-26378.656 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=90.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18776.901 E(kin)=1311.423 temperature=75.155 | | Etotal =-20088.324 grad(E)=13.760 E(BOND)=996.806 E(ANGL)=528.269 | | E(DIHE)=2852.526 E(IMPR)=125.425 E(VDW )=1718.276 E(ELEC)=-26408.768 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=91.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.616 E(kin)=10.372 temperature=0.594 | | Etotal =10.430 grad(E)=0.154 E(BOND)=9.631 E(ANGL)=9.067 | | E(DIHE)=2.947 E(IMPR)=4.847 E(VDW )=25.696 E(ELEC)=27.107 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=3.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18681.733 E(kin)=1330.543 temperature=76.251 | | Etotal =-20012.276 grad(E)=14.004 E(BOND)=1005.649 E(ANGL)=542.227 | | E(DIHE)=2856.429 E(IMPR)=126.524 E(VDW )=1661.570 E(ELEC)=-26303.179 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=91.181 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.088 E(kin)=31.209 temperature=1.789 | | Etotal =110.789 grad(E)=0.392 E(BOND)=16.254 E(ANGL)=21.086 | | E(DIHE)=4.728 E(IMPR)=4.229 E(VDW )=84.146 E(ELEC)=152.720 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=3.293 | | 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 799373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18762.242 E(kin)=1289.064 temperature=73.874 | | Etotal =-20051.306 grad(E)=13.877 E(BOND)=993.670 E(ANGL)=556.815 | | E(DIHE)=2852.731 E(IMPR)=128.932 E(VDW )=1677.263 E(ELEC)=-26358.639 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=91.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18774.768 E(kin)=1305.287 temperature=74.804 | | Etotal =-20080.055 grad(E)=13.771 E(BOND)=996.312 E(ANGL)=536.210 | | E(DIHE)=2850.838 E(IMPR)=125.041 E(VDW )=1673.865 E(ELEC)=-26360.264 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=91.777 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.181 E(kin)=11.108 temperature=0.637 | | Etotal =13.035 grad(E)=0.106 E(BOND)=11.639 E(ANGL)=9.158 | | E(DIHE)=3.630 E(IMPR)=3.634 E(VDW )=3.761 E(ELEC)=12.031 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=1.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18704.992 E(kin)=1324.229 temperature=75.889 | | Etotal =-20029.221 grad(E)=13.946 E(BOND)=1003.315 E(ANGL)=540.722 | | E(DIHE)=2855.031 E(IMPR)=126.154 E(VDW )=1664.644 E(ELEC)=-26317.450 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=91.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.422 E(kin)=29.681 temperature=1.701 | | Etotal =100.546 grad(E)=0.358 E(BOND)=15.760 E(ANGL)=19.006 | | E(DIHE)=5.092 E(IMPR)=4.138 E(VDW )=73.091 E(ELEC)=134.684 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 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] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : -0.01644 0.01430 -0.00155 ang. mom. [amu A/ps] : -47203.48795 -33542.38831 68471.15177 kin. ener. [Kcal/mol] : 0.16694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-19165.521 E(kin)=885.786 temperature=50.763 | | Etotal =-20051.306 grad(E)=13.877 E(BOND)=993.670 E(ANGL)=556.815 | | E(DIHE)=2852.731 E(IMPR)=128.932 E(VDW )=1677.263 E(ELEC)=-26358.639 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=91.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19660.085 E(kin)=894.511 temperature=51.263 | | Etotal =-20554.595 grad(E)=11.341 E(BOND)=896.148 E(ANGL)=453.391 | | E(DIHE)=2847.814 E(IMPR)=97.393 E(VDW )=1696.976 E(ELEC)=-26640.251 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=87.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19481.937 E(kin)=932.627 temperature=53.447 | | Etotal =-20414.564 grad(E)=11.830 E(BOND)=910.726 E(ANGL)=464.330 | | E(DIHE)=2850.085 E(IMPR)=106.220 E(VDW )=1672.265 E(ELEC)=-26514.801 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=90.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.397 E(kin)=33.678 temperature=1.930 | | Etotal =120.351 grad(E)=0.527 E(BOND)=21.444 E(ANGL)=21.327 | | E(DIHE)=2.619 E(IMPR)=5.879 E(VDW )=10.870 E(ELEC)=81.837 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=2.796 | | 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 801763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19716.060 E(kin)=876.257 temperature=50.217 | | Etotal =-20592.317 grad(E)=11.034 E(BOND)=909.436 E(ANGL)=433.179 | | E(DIHE)=2847.255 E(IMPR)=99.981 E(VDW )=1759.930 E(ELEC)=-26741.004 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=91.940 | | 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)=-19699.022 E(kin)=878.623 temperature=50.352 | | Etotal =-20577.645 grad(E)=11.167 E(BOND)=891.067 E(ANGL)=435.177 | | E(DIHE)=2848.920 E(IMPR)=101.676 E(VDW )=1736.577 E(ELEC)=-26686.260 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=89.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.325 E(kin)=11.176 temperature=0.640 | | Etotal =13.803 grad(E)=0.217 E(BOND)=12.800 E(ANGL)=7.947 | | E(DIHE)=1.907 E(IMPR)=3.179 E(VDW )=21.004 E(ELEC)=28.104 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19590.480 E(kin)=905.625 temperature=51.900 | | Etotal =-20496.105 grad(E)=11.498 E(BOND)=900.897 E(ANGL)=449.753 | | E(DIHE)=2849.502 E(IMPR)=103.948 E(VDW )=1704.421 E(ELEC)=-26600.530 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=90.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.265 E(kin)=36.860 temperature=2.112 | | Etotal =118.263 grad(E)=0.522 E(BOND)=20.211 E(ANGL)=21.714 | | E(DIHE)=2.364 E(IMPR)=5.243 E(VDW )=36.245 E(ELEC)=105.324 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19714.776 E(kin)=884.935 temperature=50.714 | | Etotal =-20599.711 grad(E)=10.991 E(BOND)=896.207 E(ANGL)=428.982 | | E(DIHE)=2859.512 E(IMPR)=102.339 E(VDW )=1746.460 E(ELEC)=-26727.766 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=89.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19721.491 E(kin)=872.547 temperature=50.004 | | Etotal =-20594.038 grad(E)=11.100 E(BOND)=888.848 E(ANGL)=430.917 | | E(DIHE)=2852.869 E(IMPR)=101.848 E(VDW )=1772.348 E(ELEC)=-26737.359 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=90.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.361 E(kin)=8.011 temperature=0.459 | | Etotal =8.154 grad(E)=0.114 E(BOND)=11.405 E(ANGL)=6.760 | | E(DIHE)=4.791 E(IMPR)=2.639 E(VDW )=12.718 E(ELEC)=13.907 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=2.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19634.150 E(kin)=894.599 temperature=51.268 | | Etotal =-20528.749 grad(E)=11.366 E(BOND)=896.881 E(ANGL)=443.475 | | E(DIHE)=2850.624 E(IMPR)=103.248 E(VDW )=1727.063 E(ELEC)=-26646.140 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=90.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.102 E(kin)=34.210 temperature=1.961 | | Etotal =107.134 grad(E)=0.470 E(BOND)=18.653 E(ANGL)=20.209 | | E(DIHE)=3.728 E(IMPR)=4.651 E(VDW )=44.216 E(ELEC)=107.798 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19718.756 E(kin)=858.456 temperature=49.197 | | Etotal =-20577.212 grad(E)=11.311 E(BOND)=896.756 E(ANGL)=441.701 | | E(DIHE)=2854.468 E(IMPR)=105.769 E(VDW )=1693.927 E(ELEC)=-26665.567 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=90.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19715.126 E(kin)=872.618 temperature=50.008 | | Etotal =-20587.744 grad(E)=11.129 E(BOND)=888.075 E(ANGL)=434.431 | | E(DIHE)=2856.698 E(IMPR)=103.971 E(VDW )=1722.987 E(ELEC)=-26687.290 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=87.023 | | 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)=3.199 E(kin)=6.335 temperature=0.363 | | Etotal =6.815 grad(E)=0.097 E(BOND)=8.958 E(ANGL)=6.022 | | E(DIHE)=2.604 E(IMPR)=2.354 E(VDW )=14.426 E(ELEC)=16.366 | | E(HARM)=0.000 E(CDIH)=0.847 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19654.394 E(kin)=889.104 temperature=50.953 | | Etotal =-20543.498 grad(E)=11.306 E(BOND)=894.679 E(ANGL)=441.214 | | E(DIHE)=2852.143 E(IMPR)=103.429 E(VDW )=1726.044 E(ELEC)=-26656.428 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=89.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.644 E(kin)=31.279 temperature=1.793 | | Etotal =96.293 grad(E)=0.423 E(BOND)=17.192 E(ANGL)=18.185 | | E(DIHE)=4.363 E(IMPR)=4.208 E(VDW )=39.006 E(ELEC)=95.393 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.765 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 velocity [A/ps] : 0.01082 0.00636 0.01807 ang. mom. [amu A/ps] : -40670.19101 49065.37106 3416.68073 kin. ener. [Kcal/mol] : 0.16937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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)=-20138.036 E(kin)=439.176 temperature=25.168 | | Etotal =-20577.212 grad(E)=11.311 E(BOND)=896.756 E(ANGL)=441.701 | | E(DIHE)=2854.468 E(IMPR)=105.769 E(VDW )=1693.927 E(ELEC)=-26665.567 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=90.457 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20594.573 E(kin)=454.822 temperature=26.065 | | Etotal =-21049.396 grad(E)=7.910 E(BOND)=792.024 E(ANGL)=345.152 | | E(DIHE)=2852.825 E(IMPR)=79.923 E(VDW )=1756.508 E(ELEC)=-26969.240 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=88.225 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20435.279 E(kin)=491.778 temperature=28.183 | | Etotal =-20927.057 grad(E)=8.614 E(BOND)=801.292 E(ANGL)=359.203 | | E(DIHE)=2854.827 E(IMPR)=85.934 E(VDW )=1697.500 E(ELEC)=-26818.743 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=87.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.870 E(kin)=33.833 temperature=1.939 | | Etotal =111.254 grad(E)=0.691 E(BOND)=18.022 E(ANGL)=21.573 | | E(DIHE)=1.321 E(IMPR)=4.531 E(VDW )=28.129 E(ELEC)=97.350 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20648.013 E(kin)=435.151 temperature=24.938 | | Etotal =-21083.164 grad(E)=7.658 E(BOND)=805.978 E(ANGL)=336.893 | | E(DIHE)=2845.105 E(IMPR)=80.136 E(VDW )=1890.694 E(ELEC)=-27135.826 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=87.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20629.307 E(kin)=442.194 temperature=25.341 | | Etotal =-21071.501 grad(E)=7.814 E(BOND)=788.935 E(ANGL)=338.259 | | E(DIHE)=2849.924 E(IMPR)=79.642 E(VDW )=1837.986 E(ELEC)=-27059.848 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=88.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.035 E(kin)=8.118 temperature=0.465 | | Etotal =14.216 grad(E)=0.216 E(BOND)=10.919 E(ANGL)=5.865 | | E(DIHE)=2.259 E(IMPR)=2.115 E(VDW )=36.612 E(ELEC)=49.805 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20532.293 E(kin)=466.986 temperature=26.762 | | Etotal =-20999.279 grad(E)=8.214 E(BOND)=795.113 E(ANGL)=348.731 | | E(DIHE)=2852.376 E(IMPR)=82.788 E(VDW )=1767.743 E(ELEC)=-26939.296 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=87.794 | | E(COUP)=0.000 E(CARB)=0.000 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)=138.446 E(kin)=34.928 temperature=2.002 | | Etotal =107.265 grad(E)=0.650 E(BOND)=16.130 E(ANGL)=18.962 | | E(DIHE)=3.071 E(IMPR)=4.733 E(VDW )=77.459 E(ELEC)=143.219 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20645.091 E(kin)=440.842 temperature=25.264 | | Etotal =-21085.933 grad(E)=7.725 E(BOND)=784.603 E(ANGL)=340.277 | | E(DIHE)=2845.134 E(IMPR)=80.198 E(VDW )=1843.080 E(ELEC)=-27068.210 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=83.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20648.696 E(kin)=436.123 temperature=24.993 | | Etotal =-21084.819 grad(E)=7.733 E(BOND)=787.542 E(ANGL)=336.426 | | E(DIHE)=2842.808 E(IMPR)=80.549 E(VDW )=1872.847 E(ELEC)=-27098.397 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=87.599 | | 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)=1.733 E(kin)=6.000 temperature=0.344 | | Etotal =6.169 grad(E)=0.152 E(BOND)=9.640 E(ANGL)=5.498 | | E(DIHE)=1.293 E(IMPR)=2.001 E(VDW )=14.053 E(ELEC)=18.407 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20571.094 E(kin)=456.698 temperature=26.173 | | Etotal =-21027.792 grad(E)=8.053 E(BOND)=792.590 E(ANGL)=344.629 | | E(DIHE)=2849.186 E(IMPR)=82.041 E(VDW )=1802.778 E(ELEC)=-26992.330 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=87.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.659 E(kin)=32.202 temperature=1.845 | | Etotal =96.484 grad(E)=0.583 E(BOND)=14.736 E(ANGL)=16.836 | | E(DIHE)=5.214 E(IMPR)=4.169 E(VDW )=80.750 E(ELEC)=139.329 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=2.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20626.097 E(kin)=419.956 temperature=24.067 | | Etotal =-21046.052 grad(E)=8.054 E(BOND)=792.405 E(ANGL)=355.930 | | E(DIHE)=2843.800 E(IMPR)=83.040 E(VDW )=1784.418 E(ELEC)=-26995.954 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=85.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20641.222 E(kin)=433.582 temperature=24.848 | | Etotal =-21074.805 grad(E)=7.768 E(BOND)=784.331 E(ANGL)=341.662 | | E(DIHE)=2844.161 E(IMPR)=80.506 E(VDW )=1794.376 E(ELEC)=-27011.780 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=86.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.962 E(kin)=5.197 temperature=0.298 | | Etotal =9.040 grad(E)=0.124 E(BOND)=8.872 E(ANGL)=4.868 | | E(DIHE)=1.441 E(IMPR)=2.176 E(VDW )=17.040 E(ELEC)=21.097 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20588.626 E(kin)=450.919 temperature=25.841 | | Etotal =-21039.545 grad(E)=7.982 E(BOND)=790.525 E(ANGL)=343.887 | | E(DIHE)=2847.930 E(IMPR)=81.658 E(VDW )=1800.677 E(ELEC)=-26997.192 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=87.504 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.008 E(kin)=29.743 temperature=1.705 | | Etotal =86.120 grad(E)=0.524 E(BOND)=13.976 E(ANGL)=14.837 | | E(DIHE)=5.064 E(IMPR)=3.829 E(VDW )=70.543 E(ELEC)=121.415 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26888 1.60074 36.47633 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21046.052 grad(E)=8.054 E(BOND)=792.405 E(ANGL)=355.930 | | E(DIHE)=2843.800 E(IMPR)=83.040 E(VDW )=1784.418 E(ELEC)=-26995.954 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=85.177 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21053.988 grad(E)=7.818 E(BOND)=788.733 E(ANGL)=352.422 | | E(DIHE)=2843.793 E(IMPR)=82.412 E(VDW )=1784.300 E(ELEC)=-26995.955 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=85.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21114.727 grad(E)=5.828 E(BOND)=759.826 E(ANGL)=325.994 | | E(DIHE)=2843.775 E(IMPR)=77.984 E(VDW )=1783.314 E(ELEC)=-26995.966 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=85.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21182.707 grad(E)=4.412 E(BOND)=719.207 E(ANGL)=300.713 | | E(DIHE)=2844.114 E(IMPR)=76.981 E(VDW )=1781.378 E(ELEC)=-26996.022 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=85.009 | | E(COUP)=0.000 E(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 =-21204.456 grad(E)=6.934 E(BOND)=696.200 E(ANGL)=292.936 | | E(DIHE)=2843.620 E(IMPR)=89.891 E(VDW )=1779.362 E(ELEC)=-26997.315 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=85.047 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21210.602 grad(E)=4.507 E(BOND)=701.275 E(ANGL)=294.795 | | E(DIHE)=2843.755 E(IMPR)=75.659 E(VDW )=1779.957 E(ELEC)=-26996.900 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=85.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.105 grad(E)=2.376 E(BOND)=688.140 E(ANGL)=286.238 | | E(DIHE)=2842.963 E(IMPR)=67.872 E(VDW )=1777.894 E(ELEC)=-26998.913 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=85.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21247.152 grad(E)=2.780 E(BOND)=687.808 E(ANGL)=285.158 | | E(DIHE)=2842.748 E(IMPR)=68.646 E(VDW )=1777.337 E(ELEC)=-26999.542 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=85.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.413 grad(E)=2.839 E(BOND)=684.198 E(ANGL)=281.825 | | E(DIHE)=2842.174 E(IMPR)=67.476 E(VDW )=1775.338 E(ELEC)=-27002.029 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=85.122 | | 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= 0.0000 ----------------------- | Etotal =-21260.442 grad(E)=2.710 E(BOND)=684.266 E(ANGL)=281.910 | | E(DIHE)=2842.195 E(IMPR)=67.076 E(VDW )=1775.423 E(ELEC)=-27001.918 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=85.122 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.552 grad(E)=2.601 E(BOND)=680.280 E(ANGL)=278.617 | | E(DIHE)=2842.063 E(IMPR)=66.859 E(VDW )=1772.782 E(ELEC)=-27005.718 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=85.092 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21274.749 grad(E)=2.924 E(BOND)=680.128 E(ANGL)=278.386 | | E(DIHE)=2842.051 E(IMPR)=67.889 E(VDW )=1772.449 E(ELEC)=-27006.222 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=85.090 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.589 grad(E)=1.896 E(BOND)=678.150 E(ANGL)=275.225 | | E(DIHE)=2842.266 E(IMPR)=64.294 E(VDW )=1769.068 E(ELEC)=-27011.985 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=85.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21293.750 grad(E)=2.328 E(BOND)=678.798 E(ANGL)=274.988 | | E(DIHE)=2842.381 E(IMPR)=65.542 E(VDW )=1768.058 E(ELEC)=-27013.867 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=85.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21307.621 grad(E)=2.236 E(BOND)=677.222 E(ANGL)=271.636 | | E(DIHE)=2842.240 E(IMPR)=66.223 E(VDW )=1765.049 E(ELEC)=-27020.211 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=85.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21307.946 grad(E)=2.601 E(BOND)=677.517 E(ANGL)=271.402 | | E(DIHE)=2842.225 E(IMPR)=67.459 E(VDW )=1764.561 E(ELEC)=-27021.335 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=85.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21323.495 grad(E)=2.385 E(BOND)=678.963 E(ANGL)=267.588 | | E(DIHE)=2842.161 E(IMPR)=66.622 E(VDW )=1761.473 E(ELEC)=-27030.758 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=85.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21323.636 grad(E)=2.620 E(BOND)=679.460 E(ANGL)=267.408 | | E(DIHE)=2842.162 E(IMPR)=67.393 E(VDW )=1761.192 E(ELEC)=-27031.739 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=85.658 | | E(COUP)=0.000 E(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 =-21342.142 grad(E)=1.979 E(BOND)=680.411 E(ANGL)=264.356 | | E(DIHE)=2842.442 E(IMPR)=65.216 E(VDW )=1758.840 E(ELEC)=-27044.381 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=85.927 | | E(COUP)=0.000 E(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 =-21342.758 grad(E)=2.343 E(BOND)=681.620 E(ANGL)=264.531 | | E(DIHE)=2842.523 E(IMPR)=66.089 E(VDW )=1758.466 E(ELEC)=-27047.129 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=85.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21352.404 grad(E)=3.809 E(BOND)=682.592 E(ANGL)=263.683 | | E(DIHE)=2843.153 E(IMPR)=69.706 E(VDW )=1757.513 E(ELEC)=-27060.137 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=86.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21353.917 grad(E)=2.714 E(BOND)=681.345 E(ANGL)=263.495 | | E(DIHE)=2842.970 E(IMPR)=66.182 E(VDW )=1757.655 E(ELEC)=-27056.647 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=86.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.194 grad(E)=2.043 E(BOND)=683.692 E(ANGL)=263.168 | | E(DIHE)=2843.462 E(IMPR)=64.088 E(VDW )=1757.438 E(ELEC)=-27065.933 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=86.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21363.467 grad(E)=1.703 E(BOND)=682.932 E(ANGL)=263.022 | | E(DIHE)=2843.386 E(IMPR)=63.459 E(VDW )=1757.427 E(ELEC)=-27064.595 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=86.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21369.141 grad(E)=1.211 E(BOND)=682.350 E(ANGL)=262.145 | | E(DIHE)=2843.239 E(IMPR)=62.232 E(VDW )=1757.383 E(ELEC)=-27067.333 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=86.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.128 grad(E)=1.721 E(BOND)=682.894 E(ANGL)=261.912 | | E(DIHE)=2843.124 E(IMPR)=62.871 E(VDW )=1757.434 E(ELEC)=-27070.165 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=86.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21377.277 grad(E)=2.595 E(BOND)=682.550 E(ANGL)=260.043 | | E(DIHE)=2842.784 E(IMPR)=64.995 E(VDW )=1757.539 E(ELEC)=-27076.188 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=86.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21377.526 grad(E)=2.149 E(BOND)=682.380 E(ANGL)=260.207 | | E(DIHE)=2842.835 E(IMPR)=63.797 E(VDW )=1757.493 E(ELEC)=-27075.198 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=86.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.965 grad(E)=1.406 E(BOND)=681.491 E(ANGL)=258.653 | | E(DIHE)=2842.904 E(IMPR)=62.428 E(VDW )=1757.794 E(ELEC)=-27080.460 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=86.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21386.920 grad(E)=1.801 E(BOND)=681.793 E(ANGL)=258.423 | | E(DIHE)=2842.955 E(IMPR)=63.407 E(VDW )=1758.043 E(ELEC)=-27082.916 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=86.953 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.695 grad(E)=1.103 E(BOND)=679.416 E(ANGL)=257.340 | | E(DIHE)=2843.108 E(IMPR)=62.186 E(VDW )=1758.684 E(ELEC)=-27087.824 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=87.148 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.778 grad(E)=1.385 E(BOND)=679.453 E(ANGL)=257.467 | | E(DIHE)=2843.217 E(IMPR)=62.754 E(VDW )=1759.135 E(ELEC)=-27090.250 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=87.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21402.523 grad(E)=1.446 E(BOND)=678.366 E(ANGL)=257.167 | | E(DIHE)=2843.024 E(IMPR)=62.116 E(VDW )=1759.787 E(ELEC)=-27094.178 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=87.249 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21402.524 grad(E)=1.425 E(BOND)=678.355 E(ANGL)=257.155 | | E(DIHE)=2843.025 E(IMPR)=62.090 E(VDW )=1759.775 E(ELEC)=-27094.122 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=87.249 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21405.560 grad(E)=2.747 E(BOND)=678.265 E(ANGL)=256.926 | | E(DIHE)=2842.999 E(IMPR)=64.085 E(VDW )=1760.591 E(ELEC)=-27099.419 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=87.011 | | E(COUP)=0.000 E(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 =-21406.428 grad(E)=1.810 E(BOND)=678.039 E(ANGL)=256.807 | | E(DIHE)=2843.000 E(IMPR)=62.107 E(VDW )=1760.295 E(ELEC)=-27097.726 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=87.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21411.895 grad(E)=1.170 E(BOND)=678.188 E(ANGL)=256.467 | | E(DIHE)=2843.099 E(IMPR)=60.874 E(VDW )=1760.941 E(ELEC)=-27102.341 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=86.854 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21412.939 grad(E)=1.527 E(BOND)=678.921 E(ANGL)=256.726 | | E(DIHE)=2843.190 E(IMPR)=61.391 E(VDW )=1761.459 E(ELEC)=-27105.408 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=86.708 | | E(COUP)=0.000 E(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 =-21418.754 grad(E)=1.179 E(BOND)=679.777 E(ANGL)=256.630 | | E(DIHE)=2843.337 E(IMPR)=61.079 E(VDW )=1762.589 E(ELEC)=-27112.596 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=86.431 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21419.143 grad(E)=1.488 E(BOND)=680.457 E(ANGL)=256.865 | | E(DIHE)=2843.402 E(IMPR)=61.774 E(VDW )=1763.019 E(ELEC)=-27114.985 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=86.342 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21423.562 grad(E)=2.139 E(BOND)=682.281 E(ANGL)=256.645 | | E(DIHE)=2843.300 E(IMPR)=63.746 E(VDW )=1764.737 E(ELEC)=-27124.197 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=86.031 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21423.855 grad(E)=1.687 E(BOND)=681.683 E(ANGL)=256.534 | | E(DIHE)=2843.316 E(IMPR)=62.619 E(VDW )=1764.362 E(ELEC)=-27122.365 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=86.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21428.652 grad(E)=1.308 E(BOND)=682.874 E(ANGL)=256.100 | | E(DIHE)=2843.056 E(IMPR)=62.499 E(VDW )=1765.906 E(ELEC)=-27128.866 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=85.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21428.654 grad(E)=1.331 E(BOND)=682.915 E(ANGL)=256.104 | | E(DIHE)=2843.052 E(IMPR)=62.548 E(VDW )=1765.937 E(ELEC)=-27128.984 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=85.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21432.861 grad(E)=0.993 E(BOND)=682.486 E(ANGL)=255.464 | | E(DIHE)=2842.704 E(IMPR)=61.737 E(VDW )=1767.148 E(ELEC)=-27132.123 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=85.687 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21433.661 grad(E)=1.397 E(BOND)=682.831 E(ANGL)=255.419 | | E(DIHE)=2842.486 E(IMPR)=62.071 E(VDW )=1768.021 E(ELEC)=-27134.201 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=85.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21435.707 grad(E)=2.246 E(BOND)=683.515 E(ANGL)=255.818 | | E(DIHE)=2842.032 E(IMPR)=63.181 E(VDW )=1770.492 E(ELEC)=-27140.298 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=85.434 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21436.807 grad(E)=1.315 E(BOND)=682.959 E(ANGL)=255.466 | | E(DIHE)=2842.190 E(IMPR)=61.485 E(VDW )=1769.534 E(ELEC)=-27138.041 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=85.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.225 grad(E)=1.057 E(BOND)=683.089 E(ANGL)=255.580 | | E(DIHE)=2842.174 E(IMPR)=60.827 E(VDW )=1770.937 E(ELEC)=-27142.332 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=85.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21440.396 grad(E)=1.301 E(BOND)=683.324 E(ANGL)=255.743 | | E(DIHE)=2842.175 E(IMPR)=61.055 E(VDW )=1771.348 E(ELEC)=-27143.524 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=85.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21443.034 grad(E)=1.606 E(BOND)=683.803 E(ANGL)=255.962 | | E(DIHE)=2842.146 E(IMPR)=61.277 E(VDW )=1773.200 E(ELEC)=-27148.916 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=85.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21443.203 grad(E)=1.265 E(BOND)=683.603 E(ANGL)=255.843 | | E(DIHE)=2842.148 E(IMPR)=60.751 E(VDW )=1772.821 E(ELEC)=-27147.858 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=85.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.891 grad(E)=0.840 E(BOND)=682.918 E(ANGL)=255.365 | | E(DIHE)=2841.916 E(IMPR)=60.207 E(VDW )=1774.326 E(ELEC)=-27151.196 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=85.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21447.535 grad(E)=1.113 E(BOND)=682.983 E(ANGL)=255.420 | | E(DIHE)=2841.787 E(IMPR)=60.569 E(VDW )=1775.329 E(ELEC)=-27153.281 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=85.564 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.771 grad(E)=1.107 E(BOND)=680.949 E(ANGL)=254.656 | | E(DIHE)=2841.672 E(IMPR)=60.639 E(VDW )=1777.733 E(ELEC)=-27156.038 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=85.572 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21450.774 grad(E)=1.074 E(BOND)=680.983 E(ANGL)=254.661 | | E(DIHE)=2841.674 E(IMPR)=60.588 E(VDW )=1777.659 E(ELEC)=-27155.957 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=85.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21452.023 grad(E)=1.805 E(BOND)=679.997 E(ANGL)=254.065 | | E(DIHE)=2842.007 E(IMPR)=61.769 E(VDW )=1779.860 E(ELEC)=-27159.336 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=85.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21452.687 grad(E)=1.063 E(BOND)=680.141 E(ANGL)=254.155 | | E(DIHE)=2841.879 E(IMPR)=60.590 E(VDW )=1779.025 E(ELEC)=-27158.085 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=85.577 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21454.903 grad(E)=0.761 E(BOND)=680.216 E(ANGL)=253.757 | | E(DIHE)=2842.140 E(IMPR)=60.271 E(VDW )=1780.302 E(ELEC)=-27161.256 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=85.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21454.991 grad(E)=0.908 E(BOND)=680.347 E(ANGL)=253.735 | | E(DIHE)=2842.210 E(IMPR)=60.435 E(VDW )=1780.622 E(ELEC)=-27162.026 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=85.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21457.349 grad(E)=0.788 E(BOND)=681.051 E(ANGL)=253.333 | | E(DIHE)=2842.073 E(IMPR)=60.427 E(VDW )=1781.815 E(ELEC)=-27165.860 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=85.607 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21457.776 grad(E)=1.154 E(BOND)=681.843 E(ANGL)=253.293 | | E(DIHE)=2842.005 E(IMPR)=60.883 E(VDW )=1782.615 E(ELEC)=-27168.325 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=85.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.985 grad(E)=1.811 E(BOND)=683.204 E(ANGL)=253.062 | | E(DIHE)=2841.952 E(IMPR)=62.037 E(VDW )=1784.797 E(ELEC)=-27173.996 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=85.595 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21459.554 grad(E)=1.079 E(BOND)=682.583 E(ANGL)=253.049 | | E(DIHE)=2841.967 E(IMPR)=60.869 E(VDW )=1783.989 E(ELEC)=-27171.949 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=85.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21461.830 grad(E)=0.683 E(BOND)=682.452 E(ANGL)=252.651 | | E(DIHE)=2842.072 E(IMPR)=60.417 E(VDW )=1785.294 E(ELEC)=-27174.546 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=85.572 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21462.476 grad(E)=0.858 E(BOND)=682.799 E(ANGL)=252.615 | | E(DIHE)=2842.189 E(IMPR)=60.509 E(VDW )=1786.499 E(ELEC)=-27176.844 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=85.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21464.805 grad(E)=0.708 E(BOND)=682.895 E(ANGL)=252.141 | | E(DIHE)=2842.192 E(IMPR)=60.384 E(VDW )=1788.246 E(ELEC)=-27180.488 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=85.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21464.972 grad(E)=0.907 E(BOND)=683.138 E(ANGL)=252.100 | | E(DIHE)=2842.209 E(IMPR)=60.604 E(VDW )=1788.876 E(ELEC)=-27181.756 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=85.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21466.934 grad(E)=1.307 E(BOND)=684.038 E(ANGL)=252.454 | | E(DIHE)=2842.349 E(IMPR)=60.692 E(VDW )=1791.367 E(ELEC)=-27187.739 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=85.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21467.028 grad(E)=1.065 E(BOND)=683.779 E(ANGL)=252.327 | | E(DIHE)=2842.319 E(IMPR)=60.424 E(VDW )=1790.916 E(ELEC)=-27186.687 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=85.529 | | E(COUP)=0.000 E(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 =-21468.732 grad(E)=1.076 E(BOND)=684.390 E(ANGL)=252.808 | | E(DIHE)=2842.321 E(IMPR)=60.444 E(VDW )=1793.041 E(ELEC)=-27191.524 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=85.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.784 grad(E)=0.906 E(BOND)=684.245 E(ANGL)=252.700 | | E(DIHE)=2842.318 E(IMPR)=60.247 E(VDW )=1792.723 E(ELEC)=-27190.817 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=85.462 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21470.557 grad(E)=0.632 E(BOND)=684.002 E(ANGL)=252.542 | | E(DIHE)=2842.177 E(IMPR)=60.218 E(VDW )=1794.059 E(ELEC)=-27193.221 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=85.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21470.891 grad(E)=0.860 E(BOND)=684.095 E(ANGL)=252.596 | | E(DIHE)=2842.096 E(IMPR)=60.576 E(VDW )=1794.970 E(ELEC)=-27194.807 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=85.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21472.102 grad(E)=1.358 E(BOND)=683.504 E(ANGL)=251.795 | | E(DIHE)=2842.115 E(IMPR)=61.518 E(VDW )=1797.027 E(ELEC)=-27197.625 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=85.164 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21472.289 grad(E)=0.968 E(BOND)=683.576 E(ANGL)=251.949 | | E(DIHE)=2842.107 E(IMPR)=60.920 E(VDW )=1796.466 E(ELEC)=-27196.872 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=85.202 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21473.962 grad(E)=0.703 E(BOND)=683.001 E(ANGL)=251.446 | | E(DIHE)=2842.114 E(IMPR)=60.839 E(VDW )=1798.011 E(ELEC)=-27198.957 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=85.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.029 grad(E)=0.841 E(BOND)=682.949 E(ANGL)=251.381 | | E(DIHE)=2842.118 E(IMPR)=60.996 E(VDW )=1798.399 E(ELEC)=-27199.466 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=85.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.424 grad(E)=0.823 E(BOND)=682.469 E(ANGL)=251.641 | | E(DIHE)=2841.983 E(IMPR)=61.034 E(VDW )=1800.031 E(ELEC)=-27202.088 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=85.043 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21475.428 grad(E)=0.869 E(BOND)=682.456 E(ANGL)=251.665 | | E(DIHE)=2841.976 E(IMPR)=61.084 E(VDW )=1800.126 E(ELEC)=-27202.238 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=85.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.977 grad(E)=0.642 E(BOND)=682.266 E(ANGL)=252.370 | | E(DIHE)=2841.898 E(IMPR)=60.675 E(VDW )=1802.027 E(ELEC)=-27205.619 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=85.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21476.996 grad(E)=0.711 E(BOND)=682.288 E(ANGL)=252.486 | | E(DIHE)=2841.889 E(IMPR)=60.711 E(VDW )=1802.261 E(ELEC)=-27206.027 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=85.015 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.428 grad(E)=0.559 E(BOND)=682.354 E(ANGL)=252.344 | | E(DIHE)=2842.030 E(IMPR)=60.297 E(VDW )=1803.771 E(ELEC)=-27208.654 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=85.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21478.649 grad(E)=0.776 E(BOND)=682.584 E(ANGL)=252.382 | | E(DIHE)=2842.116 E(IMPR)=60.301 E(VDW )=1804.653 E(ELEC)=-27210.157 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=85.015 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21479.647 grad(E)=1.358 E(BOND)=683.133 E(ANGL)=251.701 | | E(DIHE)=2842.119 E(IMPR)=60.791 E(VDW )=1807.167 E(ELEC)=-27214.069 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=85.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21479.833 grad(E)=0.947 E(BOND)=682.900 E(ANGL)=251.841 | | E(DIHE)=2842.114 E(IMPR)=60.332 E(VDW )=1806.444 E(ELEC)=-27212.961 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=85.020 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21481.266 grad(E)=0.632 E(BOND)=683.306 E(ANGL)=251.396 | | E(DIHE)=2842.044 E(IMPR)=60.167 E(VDW )=1808.341 E(ELEC)=-27215.984 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.332 grad(E)=0.758 E(BOND)=683.485 E(ANGL)=251.326 | | E(DIHE)=2842.029 E(IMPR)=60.298 E(VDW )=1808.855 E(ELEC)=-27216.786 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=85.052 | | E(COUP)=0.000 E(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 =-21482.696 grad(E)=0.516 E(BOND)=683.768 E(ANGL)=251.360 | | E(DIHE)=2842.040 E(IMPR)=60.152 E(VDW )=1810.506 E(ELEC)=-27219.984 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=85.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21482.985 grad(E)=0.698 E(BOND)=684.164 E(ANGL)=251.516 | | E(DIHE)=2842.064 E(IMPR)=60.360 E(VDW )=1811.712 E(ELEC)=-27222.274 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=85.164 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21484.292 grad(E)=0.876 E(BOND)=684.855 E(ANGL)=251.503 | | E(DIHE)=2842.077 E(IMPR)=60.561 E(VDW )=1814.158 E(ELEC)=-27227.139 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=85.319 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21484.298 grad(E)=0.822 E(BOND)=684.790 E(ANGL)=251.490 | | E(DIHE)=2842.075 E(IMPR)=60.507 E(VDW )=1814.008 E(ELEC)=-27226.845 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=85.310 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21485.180 grad(E)=0.968 E(BOND)=685.378 E(ANGL)=251.206 | | E(DIHE)=2841.997 E(IMPR)=60.884 E(VDW )=1816.271 E(ELEC)=-27230.797 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=85.442 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21485.287 grad(E)=0.700 E(BOND)=685.175 E(ANGL)=251.242 | | E(DIHE)=2842.015 E(IMPR)=60.569 E(VDW )=1815.706 E(ELEC)=-27229.822 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.373 grad(E)=0.482 E(BOND)=684.955 E(ANGL)=250.896 | | E(DIHE)=2841.933 E(IMPR)=60.485 E(VDW )=1816.946 E(ELEC)=-27231.422 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=85.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.769 grad(E)=0.656 E(BOND)=684.984 E(ANGL)=250.709 | | E(DIHE)=2841.856 E(IMPR)=60.648 E(VDW )=1818.297 E(ELEC)=-27233.129 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=85.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21488.147 grad(E)=0.785 E(BOND)=684.547 E(ANGL)=250.514 | | E(DIHE)=2841.864 E(IMPR)=60.470 E(VDW )=1820.704 E(ELEC)=-27236.147 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=85.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21488.152 grad(E)=0.833 E(BOND)=684.542 E(ANGL)=250.516 | | E(DIHE)=2841.865 E(IMPR)=60.498 E(VDW )=1820.856 E(ELEC)=-27236.334 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=85.576 | | E(COUP)=0.000 E(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 =-21489.001 grad(E)=1.097 E(BOND)=684.609 E(ANGL)=250.600 | | E(DIHE)=2841.872 E(IMPR)=60.510 E(VDW )=1823.474 E(ELEC)=-27240.097 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=85.647 | | E(COUP)=0.000 E(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 =-21489.150 grad(E)=0.757 E(BOND)=684.528 E(ANGL)=250.532 | | E(DIHE)=2841.868 E(IMPR)=60.245 E(VDW )=1822.737 E(ELEC)=-27239.052 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=85.626 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21490.228 grad(E)=0.549 E(BOND)=684.530 E(ANGL)=250.507 | | E(DIHE)=2841.820 E(IMPR)=60.101 E(VDW )=1824.330 E(ELEC)=-27241.573 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=85.653 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21490.340 grad(E)=0.717 E(BOND)=684.614 E(ANGL)=250.555 | | E(DIHE)=2841.802 E(IMPR)=60.243 E(VDW )=1825.047 E(ELEC)=-27242.692 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=85.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21491.262 grad(E)=0.754 E(BOND)=684.534 E(ANGL)=250.443 | | E(DIHE)=2841.799 E(IMPR)=60.318 E(VDW )=1827.207 E(ELEC)=-27245.645 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=85.668 | | E(COUP)=0.000 E(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 =-21491.279 grad(E)=0.660 E(BOND)=684.517 E(ANGL)=250.440 | | E(DIHE)=2841.799 E(IMPR)=60.231 E(VDW )=1826.950 E(ELEC)=-27245.297 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=85.668 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21492.289 grad(E)=0.477 E(BOND)=684.191 E(ANGL)=250.135 | | E(DIHE)=2841.951 E(IMPR)=59.988 E(VDW )=1828.608 E(ELEC)=-27247.152 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=85.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21492.365 grad(E)=0.603 E(BOND)=684.147 E(ANGL)=250.077 | | E(DIHE)=2842.008 E(IMPR)=60.048 E(VDW )=1829.210 E(ELEC)=-27247.816 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=85.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21493.448 grad(E)=0.585 E(BOND)=684.129 E(ANGL)=249.870 | | E(DIHE)=2842.119 E(IMPR)=59.975 E(VDW )=1830.991 E(ELEC)=-27250.449 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=85.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21493.492 grad(E)=0.713 E(BOND)=684.190 E(ANGL)=249.859 | | E(DIHE)=2842.148 E(IMPR)=60.060 E(VDW )=1831.432 E(ELEC)=-27251.093 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=85.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21494.138 grad(E)=1.015 E(BOND)=684.938 E(ANGL)=249.983 | | E(DIHE)=2842.197 E(IMPR)=60.496 E(VDW )=1833.607 E(ELEC)=-27255.216 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=85.514 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21494.282 grad(E)=0.681 E(BOND)=684.659 E(ANGL)=249.907 | | E(DIHE)=2842.181 E(IMPR)=60.133 E(VDW )=1832.951 E(ELEC)=-27253.985 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=85.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.275 grad(E)=0.466 E(BOND)=685.221 E(ANGL)=250.009 | | E(DIHE)=2842.191 E(IMPR)=60.009 E(VDW )=1834.326 E(ELEC)=-27256.875 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=85.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21495.425 grad(E)=0.620 E(BOND)=685.664 E(ANGL)=250.151 | | E(DIHE)=2842.203 E(IMPR)=60.112 E(VDW )=1835.118 E(ELEC)=-27258.516 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=85.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21496.433 grad(E)=0.712 E(BOND)=685.897 E(ANGL)=250.125 | | E(DIHE)=2842.136 E(IMPR)=60.060 E(VDW )=1836.908 E(ELEC)=-27261.384 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=85.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21496.439 grad(E)=0.766 E(BOND)=685.933 E(ANGL)=250.135 | | E(DIHE)=2842.131 E(IMPR)=60.096 E(VDW )=1837.050 E(ELEC)=-27261.608 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=85.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21497.171 grad(E)=0.844 E(BOND)=686.078 E(ANGL)=250.065 | | E(DIHE)=2842.099 E(IMPR)=60.041 E(VDW )=1838.943 E(ELEC)=-27264.279 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=85.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.232 grad(E)=0.640 E(BOND)=686.009 E(ANGL)=250.053 | | E(DIHE)=2842.105 E(IMPR)=59.907 E(VDW )=1838.529 E(ELEC)=-27263.702 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=85.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.056 grad(E)=0.433 E(BOND)=685.966 E(ANGL)=249.886 | | E(DIHE)=2842.133 E(IMPR)=59.750 E(VDW )=1839.504 E(ELEC)=-27265.197 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=85.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.326 grad(E)=0.579 E(BOND)=686.093 E(ANGL)=249.823 | | E(DIHE)=2842.169 E(IMPR)=59.833 E(VDW )=1840.479 E(ELEC)=-27266.666 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=85.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.374 grad(E)=0.531 E(BOND)=686.608 E(ANGL)=249.697 | | E(DIHE)=2842.128 E(IMPR)=59.886 E(VDW )=1842.086 E(ELEC)=-27269.728 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=85.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21499.402 grad(E)=0.625 E(BOND)=686.763 E(ANGL)=249.706 | | E(DIHE)=2842.123 E(IMPR)=59.970 E(VDW )=1842.404 E(ELEC)=-27270.323 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=85.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.984 grad(E)=1.099 E(BOND)=687.110 E(ANGL)=249.980 | | E(DIHE)=2842.050 E(IMPR)=60.372 E(VDW )=1844.317 E(ELEC)=-27273.700 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=85.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21500.140 grad(E)=0.729 E(BOND)=686.942 E(ANGL)=249.855 | | E(DIHE)=2842.071 E(IMPR)=60.020 E(VDW )=1843.709 E(ELEC)=-27272.640 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=85.429 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.065 grad(E)=0.472 E(BOND)=686.845 E(ANGL)=250.045 | | E(DIHE)=2842.006 E(IMPR)=59.748 E(VDW )=1844.977 E(ELEC)=-27274.550 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=85.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21501.130 grad(E)=0.582 E(BOND)=686.879 E(ANGL)=250.154 | | E(DIHE)=2841.986 E(IMPR)=59.780 E(VDW )=1845.418 E(ELEC)=-27275.203 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=85.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.934 grad(E)=0.521 E(BOND)=686.432 E(ANGL)=249.905 | | E(DIHE)=2841.990 E(IMPR)=59.835 E(VDW )=1846.456 E(ELEC)=-27276.367 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=85.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21501.998 grad(E)=0.683 E(BOND)=686.326 E(ANGL)=249.856 | | E(DIHE)=2841.993 E(IMPR)=59.970 E(VDW )=1846.851 E(ELEC)=-27276.802 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=85.370 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.485 grad(E)=0.832 E(BOND)=686.078 E(ANGL)=249.731 | | E(DIHE)=2842.062 E(IMPR)=60.197 E(VDW )=1848.329 E(ELEC)=-27278.641 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=85.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21502.601 grad(E)=0.542 E(BOND)=686.109 E(ANGL)=249.737 | | E(DIHE)=2842.040 E(IMPR)=59.950 E(VDW )=1847.874 E(ELEC)=-27278.082 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=85.336 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21503.222 grad(E)=0.388 E(BOND)=686.091 E(ANGL)=249.802 | | E(DIHE)=2842.052 E(IMPR)=59.865 E(VDW )=1848.547 E(ELEC)=-27279.293 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=85.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.582 grad(E)=0.527 E(BOND)=686.269 E(ANGL)=250.039 | | E(DIHE)=2842.076 E(IMPR)=59.931 E(VDW )=1849.594 E(ELEC)=-27281.148 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.249 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21504.444 grad(E)=0.643 E(BOND)=686.455 E(ANGL)=250.653 | | E(DIHE)=2841.876 E(IMPR)=60.062 E(VDW )=1851.356 E(ELEC)=-27284.403 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=85.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21504.447 grad(E)=0.605 E(BOND)=686.429 E(ANGL)=250.607 | | E(DIHE)=2841.887 E(IMPR)=60.028 E(VDW )=1851.251 E(ELEC)=-27284.212 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=85.190 | | 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= 0.0003 ----------------------- | Etotal =-21505.115 grad(E)=0.714 E(BOND)=686.699 E(ANGL)=250.803 | | E(DIHE)=2841.832 E(IMPR)=60.139 E(VDW )=1852.864 E(ELEC)=-27287.067 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=85.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21505.152 grad(E)=0.571 E(BOND)=686.616 E(ANGL)=250.746 | | E(DIHE)=2841.841 E(IMPR)=60.020 E(VDW )=1852.562 E(ELEC)=-27286.539 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=85.185 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.915 grad(E)=0.477 E(BOND)=686.759 E(ANGL)=250.357 | | E(DIHE)=2841.969 E(IMPR)=59.956 E(VDW )=1853.687 E(ELEC)=-27288.361 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=85.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21505.952 grad(E)=0.586 E(BOND)=686.843 E(ANGL)=250.282 | | E(DIHE)=2842.006 E(IMPR)=60.024 E(VDW )=1853.997 E(ELEC)=-27288.855 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=85.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21506.456 grad(E)=0.859 E(BOND)=687.110 E(ANGL)=249.998 | | E(DIHE)=2841.948 E(IMPR)=60.323 E(VDW )=1855.505 E(ELEC)=-27291.177 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=85.296 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21506.536 grad(E)=0.607 E(BOND)=687.001 E(ANGL)=250.049 | | E(DIHE)=2841.962 E(IMPR)=60.098 E(VDW )=1855.094 E(ELEC)=-27290.552 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=85.278 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.208 grad(E)=0.449 E(BOND)=687.183 E(ANGL)=250.138 | | E(DIHE)=2841.784 E(IMPR)=60.129 E(VDW )=1856.228 E(ELEC)=-27292.471 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=85.328 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21507.223 grad(E)=0.516 E(BOND)=687.240 E(ANGL)=250.170 | | E(DIHE)=2841.754 E(IMPR)=60.191 E(VDW )=1856.430 E(ELEC)=-27292.808 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=85.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.841 grad(E)=0.453 E(BOND)=687.448 E(ANGL)=250.415 | | E(DIHE)=2841.723 E(IMPR)=60.110 E(VDW )=1857.335 E(ELEC)=-27294.690 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.877 grad(E)=0.570 E(BOND)=687.552 E(ANGL)=250.517 | | E(DIHE)=2841.716 E(IMPR)=60.165 E(VDW )=1857.618 E(ELEC)=-27295.271 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=85.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.355 grad(E)=0.715 E(BOND)=687.823 E(ANGL)=250.629 | | E(DIHE)=2841.737 E(IMPR)=60.222 E(VDW )=1858.728 E(ELEC)=-27297.443 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=85.530 | | E(COUP)=0.000 E(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 =-21508.392 grad(E)=0.551 E(BOND)=687.742 E(ANGL)=250.590 | | E(DIHE)=2841.732 E(IMPR)=60.114 E(VDW )=1858.491 E(ELEC)=-27296.984 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=85.506 | | E(COUP)=0.000 E(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 =-21509.059 grad(E)=0.359 E(BOND)=687.620 E(ANGL)=250.377 | | E(DIHE)=2841.679 E(IMPR)=60.021 E(VDW )=1859.299 E(ELEC)=-27298.101 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=85.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.176 grad(E)=0.471 E(BOND)=687.636 E(ANGL)=250.306 | | E(DIHE)=2841.653 E(IMPR)=60.082 E(VDW )=1859.815 E(ELEC)=-27298.800 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=85.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21509.910 grad(E)=0.394 E(BOND)=686.939 E(ANGL)=250.201 | | E(DIHE)=2841.623 E(IMPR)=60.046 E(VDW )=1860.845 E(ELEC)=-27299.699 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=85.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.974 grad(E)=0.516 E(BOND)=686.748 E(ANGL)=250.209 | | E(DIHE)=2841.614 E(IMPR)=60.109 E(VDW )=1861.254 E(ELEC)=-27300.049 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=85.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21510.107 grad(E)=1.130 E(BOND)=686.682 E(ANGL)=250.252 | | E(DIHE)=2841.703 E(IMPR)=60.606 E(VDW )=1862.549 E(ELEC)=-27302.137 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=85.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0002 ----------------------- | Etotal =-21510.409 grad(E)=0.571 E(BOND)=686.658 E(ANGL)=250.196 | | E(DIHE)=2841.661 E(IMPR)=60.117 E(VDW )=1861.956 E(ELEC)=-27301.191 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=85.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.970 grad(E)=0.370 E(BOND)=686.877 E(ANGL)=250.093 | | E(DIHE)=2841.725 E(IMPR)=60.100 E(VDW )=1862.578 E(ELEC)=-27302.638 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=85.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21511.021 grad(E)=0.467 E(BOND)=687.013 E(ANGL)=250.082 | | E(DIHE)=2841.753 E(IMPR)=60.182 E(VDW )=1862.833 E(ELEC)=-27303.223 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=85.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.587 grad(E)=0.337 E(BOND)=687.168 E(ANGL)=249.868 | | E(DIHE)=2841.763 E(IMPR)=60.224 E(VDW )=1863.381 E(ELEC)=-27304.394 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=85.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21511.698 grad(E)=0.466 E(BOND)=687.351 E(ANGL)=249.774 | | E(DIHE)=2841.773 E(IMPR)=60.382 E(VDW )=1863.758 E(ELEC)=-27305.186 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=85.935 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-21512.196 grad(E)=0.699 E(BOND)=687.129 E(ANGL)=249.576 | | E(DIHE)=2841.898 E(IMPR)=60.389 E(VDW )=1864.694 E(ELEC)=-27306.264 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=85.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21512.233 grad(E)=0.545 E(BOND)=687.140 E(ANGL)=249.595 | | E(DIHE)=2841.871 E(IMPR)=60.310 E(VDW )=1864.496 E(ELEC)=-27306.040 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=85.930 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.719 grad(E)=0.497 E(BOND)=687.126 E(ANGL)=249.525 | | E(DIHE)=2841.931 E(IMPR)=60.158 E(VDW )=1865.189 E(ELEC)=-27306.975 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=85.910 | | E(COUP)=0.000 E(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 =-21512.723 grad(E)=0.453 E(BOND)=687.117 E(ANGL)=249.525 | | E(DIHE)=2841.925 E(IMPR)=60.143 E(VDW )=1865.129 E(ELEC)=-27306.896 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=85.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.187 grad(E)=0.368 E(BOND)=687.428 E(ANGL)=249.506 | | E(DIHE)=2841.933 E(IMPR)=60.062 E(VDW )=1865.514 E(ELEC)=-27307.981 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=85.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.257 grad(E)=0.516 E(BOND)=687.656 E(ANGL)=249.532 | | E(DIHE)=2841.939 E(IMPR)=60.110 E(VDW )=1865.735 E(ELEC)=-27308.595 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=85.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.683 grad(E)=0.565 E(BOND)=688.320 E(ANGL)=249.677 | | E(DIHE)=2842.001 E(IMPR)=60.090 E(VDW )=1866.315 E(ELEC)=-27310.471 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=85.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21513.701 grad(E)=0.461 E(BOND)=688.190 E(ANGL)=249.641 | | E(DIHE)=2841.990 E(IMPR)=60.034 E(VDW )=1866.216 E(ELEC)=-27310.154 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=85.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.171 grad(E)=0.381 E(BOND)=688.254 E(ANGL)=249.745 | | E(DIHE)=2842.032 E(IMPR)=59.967 E(VDW )=1866.602 E(ELEC)=-27311.092 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=85.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21514.228 grad(E)=0.520 E(BOND)=688.336 E(ANGL)=249.826 | | E(DIHE)=2842.054 E(IMPR)=60.016 E(VDW )=1866.794 E(ELEC)=-27311.551 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=85.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.568 grad(E)=0.660 E(BOND)=688.219 E(ANGL)=249.921 | | E(DIHE)=2842.047 E(IMPR)=60.071 E(VDW )=1867.350 E(ELEC)=-27312.411 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=85.856 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21514.618 grad(E)=0.468 E(BOND)=688.227 E(ANGL)=249.882 | | E(DIHE)=2842.048 E(IMPR)=59.960 E(VDW )=1867.202 E(ELEC)=-27312.187 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=85.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.076 grad(E)=0.315 E(BOND)=687.973 E(ANGL)=249.728 | | E(DIHE)=2842.004 E(IMPR)=59.914 E(VDW )=1867.494 E(ELEC)=-27312.448 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=85.844 | | E(COUP)=0.000 E(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 =-21515.193 grad(E)=0.425 E(BOND)=687.849 E(ANGL)=249.653 | | E(DIHE)=2841.971 E(IMPR)=59.979 E(VDW )=1867.740 E(ELEC)=-27312.659 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=85.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.729 grad(E)=0.365 E(BOND)=687.724 E(ANGL)=249.577 | | E(DIHE)=2841.985 E(IMPR)=59.904 E(VDW )=1868.153 E(ELEC)=-27313.373 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=85.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21515.738 grad(E)=0.414 E(BOND)=687.726 E(ANGL)=249.578 | | E(DIHE)=2841.988 E(IMPR)=59.925 E(VDW )=1868.215 E(ELEC)=-27313.477 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=85.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21516.196 grad(E)=0.570 E(BOND)=687.719 E(ANGL)=249.814 | | E(DIHE)=2842.008 E(IMPR)=60.088 E(VDW )=1868.652 E(ELEC)=-27314.667 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=85.714 | | E(COUP)=0.000 E(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 =-21516.202 grad(E)=0.511 E(BOND)=687.706 E(ANGL)=249.781 | | E(DIHE)=2842.006 E(IMPR)=60.045 E(VDW )=1868.607 E(ELEC)=-27314.548 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=85.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.535 grad(E)=0.578 E(BOND)=687.684 E(ANGL)=249.984 | | E(DIHE)=2842.036 E(IMPR)=60.213 E(VDW )=1868.989 E(ELEC)=-27315.526 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=85.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21516.564 grad(E)=0.436 E(BOND)=687.672 E(ANGL)=249.928 | | E(DIHE)=2842.028 E(IMPR)=60.105 E(VDW )=1868.904 E(ELEC)=-27315.312 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=85.674 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.956 grad(E)=0.302 E(BOND)=687.513 E(ANGL)=249.913 | | E(DIHE)=2842.038 E(IMPR)=60.064 E(VDW )=1869.101 E(ELEC)=-27315.668 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=85.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.080 grad(E)=0.418 E(BOND)=687.445 E(ANGL)=249.955 | | E(DIHE)=2842.051 E(IMPR)=60.114 E(VDW )=1869.297 E(ELEC)=-27316.009 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=85.606 | | E(COUP)=0.000 E(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 =-21517.377 grad(E)=0.684 E(BOND)=687.311 E(ANGL)=249.895 | | E(DIHE)=2842.056 E(IMPR)=60.232 E(VDW )=1869.661 E(ELEC)=-27316.599 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=85.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21517.426 grad(E)=0.483 E(BOND)=687.323 E(ANGL)=249.895 | | E(DIHE)=2842.054 E(IMPR)=60.116 E(VDW )=1869.560 E(ELEC)=-27316.439 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=85.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.840 grad(E)=0.326 E(BOND)=687.388 E(ANGL)=249.914 | | E(DIHE)=2842.076 E(IMPR)=59.998 E(VDW )=1869.819 E(ELEC)=-27317.056 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=85.458 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21517.857 grad(E)=0.387 E(BOND)=687.427 E(ANGL)=249.935 | | E(DIHE)=2842.082 E(IMPR)=60.008 E(VDW )=1869.884 E(ELEC)=-27317.207 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=85.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.259 grad(E)=0.288 E(BOND)=687.694 E(ANGL)=250.047 | | E(DIHE)=2842.119 E(IMPR)=59.962 E(VDW )=1870.054 E(ELEC)=-27318.037 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=85.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.355 grad(E)=0.415 E(BOND)=687.973 E(ANGL)=250.181 | | E(DIHE)=2842.150 E(IMPR)=60.009 E(VDW )=1870.191 E(ELEC)=-27318.681 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=85.346 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.646 grad(E)=0.645 E(BOND)=688.340 E(ANGL)=250.202 | | E(DIHE)=2842.152 E(IMPR)=60.302 E(VDW )=1870.341 E(ELEC)=-27319.736 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=85.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.707 grad(E)=0.440 E(BOND)=688.205 E(ANGL)=250.178 | | E(DIHE)=2842.151 E(IMPR)=60.121 E(VDW )=1870.296 E(ELEC)=-27319.429 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=85.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.102 grad(E)=0.370 E(BOND)=688.207 E(ANGL)=249.948 | | E(DIHE)=2842.165 E(IMPR)=60.214 E(VDW )=1870.325 E(ELEC)=-27319.772 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=85.325 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.108 grad(E)=0.417 E(BOND)=688.220 E(ANGL)=249.923 | | E(DIHE)=2842.167 E(IMPR)=60.253 E(VDW )=1870.330 E(ELEC)=-27319.820 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=85.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.401 grad(E)=0.546 E(BOND)=688.172 E(ANGL)=249.707 | | E(DIHE)=2842.186 E(IMPR)=60.411 E(VDW )=1870.320 E(ELEC)=-27320.068 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=85.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.412 grad(E)=0.454 E(BOND)=688.170 E(ANGL)=249.735 | | E(DIHE)=2842.183 E(IMPR)=60.346 E(VDW )=1870.321 E(ELEC)=-27320.029 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=85.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.799 grad(E)=0.309 E(BOND)=688.175 E(ANGL)=249.708 | | E(DIHE)=2842.192 E(IMPR)=60.304 E(VDW )=1870.302 E(ELEC)=-27320.355 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=85.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.830 grad(E)=0.390 E(BOND)=688.206 E(ANGL)=249.717 | | E(DIHE)=2842.197 E(IMPR)=60.347 E(VDW )=1870.296 E(ELEC)=-27320.477 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=85.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.230 grad(E)=0.304 E(BOND)=688.300 E(ANGL)=249.874 | | E(DIHE)=2842.223 E(IMPR)=60.238 E(VDW )=1870.250 E(ELEC)=-27321.026 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=85.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.269 grad(E)=0.400 E(BOND)=688.379 E(ANGL)=249.965 | | E(DIHE)=2842.236 E(IMPR)=60.251 E(VDW )=1870.233 E(ELEC)=-27321.258 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=85.499 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21520.505 grad(E)=0.667 E(BOND)=688.389 E(ANGL)=249.939 | | E(DIHE)=2842.295 E(IMPR)=60.429 E(VDW )=1870.153 E(ELEC)=-27321.754 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=85.582 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21520.569 grad(E)=0.438 E(BOND)=688.360 E(ANGL)=249.931 | | E(DIHE)=2842.275 E(IMPR)=60.282 E(VDW )=1870.177 E(ELEC)=-27321.599 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=85.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.927 grad(E)=0.307 E(BOND)=688.194 E(ANGL)=249.701 | | E(DIHE)=2842.351 E(IMPR)=60.248 E(VDW )=1870.142 E(ELEC)=-27321.652 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=85.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.940 grad(E)=0.364 E(BOND)=688.173 E(ANGL)=249.658 | | E(DIHE)=2842.369 E(IMPR)=60.277 E(VDW )=1870.134 E(ELEC)=-27321.663 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=85.612 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.302 grad(E)=0.267 E(BOND)=687.907 E(ANGL)=249.393 | | E(DIHE)=2842.452 E(IMPR)=60.238 E(VDW )=1870.102 E(ELEC)=-27321.486 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.377 grad(E)=0.377 E(BOND)=687.781 E(ANGL)=249.244 | | E(DIHE)=2842.513 E(IMPR)=60.276 E(VDW )=1870.082 E(ELEC)=-27321.358 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=85.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-21521.608 grad(E)=0.705 E(BOND)=687.732 E(ANGL)=249.313 | | E(DIHE)=2842.581 E(IMPR)=60.451 E(VDW )=1869.982 E(ELEC)=-27321.684 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=85.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21521.674 grad(E)=0.463 E(BOND)=687.722 E(ANGL)=249.273 | | E(DIHE)=2842.558 E(IMPR)=60.303 E(VDW )=1870.012 E(ELEC)=-27321.581 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.362 E(NOE)= 6.557 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.014 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.362 E(NOE)= 6.557 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.214 E(NOE)= 2.299 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.343 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.243 E(NOE)= 2.956 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.925 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.970 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.842 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.014 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.261 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.472 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.362 E(NOE)= 6.557 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.825 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.214 E(NOE)= 2.299 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.717 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.303 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.149 E(NOE)= 1.108 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.652 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.481 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.471 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.171 E(NOE)= 1.456 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.532 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.982 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.196 E(NOE)= 1.929 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.371 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.161 E(NOE)= 1.294 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.419 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.809 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.179 E(NOE)= 1.607 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.611 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 966 ========== set-i-atoms 49 TRP HB1 set-j-atoms 49 TRP HD1 R= 3.712 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.300 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.160 E(NOE)= 1.275 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.788 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.688 E(NOE)= 23.681 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.343 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.243 E(NOE)= 2.956 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.341561E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.625 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.625306 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.970 250.000 ( 21 N | 21 CA ) 1.399 1.458 -0.059 0.883 250.000 ( 40 N | 40 CA ) 1.367 1.458 -0.091 2.059 250.000 ( 39 C | 40 N ) 1.274 1.329 -0.055 0.764 250.000 ( 40 C | 41 N ) 1.273 1.329 -0.056 0.775 250.000 ( 45 N | 45 CA ) 1.406 1.458 -0.052 0.679 250.000 ( 97 N | 97 CA ) 1.408 1.458 -0.050 0.634 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188171E-01 (real) X-PLOR> evaluate ($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. ( 5 N | 5 CA | 5 HA ) 102.197 108.051 -5.854 0.522 50.000 ( 5 HA | 5 CA | 5 C ) 103.142 108.991 -5.849 0.521 50.000 ( 11 HA | 11 CA | 11 C ) 103.874 108.991 -5.118 0.399 50.000 ( 12 N | 12 CA | 12 C ) 105.114 111.140 -6.026 2.765 250.000 ( 17 N | 17 CA | 17 HA ) 102.664 108.051 -5.387 0.442 50.000 ( 31 HN | 31 N | 31 CA ) 114.162 119.237 -5.075 0.392 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.965 109.283 -6.318 0.608 50.000 ( 38 N | 38 CA | 38 HA ) 103.049 108.051 -5.002 0.381 50.000 ( 39 N | 39 CA | 39 C ) 105.672 111.140 -5.467 2.276 250.000 ( 39 HB | 39 CB | 39 OG1 ) 115.373 108.693 6.680 0.680 50.000 ( 40 N | 40 CA | 40 HA ) 102.465 108.051 -5.586 0.475 50.000 ( 40 CA | 40 CB | 40 HB2 ) 100.858 109.283 -8.425 1.081 50.000 ( 40 CA | 40 CB | 40 CG ) 121.857 116.039 5.818 2.578 250.000 ( 40 CB | 40 CG | 40 HG ) 100.443 109.249 -8.806 1.181 50.000 ( 39 C | 40 N | 40 HN ) 124.457 119.249 5.209 0.413 50.000 ( 45 N | 45 CA | 45 C ) 106.000 111.140 -5.140 2.012 250.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.791 124.504 -6.713 0.686 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 130.943 125.880 5.063 0.390 50.000 ( 65 CB | 65 CG | 65 CD ) 116.653 111.312 5.341 2.173 250.000 ( 65 CE | 65 NZ | 65 HZ2 ) 114.469 109.469 5.000 0.381 50.000 ( 74 N | 74 CA | 74 C ) 103.921 111.140 -7.218 3.968 250.000 ( 74 CA | 74 CB | 74 CG ) 120.026 114.059 5.967 2.712 250.000 ( 74 CB | 74 CG | 74 CD ) 116.550 111.312 5.238 2.089 250.000 ( 80 HN | 80 N | 80 CA ) 114.025 119.237 -5.211 0.414 50.000 ( 94 CA | 94 CB | 94 HB ) 103.116 108.278 -5.161 0.406 50.000 ( 97 HN | 97 N | 97 CA ) 113.117 119.237 -6.120 0.570 50.000 ( 100 N | 100 CA | 100 HA ) 102.888 108.051 -5.162 0.406 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.381 109.283 -6.902 0.726 50.000 ( 123 CB | 123 CG | 123 HG ) 101.052 109.249 -8.197 1.023 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 29 RMS deviation= 1.074 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07429 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 29.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -172.565 180.000 -7.435 1.684 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.150 180.000 10.850 3.586 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -173.710 180.000 -6.290 1.205 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.784 180.000 5.216 0.829 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -171.542 180.000 -8.458 2.179 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 171.042 180.000 8.958 2.444 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -174.452 180.000 -5.548 0.938 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.520 180.000 7.480 1.704 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.613 180.000 5.387 0.884 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.424 180.000 5.576 0.947 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.614 180.000 -5.386 0.884 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 171.244 180.000 8.756 2.336 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.661 180.000 -5.339 0.868 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.390 180.000 -5.610 0.959 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.215 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21502 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21697.110 grad(E)=2.706 E(BOND)=687.722 E(ANGL)=131.820 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1870.012 E(ELEC)=-27321.581 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4921 ----------------------- | Etotal =-10.626 grad(E)=98.237 E(BOND)=9919.236 E(ANGL)=12573.330 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=2552.628 E(ELEC)=-27990.738 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0011 ----------------------- | Etotal =-21697.223 grad(E)=2.711 E(BOND)=688.700 E(ANGL)=132.390 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1869.922 E(ELEC)=-27323.151 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21697.409 grad(E)=2.708 E(BOND)=688.702 E(ANGL)=132.157 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1869.753 E(ELEC)=-27322.938 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21697.598 grad(E)=2.716 E(BOND)=688.854 E(ANGL)=131.678 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1869.366 E(ELEC)=-27322.413 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21698.169 grad(E)=2.708 E(BOND)=688.910 E(ANGL)=131.542 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1868.794 E(ELEC)=-27322.332 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-21698.384 grad(E)=2.708 E(BOND)=689.227 E(ANGL)=131.444 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1868.257 E(ELEC)=-27322.229 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21698.202 grad(E)=2.758 E(BOND)=690.366 E(ANGL)=134.292 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1867.804 E(ELEC)=-27325.582 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-21698.534 grad(E)=2.710 E(BOND)=689.618 E(ANGL)=132.440 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1868.068 E(ELEC)=-27323.577 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21698.736 grad(E)=2.705 E(BOND)=688.018 E(ANGL)=132.092 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1867.749 E(ELEC)=-27321.511 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.763 grad(E)=2.706 E(BOND)=687.234 E(ANGL)=131.931 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1867.585 E(ELEC)=-27320.429 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-21698.944 grad(E)=2.705 E(BOND)=687.089 E(ANGL)=131.856 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1867.361 E(ELEC)=-27320.168 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0048 ----------------------- | Etotal =-21699.540 grad(E)=2.723 E(BOND)=686.456 E(ANGL)=131.456 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1865.908 E(ELEC)=-27318.277 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-21699.466 grad(E)=2.764 E(BOND)=689.473 E(ANGL)=133.612 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1864.670 E(ELEC)=-27322.138 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21699.911 grad(E)=2.712 E(BOND)=687.784 E(ANGL)=132.241 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1865.283 E(ELEC)=-27320.136 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21700.100 grad(E)=2.705 E(BOND)=687.835 E(ANGL)=131.989 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1864.989 E(ELEC)=-27319.830 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.105 grad(E)=2.706 E(BOND)=687.869 E(ANGL)=131.945 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1864.931 E(ELEC)=-27319.768 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21700.199 grad(E)=2.705 E(BOND)=688.000 E(ANGL)=131.861 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1864.729 E(ELEC)=-27319.706 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0022 ----------------------- | Etotal =-21700.398 grad(E)=2.717 E(BOND)=688.756 E(ANGL)=131.540 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1863.798 E(ELEC)=-27319.408 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21700.865 grad(E)=2.712 E(BOND)=689.271 E(ANGL)=131.391 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1862.675 E(ELEC)=-27319.118 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21701.124 grad(E)=2.724 E(BOND)=690.202 E(ANGL)=131.345 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1861.067 E(ELEC)=-27318.655 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-21701.066 grad(E)=2.740 E(BOND)=690.760 E(ANGL)=132.477 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1858.381 E(ELEC)=-27317.601 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.474 grad(E)=2.706 E(BOND)=690.311 E(ANGL)=131.707 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1859.747 E(ELEC)=-27318.156 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.570 grad(E)=2.705 E(BOND)=689.247 E(ANGL)=131.774 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1859.547 E(ELEC)=-27317.055 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0014 ----------------------- | Etotal =-21701.740 grad(E)=2.708 E(BOND)=685.169 E(ANGL)=132.068 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1858.756 E(ELEC)=-27312.651 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0011 ----------------------- | Etotal =-21701.986 grad(E)=2.718 E(BOND)=682.752 E(ANGL)=132.270 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1858.022 E(ELEC)=-27309.947 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-21701.987 grad(E)=2.716 E(BOND)=682.922 E(ANGL)=132.245 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1858.075 E(ELEC)=-27310.146 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-21702.348 grad(E)=2.709 E(BOND)=682.773 E(ANGL)=132.298 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1857.515 E(ELEC)=-27309.851 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.447 grad(E)=2.714 E(BOND)=682.754 E(ANGL)=132.414 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1857.055 E(ELEC)=-27309.587 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-21702.962 grad(E)=2.706 E(BOND)=686.069 E(ANGL)=132.068 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1856.460 E(ELEC)=-27312.476 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21703.040 grad(E)=2.706 E(BOND)=688.116 E(ANGL)=131.896 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1856.145 E(ELEC)=-27314.115 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0011 ----------------------- | Etotal =-21703.108 grad(E)=2.722 E(BOND)=689.234 E(ANGL)=132.006 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1855.641 E(ELEC)=-27314.906 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0004 ----------------------- | Etotal =-21703.141 grad(E)=2.710 E(BOND)=688.815 E(ANGL)=131.922 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1855.823 E(ELEC)=-27314.618 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21703.329 grad(E)=2.709 E(BOND)=688.974 E(ANGL)=131.800 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1855.523 E(ELEC)=-27314.542 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0020 ----------------------- | Etotal =-21703.912 grad(E)=2.721 E(BOND)=690.389 E(ANGL)=131.170 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1853.647 E(ELEC)=-27314.034 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0009 ----------------------- | Etotal =-21704.247 grad(E)=2.717 E(BOND)=689.388 E(ANGL)=131.821 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1851.799 E(ELEC)=-27312.171 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0003 ----------------------- | Etotal =-21704.405 grad(E)=2.707 E(BOND)=689.551 E(ANGL)=131.532 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1852.434 E(ELEC)=-27312.839 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21704.559 grad(E)=2.707 E(BOND)=688.051 E(ANGL)=132.050 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1852.238 E(ELEC)=-27311.816 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.570 grad(E)=2.709 E(BOND)=687.561 E(ANGL)=132.244 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1852.172 E(ELEC)=-27311.465 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21704.769 grad(E)=2.708 E(BOND)=684.368 E(ANGL)=131.865 | | E(DIHE)=2842.558 E(IMPR)=2.320 E(VDW )=1851.904 E(ELEC)=-27307.822 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 808457 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 =-23978.815 grad(E)=2.412 E(BOND)=684.368 E(ANGL)=131.865 | | E(DIHE)=568.512 E(IMPR)=2.320 E(VDW )=1851.904 E(ELEC)=-27307.822 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=85.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23988.028 grad(E)=2.068 E(BOND)=681.225 E(ANGL)=132.485 | | E(DIHE)=568.725 E(IMPR)=2.409 E(VDW )=1850.418 E(ELEC)=-27312.013 | | E(HARM)=0.009 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=85.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24011.001 grad(E)=2.404 E(BOND)=680.188 E(ANGL)=142.107 | | E(DIHE)=570.022 E(IMPR)=3.084 E(VDW )=1842.842 E(ELEC)=-27334.435 | | E(HARM)=0.376 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=83.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24042.342 grad(E)=1.928 E(BOND)=675.387 E(ANGL)=159.683 | | E(DIHE)=570.191 E(IMPR)=5.097 E(VDW )=1834.262 E(ELEC)=-27365.836 | | E(HARM)=1.671 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=75.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24042.353 grad(E)=1.888 E(BOND)=675.076 E(ANGL)=159.242 | | E(DIHE)=570.187 E(IMPR)=5.051 E(VDW )=1834.405 E(ELEC)=-27365.264 | | E(HARM)=1.638 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=75.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24067.183 grad(E)=1.571 E(BOND)=672.540 E(ANGL)=165.324 | | E(DIHE)=571.061 E(IMPR)=7.459 E(VDW )=1823.815 E(ELEC)=-27383.406 | | E(HARM)=3.045 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=70.893 | | E(COUP)=0.000 E(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 =-24070.491 grad(E)=2.119 E(BOND)=676.732 E(ANGL)=170.751 | | E(DIHE)=571.593 E(IMPR)=9.026 E(VDW )=1818.715 E(ELEC)=-27392.891 | | E(HARM)=4.076 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=68.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24084.236 grad(E)=2.391 E(BOND)=680.541 E(ANGL)=180.444 | | E(DIHE)=572.586 E(IMPR)=14.295 E(VDW )=1800.872 E(ELEC)=-27411.296 | | E(HARM)=7.869 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=65.771 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24089.155 grad(E)=1.495 E(BOND)=672.745 E(ANGL)=175.615 | | E(DIHE)=572.214 E(IMPR)=12.325 E(VDW )=1806.594 E(ELEC)=-27405.078 | | E(HARM)=6.364 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=66.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24101.678 grad(E)=1.183 E(BOND)=671.173 E(ANGL)=173.764 | | E(DIHE)=572.247 E(IMPR)=13.791 E(VDW )=1802.032 E(ELEC)=-27410.214 | | E(HARM)=7.383 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=66.190 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24103.469 grad(E)=1.578 E(BOND)=673.219 E(ANGL)=173.779 | | E(DIHE)=572.280 E(IMPR)=14.663 E(VDW )=1799.691 E(ELEC)=-27413.002 | | E(HARM)=8.038 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=65.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24113.703 grad(E)=1.605 E(BOND)=672.218 E(ANGL)=174.626 | | E(DIHE)=573.014 E(IMPR)=17.405 E(VDW )=1795.430 E(ELEC)=-27423.992 | | E(HARM)=10.279 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=65.285 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24114.582 grad(E)=1.228 E(BOND)=670.461 E(ANGL)=173.770 | | E(DIHE)=572.844 E(IMPR)=16.762 E(VDW )=1796.288 E(ELEC)=-27421.574 | | E(HARM)=9.723 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=65.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24123.601 grad(E)=0.977 E(BOND)=668.010 E(ANGL)=174.084 | | E(DIHE)=572.946 E(IMPR)=18.098 E(VDW )=1796.207 E(ELEC)=-27430.297 | | E(HARM)=10.945 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=64.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24125.017 grad(E)=1.325 E(BOND)=668.978 E(ANGL)=175.082 | | E(DIHE)=573.017 E(IMPR)=18.918 E(VDW )=1796.268 E(ELEC)=-27435.348 | | E(HARM)=11.747 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=64.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24133.320 grad(E)=1.371 E(BOND)=667.507 E(ANGL)=176.335 | | E(DIHE)=573.333 E(IMPR)=21.152 E(VDW )=1797.878 E(ELEC)=-27450.440 | | E(HARM)=14.277 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=64.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24133.700 grad(E)=1.111 E(BOND)=666.505 E(ANGL)=175.798 | | E(DIHE)=573.274 E(IMPR)=20.748 E(VDW )=1797.550 E(ELEC)=-27447.831 | | E(HARM)=13.798 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=64.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24141.626 grad(E)=0.892 E(BOND)=665.664 E(ANGL)=174.841 | | E(DIHE)=573.508 E(IMPR)=21.992 E(VDW )=1798.140 E(ELEC)=-27456.635 | | E(HARM)=15.471 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=63.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24142.460 grad(E)=1.182 E(BOND)=666.957 E(ANGL)=175.022 | | E(DIHE)=573.617 E(IMPR)=22.579 E(VDW )=1798.479 E(ELEC)=-27460.559 | | E(HARM)=16.293 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=63.807 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-24149.063 grad(E)=1.342 E(BOND)=669.934 E(ANGL)=177.463 | | E(DIHE)=573.880 E(IMPR)=24.778 E(VDW )=1797.126 E(ELEC)=-27476.572 | | E(HARM)=19.470 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=62.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24149.496 grad(E)=1.051 E(BOND)=668.198 E(ANGL)=176.648 | | E(DIHE)=573.823 E(IMPR)=24.321 E(VDW )=1797.356 E(ELEC)=-27473.387 | | E(HARM)=18.793 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=62.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24156.664 grad(E)=0.829 E(BOND)=665.988 E(ANGL)=179.187 | | E(DIHE)=574.178 E(IMPR)=25.682 E(VDW )=1794.089 E(ELEC)=-27481.514 | | E(HARM)=21.059 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=62.771 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24157.357 grad(E)=1.086 E(BOND)=666.382 E(ANGL)=180.826 | | E(DIHE)=574.336 E(IMPR)=26.292 E(VDW )=1792.768 E(ELEC)=-27484.979 | | E(HARM)=22.105 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=62.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24163.669 grad(E)=1.291 E(BOND)=663.917 E(ANGL)=185.102 | | E(DIHE)=575.001 E(IMPR)=27.816 E(VDW )=1787.042 E(ELEC)=-27493.698 | | E(HARM)=25.637 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=63.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24163.902 grad(E)=1.082 E(BOND)=663.503 E(ANGL)=184.167 | | E(DIHE)=574.892 E(IMPR)=27.561 E(VDW )=1787.920 E(ELEC)=-27492.303 | | E(HARM)=25.034 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=63.034 | | E(COUP)=0.000 E(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 =-24169.858 grad(E)=1.040 E(BOND)=662.097 E(ANGL)=187.740 | | E(DIHE)=575.607 E(IMPR)=28.683 E(VDW )=1783.278 E(ELEC)=-27499.988 | | E(HARM)=28.181 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=62.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24169.921 grad(E)=0.940 E(BOND)=661.863 E(ANGL)=187.290 | | E(DIHE)=575.539 E(IMPR)=28.574 E(VDW )=1783.688 E(ELEC)=-27499.279 | | E(HARM)=27.872 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=62.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24174.459 grad(E)=0.865 E(BOND)=660.804 E(ANGL)=190.558 | | E(DIHE)=576.109 E(IMPR)=29.513 E(VDW )=1781.310 E(ELEC)=-27506.498 | | E(HARM)=30.284 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=62.202 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24174.460 grad(E)=0.877 E(BOND)=660.829 E(ANGL)=190.615 | | E(DIHE)=576.117 E(IMPR)=29.527 E(VDW )=1781.279 E(ELEC)=-27506.599 | | E(HARM)=30.320 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=62.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24178.482 grad(E)=0.787 E(BOND)=660.924 E(ANGL)=193.024 | | E(DIHE)=576.554 E(IMPR)=30.298 E(VDW )=1780.411 E(ELEC)=-27514.779 | | E(HARM)=32.449 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=61.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24178.482 grad(E)=0.792 E(BOND)=660.946 E(ANGL)=193.048 | | E(DIHE)=576.557 E(IMPR)=30.304 E(VDW )=1780.405 E(ELEC)=-27514.840 | | E(HARM)=32.466 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=61.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24182.267 grad(E)=0.667 E(BOND)=662.250 E(ANGL)=192.727 | | E(DIHE)=577.017 E(IMPR)=30.684 E(VDW )=1779.840 E(ELEC)=-27521.158 | | E(HARM)=34.017 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=60.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24182.370 grad(E)=0.778 E(BOND)=662.881 E(ANGL)=192.811 | | E(DIHE)=577.108 E(IMPR)=30.763 E(VDW )=1779.745 E(ELEC)=-27522.381 | | E(HARM)=34.334 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=60.828 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-24185.557 grad(E)=0.907 E(BOND)=664.252 E(ANGL)=191.948 | | E(DIHE)=577.602 E(IMPR)=31.075 E(VDW )=1779.012 E(ELEC)=-27527.819 | | E(HARM)=36.060 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=60.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24185.641 grad(E)=0.776 E(BOND)=663.714 E(ANGL)=191.968 | | E(DIHE)=577.532 E(IMPR)=31.028 E(VDW )=1779.102 E(ELEC)=-27527.071 | | E(HARM)=35.810 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=60.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24189.065 grad(E)=0.705 E(BOND)=662.505 E(ANGL)=193.174 | | E(DIHE)=577.916 E(IMPR)=31.438 E(VDW )=1778.223 E(ELEC)=-27532.194 | | E(HARM)=37.398 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=60.741 | | E(COUP)=0.000 E(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 =-24189.071 grad(E)=0.738 E(BOND)=662.535 E(ANGL)=193.260 | | E(DIHE)=577.934 E(IMPR)=31.458 E(VDW )=1778.186 E(ELEC)=-27532.430 | | E(HARM)=37.475 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=60.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24191.779 grad(E)=0.795 E(BOND)=661.494 E(ANGL)=194.523 | | E(DIHE)=578.362 E(IMPR)=31.944 E(VDW )=1776.783 E(ELEC)=-27536.364 | | E(HARM)=39.059 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=60.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24191.812 grad(E)=0.716 E(BOND)=661.409 E(ANGL)=194.343 | | E(DIHE)=578.319 E(IMPR)=31.893 E(VDW )=1776.914 E(ELEC)=-27535.975 | | E(HARM)=38.895 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=60.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24194.845 grad(E)=0.584 E(BOND)=659.713 E(ANGL)=193.996 | | E(DIHE)=578.724 E(IMPR)=32.219 E(VDW )=1775.630 E(ELEC)=-27537.500 | | E(HARM)=40.165 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=60.798 | | E(COUP)=0.000 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24235.010 grad(E)=0.641 E(BOND)=659.713 E(ANGL)=193.996 | | E(DIHE)=578.724 E(IMPR)=32.219 E(VDW )=1775.630 E(ELEC)=-27537.500 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=60.798 | | E(COUP)=0.000 E(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= 0.0014 ----------------------- | Etotal =-24229.729 grad(E)=2.174 E(BOND)=667.519 E(ANGL)=198.361 | | E(DIHE)=578.954 E(IMPR)=33.427 E(VDW )=1773.973 E(ELEC)=-27544.819 | | E(HARM)=0.103 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=60.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24236.648 grad(E)=0.571 E(BOND)=659.663 E(ANGL)=194.944 | | E(DIHE)=578.792 E(IMPR)=32.605 E(VDW )=1775.066 E(ELEC)=-27539.888 | | E(HARM)=0.011 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=60.706 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-24238.474 grad(E)=0.418 E(BOND)=659.959 E(ANGL)=195.893 | | E(DIHE)=578.847 E(IMPR)=33.272 E(VDW )=1774.518 E(ELEC)=-27542.868 | | E(HARM)=0.045 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=60.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24238.844 grad(E)=0.573 E(BOND)=660.643 E(ANGL)=196.782 | | E(DIHE)=578.887 E(IMPR)=33.739 E(VDW )=1774.161 E(ELEC)=-27544.917 | | E(HARM)=0.086 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=60.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24241.137 grad(E)=0.636 E(BOND)=661.065 E(ANGL)=199.763 | | E(DIHE)=579.244 E(IMPR)=35.308 E(VDW )=1772.834 E(ELEC)=-27550.598 | | E(HARM)=0.257 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=59.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24241.142 grad(E)=0.666 E(BOND)=661.148 E(ANGL)=199.933 | | E(DIHE)=579.262 E(IMPR)=35.386 E(VDW )=1772.772 E(ELEC)=-27550.875 | | E(HARM)=0.268 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=59.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24243.930 grad(E)=0.536 E(BOND)=660.038 E(ANGL)=204.684 | | E(DIHE)=579.589 E(IMPR)=37.195 E(VDW )=1770.436 E(ELEC)=-27557.431 | | E(HARM)=0.589 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=59.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24244.060 grad(E)=0.652 E(BOND)=660.057 E(ANGL)=206.104 | | E(DIHE)=579.678 E(IMPR)=37.688 E(VDW )=1769.842 E(ELEC)=-27559.178 | | E(HARM)=0.702 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=59.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24246.534 grad(E)=0.742 E(BOND)=658.919 E(ANGL)=210.779 | | E(DIHE)=579.988 E(IMPR)=39.837 E(VDW )=1767.305 E(ELEC)=-27565.912 | | E(HARM)=1.347 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=59.794 | | E(COUP)=0.000 E(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 =-24246.565 grad(E)=0.667 E(BOND)=658.857 E(ANGL)=210.258 | | E(DIHE)=579.956 E(IMPR)=39.617 E(VDW )=1767.550 E(ELEC)=-27565.234 | | E(HARM)=1.270 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=59.763 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24249.292 grad(E)=0.578 E(BOND)=658.661 E(ANGL)=212.382 | | E(DIHE)=580.419 E(IMPR)=41.369 E(VDW )=1766.000 E(ELEC)=-27571.704 | | E(HARM)=2.040 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=59.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24249.312 grad(E)=0.629 E(BOND)=658.775 E(ANGL)=212.630 | | E(DIHE)=580.463 E(IMPR)=41.538 E(VDW )=1765.862 E(ELEC)=-27572.316 | | E(HARM)=2.125 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=59.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24252.038 grad(E)=0.669 E(BOND)=659.055 E(ANGL)=214.108 | | E(DIHE)=580.841 E(IMPR)=42.920 E(VDW )=1765.330 E(ELEC)=-27578.768 | | E(HARM)=3.077 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=59.836 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24252.077 grad(E)=0.750 E(BOND)=659.289 E(ANGL)=214.377 | | E(DIHE)=580.892 E(IMPR)=43.109 E(VDW )=1765.269 E(ELEC)=-27579.635 | | E(HARM)=3.222 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=59.838 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24255.100 grad(E)=0.601 E(BOND)=659.518 E(ANGL)=215.059 | | E(DIHE)=581.352 E(IMPR)=44.357 E(VDW )=1765.781 E(ELEC)=-27586.892 | | E(HARM)=4.548 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=59.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24255.121 grad(E)=0.650 E(BOND)=659.661 E(ANGL)=215.177 | | E(DIHE)=581.394 E(IMPR)=44.471 E(VDW )=1765.835 E(ELEC)=-27587.537 | | E(HARM)=4.680 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=59.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24257.853 grad(E)=0.578 E(BOND)=660.211 E(ANGL)=215.386 | | E(DIHE)=581.846 E(IMPR)=45.035 E(VDW )=1766.643 E(ELEC)=-27593.469 | | E(HARM)=5.898 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=59.011 | | E(COUP)=0.000 E(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 =-24257.980 grad(E)=0.701 E(BOND)=660.663 E(ANGL)=215.561 | | E(DIHE)=581.965 E(IMPR)=45.187 E(VDW )=1766.872 E(ELEC)=-27595.009 | | E(HARM)=6.246 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=58.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24260.867 grad(E)=0.692 E(BOND)=660.678 E(ANGL)=216.152 | | E(DIHE)=582.512 E(IMPR)=45.571 E(VDW )=1767.415 E(ELEC)=-27601.310 | | E(HARM)=8.009 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=58.558 | | E(COUP)=0.000 E(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 =-24260.867 grad(E)=0.698 E(BOND)=660.694 E(ANGL)=216.162 | | E(DIHE)=582.517 E(IMPR)=45.575 E(VDW )=1767.421 E(ELEC)=-27601.364 | | E(HARM)=8.025 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=58.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24264.164 grad(E)=0.609 E(BOND)=660.183 E(ANGL)=216.603 | | E(DIHE)=583.151 E(IMPR)=45.768 E(VDW )=1767.012 E(ELEC)=-27606.859 | | E(HARM)=10.011 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=58.344 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24264.256 grad(E)=0.716 E(BOND)=660.427 E(ANGL)=216.808 | | E(DIHE)=583.279 E(IMPR)=45.814 E(VDW )=1766.951 E(ELEC)=-27607.950 | | E(HARM)=10.442 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=58.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24267.113 grad(E)=0.758 E(BOND)=660.057 E(ANGL)=217.857 | | E(DIHE)=583.875 E(IMPR)=45.956 E(VDW )=1765.278 E(ELEC)=-27613.018 | | E(HARM)=13.168 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=58.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24267.184 grad(E)=0.653 E(BOND)=659.852 E(ANGL)=217.620 | | E(DIHE)=583.794 E(IMPR)=45.931 E(VDW )=1765.486 E(ELEC)=-27612.336 | | E(HARM)=12.776 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=58.360 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24269.238 grad(E)=0.622 E(BOND)=659.679 E(ANGL)=218.543 | | E(DIHE)=584.340 E(IMPR)=46.137 E(VDW )=1763.450 E(ELEC)=-27616.400 | | E(HARM)=14.884 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=58.604 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24269.286 grad(E)=0.536 E(BOND)=659.519 E(ANGL)=218.355 | | E(DIHE)=584.267 E(IMPR)=46.106 E(VDW )=1763.709 E(ELEC)=-27615.864 | | E(HARM)=14.592 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=58.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24270.626 grad(E)=0.479 E(BOND)=658.909 E(ANGL)=219.370 | | E(DIHE)=584.506 E(IMPR)=46.254 E(VDW )=1762.152 E(ELEC)=-27617.809 | | E(HARM)=15.793 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=58.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24270.630 grad(E)=0.456 E(BOND)=658.899 E(ANGL)=219.307 | | E(DIHE)=584.494 E(IMPR)=46.246 E(VDW )=1762.225 E(ELEC)=-27617.715 | | E(HARM)=15.733 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=58.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24271.797 grad(E)=0.382 E(BOND)=658.277 E(ANGL)=220.487 | | E(DIHE)=584.667 E(IMPR)=46.416 E(VDW )=1761.068 E(ELEC)=-27619.406 | | E(HARM)=16.515 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=58.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24271.848 grad(E)=0.461 E(BOND)=658.257 E(ANGL)=220.846 | | E(DIHE)=584.711 E(IMPR)=46.462 E(VDW )=1760.779 E(ELEC)=-27619.839 | | E(HARM)=16.722 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=58.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24272.915 grad(E)=0.461 E(BOND)=658.426 E(ANGL)=223.001 | | E(DIHE)=585.097 E(IMPR)=46.812 E(VDW )=1759.332 E(ELEC)=-27623.336 | | E(HARM)=17.695 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=58.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-24272.931 grad(E)=0.410 E(BOND)=658.326 E(ANGL)=222.741 | | E(DIHE)=585.055 E(IMPR)=46.773 E(VDW )=1759.485 E(ELEC)=-27622.957 | | E(HARM)=17.585 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=58.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24273.992 grad(E)=0.348 E(BOND)=658.223 E(ANGL)=223.729 | | E(DIHE)=585.263 E(IMPR)=47.072 E(VDW )=1758.468 E(ELEC)=-27624.819 | | E(HARM)=18.208 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=58.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-24274.062 grad(E)=0.439 E(BOND)=658.356 E(ANGL)=224.123 | | E(DIHE)=585.333 E(IMPR)=47.175 E(VDW )=1758.139 E(ELEC)=-27625.440 | | E(HARM)=18.425 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=58.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24275.065 grad(E)=0.455 E(BOND)=658.478 E(ANGL)=224.260 | | E(DIHE)=585.645 E(IMPR)=47.729 E(VDW )=1757.037 E(ELEC)=-27627.534 | | E(HARM)=19.224 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=58.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24275.078 grad(E)=0.411 E(BOND)=658.400 E(ANGL)=224.221 | | E(DIHE)=585.613 E(IMPR)=47.672 E(VDW )=1757.144 E(ELEC)=-27627.323 | | E(HARM)=19.141 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=58.680 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24275.986 grad(E)=0.387 E(BOND)=659.048 E(ANGL)=223.103 | | E(DIHE)=585.894 E(IMPR)=48.151 E(VDW )=1756.354 E(ELEC)=-27628.483 | | E(HARM)=19.720 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=58.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24275.987 grad(E)=0.398 E(BOND)=659.084 E(ANGL)=223.074 | | E(DIHE)=585.903 E(IMPR)=48.167 E(VDW )=1756.330 E(ELEC)=-27628.520 | | E(HARM)=19.739 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=58.824 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24276.744 grad(E)=0.400 E(BOND)=659.309 E(ANGL)=222.326 | | E(DIHE)=586.148 E(IMPR)=48.704 E(VDW )=1755.715 E(ELEC)=-27629.771 | | E(HARM)=20.311 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=58.915 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26902 1.60118 36.47664 velocity [A/ps] : -0.00075 -0.00871 -0.00181 ang. mom. [amu A/ps] : -5702.01330 182483.59444 29371.45968 kin. ener. [Kcal/mol] : 0.02788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26902 1.60118 36.47664 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)=-22544.722 E(kin)=1752.333 temperature=100.423 | | Etotal =-24297.056 grad(E)=0.421 E(BOND)=659.309 E(ANGL)=222.326 | | E(DIHE)=586.148 E(IMPR)=48.704 E(VDW )=1755.715 E(ELEC)=-27629.771 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=58.915 | | 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 808392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20497.112 E(kin)=1439.100 temperature=82.472 | | Etotal =-21936.211 grad(E)=16.518 E(BOND)=1281.920 E(ANGL)=680.044 | | E(DIHE)=602.755 E(IMPR)=72.519 E(VDW )=1749.830 E(ELEC)=-26823.550 | | E(HARM)=437.435 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=58.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21357.239 E(kin)=1409.747 temperature=80.790 | | Etotal =-22766.985 grad(E)=12.977 E(BOND)=1004.211 E(ANGL)=521.237 | | E(DIHE)=593.775 E(IMPR)=61.602 E(VDW )=1804.191 E(ELEC)=-27179.631 | | E(HARM)=360.297 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=62.971 | | 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)=652.386 E(kin)=175.082 temperature=10.034 | | Etotal =570.950 grad(E)=2.482 E(BOND)=105.467 E(ANGL)=102.371 | | E(DIHE)=4.838 E(IMPR)=6.850 E(VDW )=49.129 E(ELEC)=309.967 | | E(HARM)=146.243 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20809.983 E(kin)=1777.309 temperature=101.854 | | Etotal =-22587.292 grad(E)=15.343 E(BOND)=1015.555 E(ANGL)=636.552 | | E(DIHE)=617.264 E(IMPR)=65.892 E(VDW )=1865.919 E(ELEC)=-27235.556 | | E(HARM)=377.013 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=66.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20581.110 E(kin)=1809.437 temperature=103.696 | | Etotal =-22390.548 grad(E)=14.776 E(BOND)=1080.501 E(ANGL)=611.490 | | E(DIHE)=610.637 E(IMPR)=73.175 E(VDW )=1800.974 E(ELEC)=-27055.540 | | E(HARM)=422.462 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=60.659 | | 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)=144.733 E(kin)=148.459 temperature=8.508 | | Etotal =214.977 grad(E)=1.744 E(BOND)=100.214 E(ANGL)=75.784 | | E(DIHE)=4.435 E(IMPR)=2.929 E(VDW )=35.423 E(ELEC)=151.809 | | E(HARM)=28.290 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20969.175 E(kin)=1609.592 temperature=92.243 | | Etotal =-22578.767 grad(E)=13.876 E(BOND)=1042.356 E(ANGL)=566.364 | | E(DIHE)=602.206 E(IMPR)=67.389 E(VDW )=1802.583 E(ELEC)=-27117.586 | | E(HARM)=391.380 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=61.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=611.450 E(kin)=257.459 temperature=14.755 | | Etotal =470.665 grad(E)=2.326 E(BOND)=109.718 E(ANGL)=100.737 | | E(DIHE)=9.624 E(IMPR)=7.825 E(VDW )=42.858 E(ELEC)=251.818 | | E(HARM)=109.817 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.448 | | 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 809009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20715.912 E(kin)=1756.160 temperature=100.642 | | Etotal =-22472.072 grad(E)=14.254 E(BOND)=1075.621 E(ANGL)=578.135 | | E(DIHE)=615.160 E(IMPR)=68.980 E(VDW )=1845.429 E(ELEC)=-27134.116 | | E(HARM)=411.762 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=62.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20764.089 E(kin)=1729.071 temperature=99.090 | | Etotal =-22493.160 grad(E)=14.370 E(BOND)=1068.877 E(ANGL)=585.609 | | E(DIHE)=616.332 E(IMPR)=64.508 E(VDW )=1830.497 E(ELEC)=-27127.423 | | E(HARM)=398.034 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=65.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.226 E(kin)=106.298 temperature=6.092 | | Etotal =109.014 grad(E)=1.367 E(BOND)=77.748 E(ANGL)=45.901 | | E(DIHE)=1.492 E(IMPR)=2.675 E(VDW )=14.462 E(ELEC)=43.336 | | E(HARM)=17.743 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=3.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20900.813 E(kin)=1649.418 temperature=94.525 | | Etotal =-22550.231 grad(E)=14.041 E(BOND)=1051.196 E(ANGL)=572.779 | | E(DIHE)=606.915 E(IMPR)=66.428 E(VDW )=1811.888 E(ELEC)=-27120.865 | | E(HARM)=393.598 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=63.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=509.134 E(kin)=226.117 temperature=12.958 | | Etotal =391.502 grad(E)=2.070 E(BOND)=100.978 E(ANGL)=86.890 | | E(DIHE)=10.336 E(IMPR)=6.712 E(VDW )=38.307 E(ELEC)=207.177 | | E(HARM)=90.303 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20800.171 E(kin)=1742.541 temperature=99.862 | | Etotal =-22542.712 grad(E)=14.238 E(BOND)=1059.587 E(ANGL)=572.626 | | E(DIHE)=602.151 E(IMPR)=63.846 E(VDW )=1813.749 E(ELEC)=-27115.760 | | E(HARM)=396.030 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=61.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20748.303 E(kin)=1760.440 temperature=100.888 | | Etotal =-22508.742 grad(E)=14.419 E(BOND)=1053.146 E(ANGL)=590.232 | | E(DIHE)=608.244 E(IMPR)=70.512 E(VDW )=1828.572 E(ELEC)=-27127.436 | | E(HARM)=400.745 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=62.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.722 E(kin)=71.946 temperature=4.123 | | Etotal =71.592 grad(E)=0.703 E(BOND)=66.300 E(ANGL)=24.848 | | E(DIHE)=2.734 E(IMPR)=2.918 E(VDW )=7.431 E(ELEC)=36.637 | | E(HARM)=4.447 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=1.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20862.685 E(kin)=1677.174 temperature=96.116 | | Etotal =-22539.859 grad(E)=14.135 E(BOND)=1051.684 E(ANGL)=577.142 | | E(DIHE)=607.247 E(IMPR)=67.449 E(VDW )=1816.059 E(ELEC)=-27122.507 | | E(HARM)=395.385 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=62.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=445.986 E(kin)=204.821 temperature=11.738 | | Etotal =341.408 grad(E)=1.834 E(BOND)=93.526 E(ANGL)=76.641 | | E(DIHE)=9.073 E(IMPR)=6.249 E(VDW )=34.155 E(ELEC)=180.376 | | E(HARM)=78.297 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.898 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26954 1.60214 36.47725 velocity [A/ps] : 0.00485 0.01819 -0.00517 ang. mom. [amu A/ps] : 42287.38548 168440.63776 86439.81167 kin. ener. [Kcal/mol] : 0.13330 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26954 1.60214 36.47725 velocity [A/ps] : 0.05709 -0.01605 -0.01758 ang. mom. [amu A/ps] : 112559.85231 347968.55144 -93234.41762 kin. ener. [Kcal/mol] : 1.33841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26954 1.60214 36.47725 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)=-19458.284 E(kin)=3480.458 temperature=199.459 | | Etotal =-22938.742 grad(E)=13.876 E(BOND)=1059.587 E(ANGL)=572.626 | | E(DIHE)=602.151 E(IMPR)=63.846 E(VDW )=1813.749 E(ELEC)=-27115.760 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=61.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16912.089 E(kin)=3239.918 temperature=185.674 | | Etotal =-20152.007 grad(E)=22.627 E(BOND)=1839.707 E(ANGL)=1066.021 | | E(DIHE)=615.845 E(IMPR)=84.841 E(VDW )=1819.939 E(ELEC)=-26436.409 | | E(HARM)=786.254 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=67.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17932.656 E(kin)=3070.546 temperature=175.967 | | Etotal =-21003.202 grad(E)=20.152 E(BOND)=1493.853 E(ANGL)=908.966 | | E(DIHE)=606.916 E(IMPR)=75.615 E(VDW )=1838.628 E(ELEC)=-26677.888 | | E(HARM)=673.170 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=70.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=836.803 E(kin)=225.888 temperature=12.945 | | Etotal =709.090 grad(E)=1.769 E(BOND)=133.480 E(ANGL)=118.233 | | E(DIHE)=3.674 E(IMPR)=5.386 E(VDW )=46.659 E(ELEC)=299.541 | | E(HARM)=261.787 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17142.988 E(kin)=3526.977 temperature=202.125 | | Etotal =-20669.964 grad(E)=22.227 E(BOND)=1582.467 E(ANGL)=1050.459 | | E(DIHE)=629.970 E(IMPR)=80.845 E(VDW )=1907.563 E(ELEC)=-26731.451 | | E(HARM)=738.677 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=65.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16948.614 E(kin)=3537.513 temperature=202.728 | | Etotal =-20486.126 grad(E)=21.748 E(BOND)=1624.900 E(ANGL)=1017.038 | | E(DIHE)=620.282 E(IMPR)=83.479 E(VDW )=1850.954 E(ELEC)=-26530.197 | | E(HARM)=771.415 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=68.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.098 E(kin)=130.961 temperature=7.505 | | Etotal =187.210 grad(E)=1.083 E(BOND)=94.704 E(ANGL)=66.455 | | E(DIHE)=4.097 E(IMPR)=1.885 E(VDW )=25.913 E(ELEC)=126.358 | | E(HARM)=28.227 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17440.635 E(kin)=3304.030 temperature=189.348 | | Etotal =-20744.664 grad(E)=20.950 E(BOND)=1559.376 E(ANGL)=963.002 | | E(DIHE)=613.599 E(IMPR)=79.547 E(VDW )=1844.791 E(ELEC)=-26604.043 | | E(HARM)=722.293 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=69.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=774.066 E(kin)=297.662 temperature=17.058 | | Etotal =579.457 grad(E)=1.670 E(BOND)=132.990 E(ANGL)=110.079 | | E(DIHE)=7.734 E(IMPR)=5.634 E(VDW )=38.239 E(ELEC)=241.451 | | E(HARM)=192.556 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17039.703 E(kin)=3434.781 temperature=196.841 | | Etotal =-20474.485 grad(E)=21.825 E(BOND)=1563.391 E(ANGL)=1020.229 | | E(DIHE)=624.073 E(IMPR)=80.471 E(VDW )=1869.879 E(ELEC)=-26490.532 | | E(HARM)=780.909 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=70.038 | | 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)=-17115.828 E(kin)=3469.385 temperature=198.824 | | Etotal =-20585.213 grad(E)=21.457 E(BOND)=1602.153 E(ANGL)=994.683 | | E(DIHE)=625.970 E(IMPR)=80.135 E(VDW )=1865.470 E(ELEC)=-26607.601 | | E(HARM)=781.496 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=65.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.956 E(kin)=90.224 temperature=5.171 | | Etotal =102.900 grad(E)=0.852 E(BOND)=91.785 E(ANGL)=53.497 | | E(DIHE)=2.003 E(IMPR)=1.467 E(VDW )=21.002 E(ELEC)=55.731 | | E(HARM)=24.367 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17332.366 E(kin)=3359.148 temperature=192.507 | | Etotal =-20691.514 grad(E)=21.119 E(BOND)=1573.635 E(ANGL)=973.563 | | E(DIHE)=617.723 E(IMPR)=79.743 E(VDW )=1851.684 E(ELEC)=-26605.229 | | E(HARM)=742.027 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=68.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=650.869 E(kin)=260.495 temperature=14.929 | | Etotal =482.728 grad(E)=1.469 E(BOND)=122.497 E(ANGL)=96.205 | | E(DIHE)=8.673 E(IMPR)=4.686 E(VDW )=34.884 E(ELEC)=199.760 | | E(HARM)=160.297 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=5.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17217.693 E(kin)=3703.938 temperature=212.266 | | Etotal =-20921.631 grad(E)=19.867 E(BOND)=1459.543 E(ANGL)=882.430 | | E(DIHE)=611.984 E(IMPR)=76.735 E(VDW )=1885.678 E(ELEC)=-26646.991 | | E(HARM)=723.105 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=75.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17077.677 E(kin)=3525.812 temperature=202.058 | | Etotal =-20603.490 grad(E)=21.470 E(BOND)=1598.712 E(ANGL)=988.486 | | E(DIHE)=619.385 E(IMPR)=83.380 E(VDW )=1878.503 E(ELEC)=-26620.666 | | E(HARM)=767.669 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=73.618 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.905 E(kin)=80.655 temperature=4.622 | | Etotal =111.277 grad(E)=0.755 E(BOND)=83.023 E(ANGL)=43.760 | | E(DIHE)=2.878 E(IMPR)=4.621 E(VDW )=18.524 E(ELEC)=89.042 | | E(HARM)=15.519 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=6.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17268.694 E(kin)=3400.814 temperature=194.894 | | Etotal =-20669.508 grad(E)=21.207 E(BOND)=1579.904 E(ANGL)=977.293 | | E(DIHE)=618.138 E(IMPR)=80.652 E(VDW )=1858.389 E(ELEC)=-26609.088 | | E(HARM)=748.438 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=69.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=574.943 E(kin)=240.266 temperature=13.769 | | Etotal =423.460 grad(E)=1.336 E(BOND)=114.435 E(ANGL)=86.383 | | E(DIHE)=7.681 E(IMPR)=4.928 E(VDW )=33.665 E(ELEC)=178.759 | | E(HARM)=139.481 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=6.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26874 1.60612 36.47656 velocity [A/ps] : -0.01798 -0.01191 -0.01660 ang. mom. [amu A/ps] : -76339.36555 -68047.32076 97827.17546 kin. ener. [Kcal/mol] : 0.25904 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26874 1.60612 36.47656 velocity [A/ps] : -0.00892 0.00562 -0.04274 ang. mom. [amu A/ps] :-148488.63426 13029.60031 -30512.89093 kin. ener. [Kcal/mol] : 0.67778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26874 1.60612 36.47656 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)=-16411.089 E(kin)=5233.647 temperature=299.931 | | Etotal =-21644.736 grad(E)=19.367 E(BOND)=1459.543 E(ANGL)=882.430 | | E(DIHE)=611.984 E(IMPR)=76.735 E(VDW )=1885.678 E(ELEC)=-26646.991 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=75.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13155.163 E(kin)=4993.182 temperature=286.150 | | Etotal =-18148.346 grad(E)=27.472 E(BOND)=2326.191 E(ANGL)=1470.448 | | E(DIHE)=639.767 E(IMPR)=100.966 E(VDW )=1765.042 E(ELEC)=-25739.592 | | E(HARM)=1201.225 E(CDIH)=11.114 E(NCS )=0.000 E(NOE )=76.494 | | 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)=-14496.555 E(kin)=4698.241 temperature=269.248 | | Etotal =-19194.796 grad(E)=25.158 E(BOND)=1977.524 E(ANGL)=1299.337 | | E(DIHE)=628.408 E(IMPR)=90.951 E(VDW )=1907.358 E(ELEC)=-26186.668 | | E(HARM)=1006.829 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=71.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1071.296 E(kin)=265.846 temperature=15.235 | | Etotal =921.284 grad(E)=1.767 E(BOND)=148.182 E(ANGL)=144.938 | | E(DIHE)=8.206 E(IMPR)=10.429 E(VDW )=115.795 E(ELEC)=393.188 | | E(HARM)=397.582 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13424.146 E(kin)=5256.263 temperature=301.227 | | Etotal =-18680.409 grad(E)=27.384 E(BOND)=2100.757 E(ANGL)=1461.217 | | E(DIHE)=657.156 E(IMPR)=89.454 E(VDW )=2005.673 E(ELEC)=-26198.770 | | E(HARM)=1109.862 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=80.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13213.598 E(kin)=5287.832 temperature=303.036 | | Etotal =-18501.430 grad(E)=26.907 E(BOND)=2156.570 E(ANGL)=1443.388 | | E(DIHE)=651.920 E(IMPR)=98.871 E(VDW )=1876.826 E(ELEC)=-25948.115 | | E(HARM)=1137.716 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=72.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.411 E(kin)=120.416 temperature=6.901 | | Etotal =187.755 grad(E)=0.873 E(BOND)=113.992 E(ANGL)=74.480 | | E(DIHE)=5.214 E(IMPR)=7.380 E(VDW )=61.537 E(ELEC)=170.339 | | E(HARM)=21.062 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13855.077 E(kin)=4993.036 temperature=286.142 | | Etotal =-18848.113 grad(E)=26.033 E(BOND)=2067.047 E(ANGL)=1371.362 | | E(DIHE)=640.164 E(IMPR)=94.911 E(VDW )=1892.092 E(ELEC)=-26067.392 | | E(HARM)=1072.272 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=71.823 | | E(COUP)=0.000 E(CARB)=0.000 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)=996.655 E(kin)=359.849 temperature=20.622 | | Etotal =749.798 grad(E)=1.645 E(BOND)=159.657 E(ANGL)=135.885 | | E(DIHE)=13.619 E(IMPR)=9.864 E(VDW )=93.972 E(ELEC)=325.627 | | E(HARM)=289.033 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=6.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13307.216 E(kin)=5135.292 temperature=294.294 | | Etotal =-18442.508 grad(E)=27.186 E(BOND)=2148.513 E(ANGL)=1433.430 | | E(DIHE)=656.055 E(IMPR)=93.701 E(VDW )=1918.066 E(ELEC)=-25946.505 | | E(HARM)=1156.435 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=82.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13409.891 E(kin)=5210.642 temperature=298.612 | | Etotal =-18620.533 grad(E)=26.677 E(BOND)=2130.359 E(ANGL)=1398.361 | | E(DIHE)=653.033 E(IMPR)=89.946 E(VDW )=1906.788 E(ELEC)=-26031.168 | | E(HARM)=1144.582 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=78.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.917 E(kin)=98.392 temperature=5.639 | | Etotal =118.556 grad(E)=0.787 E(BOND)=95.818 E(ANGL)=54.069 | | E(DIHE)=5.243 E(IMPR)=4.374 E(VDW )=42.497 E(ELEC)=83.614 | | E(HARM)=30.943 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=4.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13706.681 E(kin)=5065.572 temperature=290.299 | | Etotal =-18772.253 grad(E)=26.247 E(BOND)=2088.151 E(ANGL)=1380.362 | | E(DIHE)=644.454 E(IMPR)=93.256 E(VDW )=1896.991 E(ELEC)=-26055.317 | | E(HARM)=1096.376 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=73.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=840.946 E(kin)=316.350 temperature=18.129 | | Etotal =625.294 grad(E)=1.450 E(BOND)=144.723 E(ANGL)=115.958 | | E(DIHE)=13.023 E(IMPR)=8.759 E(VDW )=80.852 E(ELEC)=270.759 | | E(HARM)=239.112 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=6.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13499.648 E(kin)=5543.926 temperature=317.712 | | Etotal =-19043.575 grad(E)=25.131 E(BOND)=1961.406 E(ANGL)=1314.014 | | E(DIHE)=634.485 E(IMPR)=94.222 E(VDW )=1903.476 E(ELEC)=-26081.609 | | E(HARM)=1061.447 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=59.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13355.989 E(kin)=5276.815 temperature=302.405 | | Etotal =-18632.803 grad(E)=26.693 E(BOND)=2126.116 E(ANGL)=1413.419 | | E(DIHE)=644.168 E(IMPR)=96.490 E(VDW )=1942.712 E(ELEC)=-26073.259 | | E(HARM)=1129.471 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=78.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.273 E(kin)=99.028 temperature=5.675 | | Etotal =125.950 grad(E)=0.643 E(BOND)=112.072 E(ANGL)=48.657 | | E(DIHE)=5.570 E(IMPR)=1.754 E(VDW )=18.802 E(ELEC)=84.272 | | E(HARM)=28.115 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=6.018 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13619.008 E(kin)=5118.382 temperature=293.325 | | Etotal =-18737.390 grad(E)=26.359 E(BOND)=2097.642 E(ANGL)=1388.626 | | E(DIHE)=644.382 E(IMPR)=94.065 E(VDW )=1908.421 E(ELEC)=-26059.803 | | E(HARM)=1104.649 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=74.980 | | E(COUP)=0.000 E(CARB)=0.000 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)=744.420 E(kin)=293.047 temperature=16.794 | | Etotal =548.504 grad(E)=1.311 E(BOND)=138.271 E(ANGL)=104.315 | | E(DIHE)=11.618 E(IMPR)=7.764 E(VDW )=73.370 E(ELEC)=238.367 | | E(HARM)=208.048 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 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] : 25.26514 1.60450 36.47723 velocity [A/ps] : -0.02469 -0.00975 0.00497 ang. mom. [amu A/ps] : -52860.12144 -88693.65066 5205.40776 kin. ener. [Kcal/mol] : 0.25510 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26514 1.60450 36.47723 velocity [A/ps] : -0.05473 -0.01252 0.02447 ang. mom. [amu A/ps] :-122178.37882 141129.17582 -21589.06533 kin. ener. [Kcal/mol] : 1.31206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26514 1.60450 36.47723 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)=-12940.848 E(kin)=7164.174 temperature=410.566 | | Etotal =-20105.022 grad(E)=24.619 E(BOND)=1961.406 E(ANGL)=1314.014 | | E(DIHE)=634.485 E(IMPR)=94.222 E(VDW )=1903.476 E(ELEC)=-26081.609 | | E(HARM)=0.000 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=59.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9343.786 E(kin)=6724.705 temperature=385.380 | | Etotal =-16068.491 grad(E)=32.233 E(BOND)=2855.725 E(ANGL)=1900.752 | | E(DIHE)=654.878 E(IMPR)=127.873 E(VDW )=1799.772 E(ELEC)=-25151.552 | | E(HARM)=1644.536 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=85.484 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10905.062 E(kin)=6383.625 temperature=365.834 | | Etotal =-17288.687 grad(E)=29.715 E(BOND)=2488.680 E(ANGL)=1712.954 | | E(DIHE)=644.345 E(IMPR)=109.497 E(VDW )=1884.475 E(ELEC)=-25571.150 | | E(HARM)=1352.707 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=77.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1226.153 E(kin)=299.874 temperature=17.185 | | Etotal =1103.692 grad(E)=1.611 E(BOND)=187.403 E(ANGL)=151.021 | | E(DIHE)=4.453 E(IMPR)=11.557 E(VDW )=112.905 E(ELEC)=363.720 | | E(HARM)=564.505 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9625.387 E(kin)=7028.382 temperature=402.784 | | Etotal =-16653.769 grad(E)=31.720 E(BOND)=2723.651 E(ANGL)=1888.217 | | E(DIHE)=658.760 E(IMPR)=104.224 E(VDW )=1966.246 E(ELEC)=-25591.099 | | E(HARM)=1498.947 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=88.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9393.963 E(kin)=7034.968 temperature=403.161 | | Etotal =-16428.931 grad(E)=31.465 E(BOND)=2700.600 E(ANGL)=1886.741 | | E(DIHE)=657.107 E(IMPR)=116.039 E(VDW )=1872.497 E(ELEC)=-25251.067 | | E(HARM)=1497.658 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=79.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.182 E(kin)=128.042 temperature=7.338 | | Etotal =198.995 grad(E)=0.739 E(BOND)=94.378 E(ANGL)=70.669 | | E(DIHE)=1.698 E(IMPR)=7.424 E(VDW )=57.119 E(ELEC)=175.503 | | E(HARM)=50.654 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10149.512 E(kin)=6709.296 temperature=384.497 | | Etotal =-16858.809 grad(E)=30.590 E(BOND)=2594.640 E(ANGL)=1799.847 | | E(DIHE)=650.726 E(IMPR)=112.768 E(VDW )=1878.486 E(ELEC)=-25411.109 | | E(HARM)=1425.182 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=78.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1153.657 E(kin)=399.025 temperature=22.867 | | Etotal =902.032 grad(E)=1.528 E(BOND)=182.321 E(ANGL)=146.462 | | E(DIHE)=7.216 E(IMPR)=10.249 E(VDW )=89.672 E(ELEC)=327.353 | | E(HARM)=407.270 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=5.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9563.720 E(kin)=6829.138 temperature=391.365 | | Etotal =-16392.857 grad(E)=31.806 E(BOND)=2727.016 E(ANGL)=1878.603 | | E(DIHE)=668.470 E(IMPR)=114.317 E(VDW )=1938.959 E(ELEC)=-25376.653 | | E(HARM)=1569.292 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=68.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9668.212 E(kin)=6963.592 temperature=399.071 | | Etotal =-16631.804 grad(E)=31.190 E(BOND)=2671.974 E(ANGL)=1822.773 | | E(DIHE)=665.477 E(IMPR)=105.363 E(VDW )=1915.525 E(ELEC)=-25393.056 | | E(HARM)=1488.083 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=78.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.376 E(kin)=109.675 temperature=6.285 | | Etotal =124.988 grad(E)=0.681 E(BOND)=100.394 E(ANGL)=59.641 | | E(DIHE)=3.695 E(IMPR)=6.479 E(VDW )=45.503 E(ELEC)=70.747 | | E(HARM)=33.477 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=6.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9989.079 E(kin)=6794.062 temperature=389.355 | | Etotal =-16783.141 grad(E)=30.790 E(BOND)=2620.418 E(ANGL)=1807.489 | | E(DIHE)=655.643 E(IMPR)=110.300 E(VDW )=1890.832 E(ELEC)=-25405.091 | | E(HARM)=1446.149 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=78.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=969.267 E(kin)=352.884 temperature=20.223 | | Etotal =747.730 grad(E)=1.339 E(BOND)=163.858 E(ANGL)=124.913 | | E(DIHE)=9.361 E(IMPR)=9.808 E(VDW )=79.723 E(ELEC)=270.520 | | E(HARM)=334.413 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=6.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9658.916 E(kin)=7281.486 temperature=417.289 | | Etotal =-16940.402 grad(E)=29.940 E(BOND)=2517.419 E(ANGL)=1709.035 | | E(DIHE)=656.133 E(IMPR)=110.117 E(VDW )=1870.272 E(ELEC)=-25324.480 | | E(HARM)=1427.169 E(CDIH)=15.683 E(NCS )=0.000 E(NOE )=78.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9599.305 E(kin)=7005.169 temperature=401.453 | | Etotal =-16604.474 grad(E)=31.242 E(BOND)=2675.754 E(ANGL)=1825.504 | | E(DIHE)=664.976 E(IMPR)=114.171 E(VDW )=1914.157 E(ELEC)=-25375.212 | | E(HARM)=1486.254 E(CDIH)=12.136 E(NCS )=0.000 E(NOE )=77.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.480 E(kin)=96.414 temperature=5.525 | | Etotal =105.920 grad(E)=0.693 E(BOND)=78.981 E(ANGL)=57.865 | | E(DIHE)=3.487 E(IMPR)=5.555 E(VDW )=19.482 E(ELEC)=46.668 | | E(HARM)=31.996 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=6.597 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9891.636 E(kin)=6846.839 temperature=392.380 | | Etotal =-16738.474 grad(E)=30.903 E(BOND)=2634.252 E(ANGL)=1811.993 | | E(DIHE)=657.976 E(IMPR)=111.268 E(VDW )=1896.663 E(ELEC)=-25397.621 | | E(HARM)=1456.175 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=78.465 | | E(COUP)=0.000 E(CARB)=0.000 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)=856.460 E(kin)=322.607 temperature=18.488 | | Etotal =654.305 grad(E)=1.226 E(BOND)=149.234 E(ANGL)=112.252 | | E(DIHE)=9.224 E(IMPR)=9.093 E(VDW )=70.453 E(ELEC)=235.791 | | E(HARM)=290.571 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26819 1.60551 36.47878 velocity [A/ps] : 0.00322 0.01508 0.00447 ang. mom. [amu A/ps] : 103734.33458-202166.88696 20849.64322 kin. ener. [Kcal/mol] : 0.09012 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26819 1.60551 36.47878 velocity [A/ps] : 0.02379 -0.03352 0.03361 ang. mom. [amu A/ps] : 184529.92930-174982.66376 -63090.15658 kin. ener. [Kcal/mol] : 0.98609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26819 1.60551 36.47878 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)=-9529.026 E(kin)=8838.545 temperature=506.521 | | Etotal =-18367.571 grad(E)=29.404 E(BOND)=2517.419 E(ANGL)=1709.035 | | E(DIHE)=656.133 E(IMPR)=110.117 E(VDW )=1870.272 E(ELEC)=-25324.480 | | E(HARM)=0.000 E(CDIH)=15.683 E(NCS )=0.000 E(NOE )=78.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5614.871 E(kin)=8359.842 temperature=479.087 | | Etotal =-13974.713 grad(E)=36.164 E(BOND)=3374.450 E(ANGL)=2327.642 | | E(DIHE)=670.493 E(IMPR)=124.728 E(VDW )=1652.378 E(ELEC)=-24292.298 | | E(HARM)=2060.652 E(CDIH)=19.057 E(NCS )=0.000 E(NOE )=88.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7335.961 E(kin)=8073.646 temperature=462.686 | | Etotal =-15409.607 grad(E)=33.580 E(BOND)=3012.633 E(ANGL)=2097.249 | | E(DIHE)=669.071 E(IMPR)=117.535 E(VDW )=1835.240 E(ELEC)=-24853.429 | | E(HARM)=1608.442 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=90.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1331.911 E(kin)=315.601 temperature=18.087 | | Etotal =1212.134 grad(E)=1.485 E(BOND)=206.530 E(ANGL)=150.139 | | E(DIHE)=4.532 E(IMPR)=9.067 E(VDW )=165.312 E(ELEC)=393.193 | | E(HARM)=680.098 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=8.369 | | 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 806751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5806.794 E(kin)=8759.602 temperature=501.997 | | Etotal =-14566.396 grad(E)=35.658 E(BOND)=3289.220 E(ANGL)=2279.364 | | E(DIHE)=674.901 E(IMPR)=125.782 E(VDW )=1866.774 E(ELEC)=-24716.435 | | E(HARM)=1817.771 E(CDIH)=16.668 E(NCS )=0.000 E(NOE )=79.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5579.492 E(kin)=8767.482 temperature=502.448 | | Etotal =-14346.974 grad(E)=35.347 E(BOND)=3266.939 E(ANGL)=2261.338 | | E(DIHE)=674.297 E(IMPR)=125.366 E(VDW )=1754.083 E(ELEC)=-24417.401 | | E(HARM)=1891.485 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=79.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.430 E(kin)=138.805 temperature=7.955 | | Etotal =194.477 grad(E)=0.671 E(BOND)=108.926 E(ANGL)=69.834 | | E(DIHE)=1.969 E(IMPR)=2.218 E(VDW )=51.711 E(ELEC)=115.871 | | E(HARM)=86.004 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=8.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6457.726 E(kin)=8420.564 temperature=482.567 | | Etotal =-14878.290 grad(E)=34.463 E(BOND)=3139.786 E(ANGL)=2179.294 | | E(DIHE)=671.684 E(IMPR)=121.451 E(VDW )=1794.661 E(ELEC)=-24635.415 | | E(HARM)=1749.963 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=84.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1290.068 E(kin)=424.014 temperature=24.299 | | Etotal =1017.763 grad(E)=1.452 E(BOND)=208.393 E(ANGL)=142.970 | | E(DIHE)=4.363 E(IMPR)=7.675 E(VDW )=129.026 E(ELEC)=362.689 | | E(HARM)=504.969 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5891.100 E(kin)=8655.914 temperature=496.054 | | Etotal =-14547.014 grad(E)=35.141 E(BOND)=3254.597 E(ANGL)=2284.751 | | E(DIHE)=676.777 E(IMPR)=121.031 E(VDW )=1893.497 E(ELEC)=-24727.510 | | E(HARM)=1844.549 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=88.639 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5861.252 E(kin)=8734.510 temperature=500.559 | | Etotal =-14595.762 grad(E)=35.058 E(BOND)=3231.523 E(ANGL)=2226.909 | | E(DIHE)=673.616 E(IMPR)=119.219 E(VDW )=1880.173 E(ELEC)=-24683.992 | | E(HARM)=1854.432 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=86.100 | | 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)=26.551 E(kin)=93.884 temperature=5.380 | | Etotal =93.586 grad(E)=0.591 E(BOND)=89.891 E(ANGL)=65.136 | | E(DIHE)=5.794 E(IMPR)=2.743 E(VDW )=17.195 E(ELEC)=85.972 | | E(HARM)=18.054 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=5.445 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6258.902 E(kin)=8525.213 temperature=488.564 | | Etotal =-14784.114 grad(E)=34.661 E(BOND)=3170.365 E(ANGL)=2195.165 | | E(DIHE)=672.328 E(IMPR)=120.707 E(VDW )=1823.165 E(ELEC)=-24651.607 | | E(HARM)=1784.786 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=85.350 | | 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 150 steps ----------------------- | E(kin)+E(total)=1090.328 E(kin)=380.393 temperature=21.800 | | Etotal =843.338 grad(E)=1.265 E(BOND)=183.072 E(ANGL)=124.680 | | E(DIHE)=4.971 E(IMPR)=6.548 E(VDW )=113.234 E(ELEC)=301.137 | | E(HARM)=415.367 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=8.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5886.773 E(kin)=9047.926 temperature=518.520 | | Etotal =-14934.699 grad(E)=33.841 E(BOND)=3050.344 E(ANGL)=2174.886 | | E(DIHE)=669.927 E(IMPR)=141.993 E(VDW )=1900.567 E(ELEC)=-24690.703 | | E(HARM)=1709.749 E(CDIH)=29.218 E(NCS )=0.000 E(NOE )=79.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5886.918 E(kin)=8732.556 temperature=500.447 | | Etotal =-14619.474 grad(E)=35.003 E(BOND)=3209.083 E(ANGL)=2256.381 | | E(DIHE)=673.113 E(IMPR)=132.082 E(VDW )=1922.744 E(ELEC)=-24738.757 | | E(HARM)=1826.875 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=82.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.171 E(kin)=91.174 temperature=5.225 | | Etotal =91.681 grad(E)=0.595 E(BOND)=103.677 E(ANGL)=67.803 | | E(DIHE)=4.659 E(IMPR)=7.407 E(VDW )=28.659 E(ELEC)=74.802 | | E(HARM)=43.721 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=5.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6165.906 E(kin)=8577.049 temperature=491.535 | | Etotal =-14742.954 grad(E)=34.747 E(BOND)=3180.045 E(ANGL)=2210.469 | | E(DIHE)=672.524 E(IMPR)=123.550 E(VDW )=1848.060 E(ELEC)=-24673.395 | | E(HARM)=1795.308 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=84.651 | | E(COUP)=0.000 E(CARB)=0.000 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)=957.926 E(kin)=344.476 temperature=19.741 | | Etotal =735.254 grad(E)=1.145 E(BOND)=167.645 E(ANGL)=116.236 | | E(DIHE)=4.907 E(IMPR)=8.375 E(VDW )=108.079 E(ELEC)=266.150 | | E(HARM)=360.842 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=8.267 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.00965 -0.00227 0.01858 ang. mom. [amu A/ps] : 259088.14921 119222.66122 25184.47900 kin. ener. [Kcal/mol] : 0.15513 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.07583 0.05995 0.04642 ang. mom. [amu A/ps] : 134683.67118 -76756.87908-295236.22350 kin. ener. [Kcal/mol] : 4.02231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 807019 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)=-6612.568 E(kin)=8692.027 temperature=498.124 | | Etotal =-15304.595 grad(E)=33.397 E(BOND)=3050.344 E(ANGL)=2174.886 | | E(DIHE)=2009.781 E(IMPR)=141.993 E(VDW )=1900.567 E(ELEC)=-24690.703 | | E(HARM)=0.000 E(CDIH)=29.218 E(NCS )=0.000 E(NOE )=79.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5469.872 E(kin)=8576.519 temperature=491.504 | | Etotal =-14046.392 grad(E)=34.835 E(BOND)=3145.560 E(ANGL)=2418.357 | | E(DIHE)=1828.415 E(IMPR)=157.240 E(VDW )=1565.076 E(ELEC)=-23265.937 | | E(HARM)=0.000 E(CDIH)=22.393 E(NCS )=0.000 E(NOE )=82.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6045.821 E(kin)=8580.492 temperature=491.732 | | Etotal =-14626.313 grad(E)=34.245 E(BOND)=3116.001 E(ANGL)=2302.166 | | E(DIHE)=1886.067 E(IMPR)=145.749 E(VDW )=1903.723 E(ELEC)=-24091.974 | | E(HARM)=0.000 E(CDIH)=20.967 E(NCS )=0.000 E(NOE )=90.989 | | 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)=354.409 E(kin)=103.437 temperature=5.928 | | Etotal =372.105 grad(E)=0.616 E(BOND)=101.852 E(ANGL)=81.475 | | E(DIHE)=50.138 E(IMPR)=8.616 E(VDW )=160.699 E(ELEC)=443.938 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=9.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4578.987 E(kin)=8643.055 temperature=495.317 | | Etotal =-13222.041 grad(E)=35.874 E(BOND)=3138.696 E(ANGL)=2627.006 | | E(DIHE)=1852.215 E(IMPR)=167.771 E(VDW )=810.918 E(ELEC)=-21926.890 | | E(HARM)=0.000 E(CDIH)=20.116 E(NCS )=0.000 E(NOE )=88.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4996.181 E(kin)=8621.354 temperature=494.074 | | Etotal =-13617.534 grad(E)=35.148 E(BOND)=3192.325 E(ANGL)=2501.605 | | E(DIHE)=1836.301 E(IMPR)=164.164 E(VDW )=1129.786 E(ELEC)=-22553.190 | | E(HARM)=0.000 E(CDIH)=19.806 E(NCS )=0.000 E(NOE )=91.669 | | 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 50 steps ----------------------- | E(kin)+E(total)=261.260 E(kin)=86.969 temperature=4.984 | | Etotal =269.247 grad(E)=0.560 E(BOND)=93.336 E(ANGL)=74.601 | | E(DIHE)=7.596 E(IMPR)=4.912 E(VDW )=192.545 E(ELEC)=377.217 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=13.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5521.001 E(kin)=8600.923 temperature=492.903 | | Etotal =-14121.924 grad(E)=34.696 E(BOND)=3154.163 E(ANGL)=2401.886 | | E(DIHE)=1861.184 E(IMPR)=154.957 E(VDW )=1516.754 E(ELEC)=-23322.582 | | E(HARM)=0.000 E(CDIH)=20.387 E(NCS )=0.000 E(NOE )=91.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=610.219 E(kin)=97.718 temperature=5.600 | | Etotal =599.905 grad(E)=0.742 E(BOND)=104.877 E(ANGL)=126.672 | | E(DIHE)=43.646 E(IMPR)=11.574 E(VDW )=425.668 E(ELEC)=872.726 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=11.799 | | 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 796402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4075.586 E(kin)=8703.736 temperature=498.795 | | Etotal =-12779.322 grad(E)=36.449 E(BOND)=3231.394 E(ANGL)=2769.376 | | E(DIHE)=1874.654 E(IMPR)=191.610 E(VDW )=604.048 E(ELEC)=-21569.351 | | E(HARM)=0.000 E(CDIH)=24.011 E(NCS )=0.000 E(NOE )=94.937 | | 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)=-4270.158 E(kin)=8665.977 temperature=496.631 | | Etotal =-12936.135 grad(E)=35.842 E(BOND)=3264.690 E(ANGL)=2647.593 | | E(DIHE)=1876.665 E(IMPR)=180.759 E(VDW )=735.764 E(ELEC)=-21756.681 | | E(HARM)=0.000 E(CDIH)=20.411 E(NCS )=0.000 E(NOE )=94.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.767 E(kin)=104.946 temperature=6.014 | | Etotal =140.019 grad(E)=0.555 E(BOND)=94.824 E(ANGL)=65.920 | | E(DIHE)=16.273 E(IMPR)=5.057 E(VDW )=71.210 E(ELEC)=129.761 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5104.053 E(kin)=8622.608 temperature=494.146 | | Etotal =-13726.661 grad(E)=35.078 E(BOND)=3191.005 E(ANGL)=2483.788 | | E(DIHE)=1866.344 E(IMPR)=163.557 E(VDW )=1256.424 E(ELEC)=-22800.615 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=92.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=775.652 E(kin)=104.774 temperature=6.004 | | Etotal =747.613 grad(E)=0.872 E(BOND)=114.213 E(ANGL)=159.880 | | E(DIHE)=37.570 E(IMPR)=15.677 E(VDW )=507.966 E(ELEC)=1028.727 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=10.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4052.933 E(kin)=8721.547 temperature=499.816 | | Etotal =-12774.480 grad(E)=36.101 E(BOND)=3275.534 E(ANGL)=2622.056 | | E(DIHE)=1862.410 E(IMPR)=177.709 E(VDW )=593.577 E(ELEC)=-21440.002 | | E(HARM)=0.000 E(CDIH)=29.862 E(NCS )=0.000 E(NOE )=104.374 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4065.795 E(kin)=8723.328 temperature=499.918 | | Etotal =-12789.123 grad(E)=36.008 E(BOND)=3273.788 E(ANGL)=2654.628 | | E(DIHE)=1860.350 E(IMPR)=182.685 E(VDW )=583.082 E(ELEC)=-21460.475 | | E(HARM)=0.000 E(CDIH)=22.547 E(NCS )=0.000 E(NOE )=94.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.885 E(kin)=79.408 temperature=4.551 | | Etotal =80.698 grad(E)=0.412 E(BOND)=78.711 E(ANGL)=57.239 | | E(DIHE)=9.257 E(IMPR)=7.194 E(VDW )=43.426 E(ELEC)=80.695 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=8.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4844.489 E(kin)=8647.788 temperature=495.589 | | Etotal =-13492.276 grad(E)=35.311 E(BOND)=3211.701 E(ANGL)=2526.498 | | E(DIHE)=1864.846 E(IMPR)=168.339 E(VDW )=1088.088 E(ELEC)=-22465.580 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=92.898 | | 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 200 steps ----------------------- | E(kin)+E(total)=808.411 E(kin)=108.221 temperature=6.202 | | Etotal =765.264 grad(E)=0.880 E(BOND)=112.327 E(ANGL)=159.570 | | E(DIHE)=32.966 E(IMPR)=16.306 E(VDW )=528.208 E(ELEC)=1063.994 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4151.108 E(kin)=8764.123 temperature=502.256 | | Etotal =-12915.230 grad(E)=35.444 E(BOND)=3329.021 E(ANGL)=2569.995 | | E(DIHE)=1857.420 E(IMPR)=179.710 E(VDW )=657.908 E(ELEC)=-21628.616 | | E(HARM)=0.000 E(CDIH)=17.289 E(NCS )=0.000 E(NOE )=102.042 | | 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)=-4083.909 E(kin)=8735.729 temperature=500.628 | | Etotal =-12819.638 grad(E)=35.966 E(BOND)=3279.997 E(ANGL)=2613.954 | | E(DIHE)=1877.493 E(IMPR)=176.108 E(VDW )=667.899 E(ELEC)=-21553.861 | | E(HARM)=0.000 E(CDIH)=19.743 E(NCS )=0.000 E(NOE )=99.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.380 E(kin)=74.486 temperature=4.269 | | Etotal =79.872 grad(E)=0.448 E(BOND)=77.448 E(ANGL)=58.196 | | E(DIHE)=7.700 E(IMPR)=5.294 E(VDW )=51.968 E(ELEC)=88.011 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=12.348 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4692.373 E(kin)=8665.376 temperature=496.597 | | Etotal =-13357.749 grad(E)=35.442 E(BOND)=3225.360 E(ANGL)=2543.989 | | E(DIHE)=1867.375 E(IMPR)=169.893 E(VDW )=1004.051 E(ELEC)=-22283.236 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=94.124 | | 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 250 steps ----------------------- | E(kin)+E(total)=784.525 E(kin)=108.242 temperature=6.203 | | Etotal =736.322 grad(E)=0.854 E(BOND)=109.726 E(ANGL)=149.236 | | E(DIHE)=30.114 E(IMPR)=15.098 E(VDW )=501.989 E(ELEC)=1019.908 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=10.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4062.938 E(kin)=8727.848 temperature=500.177 | | Etotal =-12790.786 grad(E)=35.578 E(BOND)=3372.765 E(ANGL)=2585.816 | | E(DIHE)=1850.198 E(IMPR)=185.486 E(VDW )=615.464 E(ELEC)=-21520.586 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=104.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4080.441 E(kin)=8713.652 temperature=499.363 | | Etotal =-12794.093 grad(E)=35.944 E(BOND)=3262.583 E(ANGL)=2653.792 | | E(DIHE)=1848.758 E(IMPR)=186.980 E(VDW )=641.570 E(ELEC)=-21506.801 | | E(HARM)=0.000 E(CDIH)=19.570 E(NCS )=0.000 E(NOE )=99.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.739 E(kin)=61.272 temperature=3.511 | | Etotal =68.543 grad(E)=0.354 E(BOND)=71.967 E(ANGL)=50.180 | | E(DIHE)=12.553 E(IMPR)=6.622 E(VDW )=36.547 E(ELEC)=77.043 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=8.888 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4590.384 E(kin)=8673.422 temperature=497.058 | | Etotal =-13263.806 grad(E)=35.526 E(BOND)=3231.564 E(ANGL)=2562.290 | | E(DIHE)=1864.272 E(IMPR)=172.741 E(VDW )=943.637 E(ELEC)=-22153.831 | | E(HARM)=0.000 E(CDIH)=20.507 E(NCS )=0.000 E(NOE )=95.013 | | 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 300 steps ----------------------- | E(kin)+E(total)=751.797 E(kin)=103.504 temperature=5.932 | | Etotal =704.782 grad(E)=0.814 E(BOND)=105.303 E(ANGL)=143.714 | | E(DIHE)=28.812 E(IMPR)=15.421 E(VDW )=477.981 E(ELEC)=975.481 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=10.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3846.061 E(kin)=8572.635 temperature=491.282 | | Etotal =-12418.697 grad(E)=36.105 E(BOND)=3350.813 E(ANGL)=2640.732 | | E(DIHE)=1848.068 E(IMPR)=193.768 E(VDW )=578.354 E(ELEC)=-21163.250 | | E(HARM)=0.000 E(CDIH)=23.501 E(NCS )=0.000 E(NOE )=109.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3966.995 E(kin)=8694.136 temperature=498.245 | | Etotal =-12661.131 grad(E)=36.014 E(BOND)=3274.181 E(ANGL)=2658.948 | | E(DIHE)=1840.437 E(IMPR)=182.814 E(VDW )=636.369 E(ELEC)=-21376.196 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=103.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.815 E(kin)=51.924 temperature=2.976 | | Etotal =81.048 grad(E)=0.312 E(BOND)=53.243 E(ANGL)=39.183 | | E(DIHE)=8.251 E(IMPR)=5.892 E(VDW )=34.684 E(ELEC)=99.224 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=13.042 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4501.329 E(kin)=8676.381 temperature=497.227 | | Etotal =-13177.710 grad(E)=35.595 E(BOND)=3237.652 E(ANGL)=2576.098 | | E(DIHE)=1860.867 E(IMPR)=174.180 E(VDW )=899.742 E(ELEC)=-22042.740 | | E(HARM)=0.000 E(CDIH)=20.328 E(NCS )=0.000 E(NOE )=96.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=729.608 E(kin)=98.083 temperature=5.621 | | Etotal =686.420 grad(E)=0.782 E(BOND)=100.658 E(ANGL)=138.081 | | E(DIHE)=28.122 E(IMPR)=14.874 E(VDW )=455.588 E(ELEC)=943.969 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=11.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3764.390 E(kin)=8744.230 temperature=501.116 | | Etotal =-12508.619 grad(E)=35.876 E(BOND)=3360.851 E(ANGL)=2611.403 | | E(DIHE)=1834.127 E(IMPR)=199.787 E(VDW )=685.325 E(ELEC)=-21327.868 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=105.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3775.688 E(kin)=8719.387 temperature=499.692 | | Etotal =-12495.075 grad(E)=36.175 E(BOND)=3293.896 E(ANGL)=2643.123 | | E(DIHE)=1852.449 E(IMPR)=194.744 E(VDW )=564.646 E(ELEC)=-21161.746 | | E(HARM)=0.000 E(CDIH)=21.498 E(NCS )=0.000 E(NOE )=96.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.788 E(kin)=42.081 temperature=2.412 | | Etotal =41.037 grad(E)=0.175 E(BOND)=57.731 E(ANGL)=38.165 | | E(DIHE)=8.917 E(IMPR)=3.309 E(VDW )=44.118 E(ELEC)=63.185 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4410.623 E(kin)=8681.757 temperature=497.535 | | Etotal =-13092.380 grad(E)=35.668 E(BOND)=3244.683 E(ANGL)=2584.476 | | E(DIHE)=1859.815 E(IMPR)=176.750 E(VDW )=857.855 E(ELEC)=-21932.616 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=96.183 | | 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 400 steps ----------------------- | E(kin)+E(total)=723.480 E(kin)=94.029 temperature=5.389 | | Etotal =680.774 grad(E)=0.759 E(BOND)=98.123 E(ANGL)=131.744 | | E(DIHE)=26.640 E(IMPR)=15.530 E(VDW )=440.614 E(ELEC)=930.099 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=10.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3886.083 E(kin)=8787.919 temperature=503.619 | | Etotal =-12674.002 grad(E)=35.765 E(BOND)=3374.077 E(ANGL)=2604.477 | | E(DIHE)=1817.763 E(IMPR)=186.234 E(VDW )=648.059 E(ELEC)=-21418.374 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=92.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3761.993 E(kin)=8741.084 temperature=500.935 | | Etotal =-12503.078 grad(E)=36.207 E(BOND)=3300.176 E(ANGL)=2658.428 | | E(DIHE)=1838.029 E(IMPR)=188.063 E(VDW )=673.392 E(ELEC)=-21285.021 | | E(HARM)=0.000 E(CDIH)=23.123 E(NCS )=0.000 E(NOE )=100.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.553 E(kin)=56.419 temperature=3.233 | | Etotal =81.435 grad(E)=0.353 E(BOND)=63.937 E(ANGL)=44.885 | | E(DIHE)=10.328 E(IMPR)=8.289 E(VDW )=20.201 E(ELEC)=54.228 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=5.188 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4338.553 E(kin)=8688.349 temperature=497.913 | | Etotal =-13026.902 grad(E)=35.728 E(BOND)=3250.848 E(ANGL)=2592.693 | | E(DIHE)=1857.394 E(IMPR)=178.007 E(VDW )=837.359 E(ELEC)=-21860.661 | | E(HARM)=0.000 E(CDIH)=20.768 E(NCS )=0.000 E(NOE )=96.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=712.040 E(kin)=92.522 temperature=5.302 | | Etotal =668.577 grad(E)=0.745 E(BOND)=96.523 E(ANGL)=127.248 | | E(DIHE)=26.259 E(IMPR)=15.319 E(VDW )=419.494 E(ELEC)=900.395 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=10.603 | | 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 753894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3810.736 E(kin)=8663.970 temperature=496.516 | | Etotal =-12474.705 grad(E)=36.356 E(BOND)=3371.480 E(ANGL)=2702.137 | | E(DIHE)=1842.771 E(IMPR)=184.085 E(VDW )=552.478 E(ELEC)=-21250.525 | | E(HARM)=0.000 E(CDIH)=23.967 E(NCS )=0.000 E(NOE )=98.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3833.859 E(kin)=8713.688 temperature=499.365 | | Etotal =-12547.547 grad(E)=36.161 E(BOND)=3276.153 E(ANGL)=2662.548 | | E(DIHE)=1832.390 E(IMPR)=185.164 E(VDW )=584.250 E(ELEC)=-21199.787 | | E(HARM)=0.000 E(CDIH)=24.156 E(NCS )=0.000 E(NOE )=87.579 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.585 E(kin)=70.238 temperature=4.025 | | Etotal =77.539 grad(E)=0.460 E(BOND)=65.587 E(ANGL)=59.461 | | E(DIHE)=12.423 E(IMPR)=5.760 E(VDW )=35.070 E(ELEC)=60.363 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=11.461 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4288.084 E(kin)=8690.883 temperature=498.058 | | Etotal =-12978.967 grad(E)=35.771 E(BOND)=3253.379 E(ANGL)=2599.679 | | E(DIHE)=1854.894 E(IMPR)=178.723 E(VDW )=812.048 E(ELEC)=-21794.573 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=95.777 | | 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 500 steps ----------------------- | E(kin)+E(total)=692.358 E(kin)=90.860 temperature=5.207 | | Etotal =650.828 grad(E)=0.733 E(BOND)=94.196 E(ANGL)=123.958 | | E(DIHE)=26.311 E(IMPR)=14.803 E(VDW )=405.298 E(ELEC)=877.104 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=11.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3648.329 E(kin)=8611.216 temperature=493.493 | | Etotal =-12259.545 grad(E)=36.857 E(BOND)=3372.373 E(ANGL)=2716.389 | | E(DIHE)=1844.377 E(IMPR)=182.732 E(VDW )=567.225 E(ELEC)=-21064.072 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=103.549 | | 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)=-3744.170 E(kin)=8706.132 temperature=498.932 | | Etotal =-12450.302 grad(E)=36.253 E(BOND)=3281.885 E(ANGL)=2645.095 | | E(DIHE)=1844.652 E(IMPR)=186.939 E(VDW )=543.641 E(ELEC)=-21077.684 | | E(HARM)=0.000 E(CDIH)=23.559 E(NCS )=0.000 E(NOE )=101.611 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.386 E(kin)=67.777 temperature=3.884 | | Etotal =90.421 grad(E)=0.424 E(BOND)=64.575 E(ANGL)=58.270 | | E(DIHE)=7.226 E(IMPR)=6.803 E(VDW )=24.032 E(ELEC)=59.936 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=5.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4238.637 E(kin)=8692.269 temperature=498.138 | | Etotal =-12930.906 grad(E)=35.815 E(BOND)=3255.970 E(ANGL)=2603.807 | | E(DIHE)=1853.963 E(IMPR)=179.470 E(VDW )=787.647 E(ELEC)=-21729.401 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=96.308 | | 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 550 steps ----------------------- | E(kin)+E(total)=678.580 E(kin)=89.117 temperature=5.107 | | Etotal =639.462 grad(E)=0.724 E(BOND)=92.263 E(ANGL)=120.199 | | E(DIHE)=25.353 E(IMPR)=14.457 E(VDW )=394.131 E(ELEC)=861.495 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=10.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3594.934 E(kin)=8769.951 temperature=502.590 | | Etotal =-12364.885 grad(E)=36.899 E(BOND)=3273.587 E(ANGL)=2733.656 | | E(DIHE)=1865.077 E(IMPR)=202.135 E(VDW )=620.688 E(ELEC)=-21171.698 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=90.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3612.269 E(kin)=8722.909 temperature=499.894 | | Etotal =-12335.178 grad(E)=36.329 E(BOND)=3296.524 E(ANGL)=2642.535 | | E(DIHE)=1852.316 E(IMPR)=188.100 E(VDW )=603.463 E(ELEC)=-21034.775 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=95.757 | | 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)=20.032 E(kin)=59.896 temperature=3.433 | | Etotal =63.864 grad(E)=0.433 E(BOND)=67.746 E(ANGL)=47.983 | | E(DIHE)=14.027 E(IMPR)=9.521 E(VDW )=21.864 E(ELEC)=68.589 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=7.981 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4186.440 E(kin)=8694.822 temperature=498.284 | | Etotal =-12881.262 grad(E)=35.858 E(BOND)=3259.350 E(ANGL)=2607.035 | | E(DIHE)=1853.826 E(IMPR)=180.189 E(VDW )=772.299 E(ELEC)=-21671.516 | | E(HARM)=0.000 E(CDIH)=21.294 E(NCS )=0.000 E(NOE )=96.262 | | E(COUP)=0.000 E(CARB)=0.000 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)=672.385 E(kin)=87.468 temperature=5.013 | | Etotal =634.259 grad(E)=0.718 E(BOND)=91.166 E(ANGL)=116.406 | | E(DIHE)=24.613 E(IMPR)=14.312 E(VDW )=380.822 E(ELEC)=847.099 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3623.707 E(kin)=8717.363 temperature=499.576 | | Etotal =-12341.070 grad(E)=36.406 E(BOND)=3283.026 E(ANGL)=2570.019 | | E(DIHE)=1817.864 E(IMPR)=175.980 E(VDW )=631.136 E(ELEC)=-20957.396 | | E(HARM)=0.000 E(CDIH)=21.699 E(NCS )=0.000 E(NOE )=116.601 | | 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)=-3659.922 E(kin)=8725.470 temperature=500.041 | | Etotal =-12385.392 grad(E)=36.239 E(BOND)=3291.880 E(ANGL)=2629.465 | | E(DIHE)=1827.160 E(IMPR)=187.254 E(VDW )=639.683 E(ELEC)=-21087.661 | | E(HARM)=0.000 E(CDIH)=24.474 E(NCS )=0.000 E(NOE )=102.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.474 E(kin)=61.240 temperature=3.510 | | Etotal =62.265 grad(E)=0.332 E(BOND)=61.820 E(ANGL)=42.759 | | E(DIHE)=10.367 E(IMPR)=8.045 E(VDW )=22.239 E(ELEC)=48.639 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=8.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4145.939 E(kin)=8697.180 temperature=498.419 | | Etotal =-12843.118 grad(E)=35.887 E(BOND)=3261.852 E(ANGL)=2608.760 | | E(DIHE)=1851.774 E(IMPR)=180.733 E(VDW )=762.097 E(ELEC)=-21626.604 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=96.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=661.091 E(kin)=86.124 temperature=4.936 | | Etotal =623.777 grad(E)=0.704 E(BOND)=89.671 E(ANGL)=112.625 | | E(DIHE)=24.859 E(IMPR)=14.057 E(VDW )=367.637 E(ELEC)=828.713 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=10.552 | | 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 749006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3671.285 E(kin)=8855.050 temperature=507.467 | | Etotal =-12526.335 grad(E)=35.998 E(BOND)=3182.508 E(ANGL)=2593.465 | | E(DIHE)=1838.268 E(IMPR)=179.966 E(VDW )=574.008 E(ELEC)=-21011.048 | | E(HARM)=0.000 E(CDIH)=17.910 E(NCS )=0.000 E(NOE )=98.588 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3617.153 E(kin)=8733.825 temperature=500.519 | | Etotal =-12350.978 grad(E)=36.240 E(BOND)=3278.137 E(ANGL)=2651.758 | | E(DIHE)=1824.571 E(IMPR)=185.900 E(VDW )=574.321 E(ELEC)=-20993.676 | | E(HARM)=0.000 E(CDIH)=22.522 E(NCS )=0.000 E(NOE )=105.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.162 E(kin)=57.844 temperature=3.315 | | Etotal =61.135 grad(E)=0.137 E(BOND)=54.074 E(ANGL)=58.260 | | E(DIHE)=5.650 E(IMPR)=8.711 E(VDW )=35.979 E(ELEC)=42.768 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=12.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4108.168 E(kin)=8699.797 temperature=498.569 | | Etotal =-12807.966 grad(E)=35.912 E(BOND)=3263.015 E(ANGL)=2611.831 | | E(DIHE)=1849.831 E(IMPR)=181.102 E(VDW )=748.685 E(ELEC)=-21581.395 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=97.356 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=651.459 E(kin)=84.944 temperature=4.868 | | Etotal =614.521 grad(E)=0.685 E(BOND)=87.710 E(ANGL)=110.197 | | E(DIHE)=25.004 E(IMPR)=13.808 E(VDW )=357.678 E(ELEC)=815.114 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=10.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3688.771 E(kin)=8605.596 temperature=493.171 | | Etotal =-12294.366 grad(E)=36.629 E(BOND)=3273.813 E(ANGL)=2754.839 | | E(DIHE)=1812.176 E(IMPR)=183.759 E(VDW )=537.890 E(ELEC)=-20973.185 | | E(HARM)=0.000 E(CDIH)=31.282 E(NCS )=0.000 E(NOE )=85.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.740 E(kin)=8722.878 temperature=499.892 | | Etotal =-12408.618 grad(E)=36.174 E(BOND)=3267.306 E(ANGL)=2657.978 | | E(DIHE)=1838.866 E(IMPR)=182.399 E(VDW )=574.233 E(ELEC)=-21045.271 | | E(HARM)=0.000 E(CDIH)=21.205 E(NCS )=0.000 E(NOE )=94.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.427 E(kin)=47.614 temperature=2.729 | | Etotal =49.276 grad(E)=0.264 E(BOND)=55.190 E(ANGL)=35.758 | | E(DIHE)=11.251 E(IMPR)=8.147 E(VDW )=24.765 E(ELEC)=41.751 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=7.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4080.006 E(kin)=8701.336 temperature=498.657 | | Etotal =-12781.342 grad(E)=35.930 E(BOND)=3263.301 E(ANGL)=2614.908 | | E(DIHE)=1849.100 E(IMPR)=181.188 E(VDW )=737.055 E(ELEC)=-21545.653 | | E(HARM)=0.000 E(CDIH)=21.582 E(NCS )=0.000 E(NOE )=97.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=638.143 E(kin)=83.179 temperature=4.767 | | Etotal =602.118 grad(E)=0.669 E(BOND)=85.933 E(ANGL)=107.478 | | E(DIHE)=24.483 E(IMPR)=13.509 E(VDW )=348.338 E(ELEC)=798.823 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=10.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3632.971 E(kin)=8655.250 temperature=496.016 | | Etotal =-12288.221 grad(E)=36.329 E(BOND)=3266.022 E(ANGL)=2698.910 | | E(DIHE)=1843.007 E(IMPR)=163.813 E(VDW )=533.449 E(ELEC)=-20917.497 | | E(HARM)=0.000 E(CDIH)=28.930 E(NCS )=0.000 E(NOE )=95.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.531 E(kin)=8717.794 temperature=499.601 | | Etotal =-12322.325 grad(E)=36.209 E(BOND)=3284.806 E(ANGL)=2668.445 | | E(DIHE)=1824.315 E(IMPR)=182.282 E(VDW )=586.233 E(ELEC)=-20988.177 | | E(HARM)=0.000 E(CDIH)=22.060 E(NCS )=0.000 E(NOE )=97.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.775 E(kin)=58.132 temperature=3.331 | | Etotal =58.575 grad(E)=0.238 E(BOND)=54.723 E(ANGL)=51.272 | | E(DIHE)=8.327 E(IMPR)=11.238 E(VDW )=55.343 E(ELEC)=67.213 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=7.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4050.289 E(kin)=8702.365 temperature=498.716 | | Etotal =-12752.654 grad(E)=35.947 E(BOND)=3264.645 E(ANGL)=2618.254 | | E(DIHE)=1847.551 E(IMPR)=181.256 E(VDW )=727.628 E(ELEC)=-21510.811 | | E(HARM)=0.000 E(CDIH)=21.612 E(NCS )=0.000 E(NOE )=97.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=628.575 E(kin)=81.936 temperature=4.696 | | Etotal =593.672 grad(E)=0.654 E(BOND)=84.482 E(ANGL)=105.650 | | E(DIHE)=24.542 E(IMPR)=13.381 E(VDW )=339.529 E(ELEC)=785.320 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=10.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3510.242 E(kin)=8704.940 temperature=498.864 | | Etotal =-12215.181 grad(E)=35.983 E(BOND)=3256.251 E(ANGL)=2762.442 | | E(DIHE)=1840.432 E(IMPR)=198.134 E(VDW )=499.425 E(ELEC)=-20881.949 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=97.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3562.935 E(kin)=8709.160 temperature=499.106 | | Etotal =-12272.095 grad(E)=36.265 E(BOND)=3277.615 E(ANGL)=2680.237 | | E(DIHE)=1842.855 E(IMPR)=186.482 E(VDW )=521.890 E(ELEC)=-20899.699 | | E(HARM)=0.000 E(CDIH)=21.925 E(NCS )=0.000 E(NOE )=96.600 | | 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)=34.401 E(kin)=52.957 temperature=3.035 | | Etotal =63.106 grad(E)=0.331 E(BOND)=51.905 E(ANGL)=46.295 | | E(DIHE)=12.328 E(IMPR)=11.698 E(VDW )=24.374 E(ELEC)=53.066 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4021.621 E(kin)=8702.764 temperature=498.739 | | Etotal =-12724.386 grad(E)=35.966 E(BOND)=3265.408 E(ANGL)=2621.900 | | E(DIHE)=1847.275 E(IMPR)=181.564 E(VDW )=715.526 E(ELEC)=-21474.863 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=97.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=620.551 E(kin)=80.536 temperature=4.615 | | Etotal =587.140 grad(E)=0.643 E(BOND)=82.976 E(ANGL)=104.135 | | E(DIHE)=24.021 E(IMPR)=13.344 E(VDW )=332.982 E(ELEC)=775.430 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3650.627 E(kin)=8757.082 temperature=501.852 | | Etotal =-12407.709 grad(E)=35.879 E(BOND)=3157.713 E(ANGL)=2671.902 | | E(DIHE)=1810.112 E(IMPR)=174.163 E(VDW )=644.513 E(ELEC)=-20991.459 | | E(HARM)=0.000 E(CDIH)=15.913 E(NCS )=0.000 E(NOE )=109.434 | | 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)=-3594.019 E(kin)=8744.372 temperature=501.124 | | Etotal =-12338.391 grad(E)=36.215 E(BOND)=3279.312 E(ANGL)=2662.080 | | E(DIHE)=1826.565 E(IMPR)=193.132 E(VDW )=546.194 E(ELEC)=-20967.425 | | E(HARM)=0.000 E(CDIH)=17.555 E(NCS )=0.000 E(NOE )=104.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.195 E(kin)=52.051 temperature=2.983 | | Etotal =89.344 grad(E)=0.210 E(BOND)=60.465 E(ANGL)=42.138 | | E(DIHE)=15.796 E(IMPR)=7.605 E(VDW )=29.991 E(ELEC)=77.730 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=3.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3997.866 E(kin)=8705.076 temperature=498.872 | | Etotal =-12702.941 grad(E)=35.980 E(BOND)=3266.181 E(ANGL)=2624.132 | | E(DIHE)=1846.124 E(IMPR)=182.207 E(VDW )=706.119 E(ELEC)=-21446.672 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=97.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=611.277 E(kin)=79.794 temperature=4.573 | | Etotal =577.791 grad(E)=0.630 E(BOND)=81.950 E(ANGL)=102.103 | | E(DIHE)=24.111 E(IMPR)=13.357 E(VDW )=325.994 E(ELEC)=762.714 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=10.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3635.770 E(kin)=8698.582 temperature=498.500 | | Etotal =-12334.352 grad(E)=36.290 E(BOND)=3210.427 E(ANGL)=2703.555 | | E(DIHE)=1824.817 E(IMPR)=184.488 E(VDW )=633.396 E(ELEC)=-20990.865 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=87.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.746 E(kin)=8722.283 temperature=499.858 | | Etotal =-12334.029 grad(E)=36.242 E(BOND)=3275.411 E(ANGL)=2632.252 | | E(DIHE)=1819.211 E(IMPR)=188.644 E(VDW )=669.671 E(ELEC)=-21038.748 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=98.490 | | 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)=27.914 E(kin)=52.093 temperature=2.985 | | Etotal =56.988 grad(E)=0.315 E(BOND)=55.890 E(ANGL)=52.233 | | E(DIHE)=7.505 E(IMPR)=7.904 E(VDW )=41.242 E(ELEC)=51.407 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=8.207 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3977.543 E(kin)=8705.982 temperature=498.924 | | Etotal =-12683.525 grad(E)=35.993 E(BOND)=3266.667 E(ANGL)=2624.560 | | E(DIHE)=1844.708 E(IMPR)=182.545 E(VDW )=704.200 E(ELEC)=-21425.203 | | E(HARM)=0.000 E(CDIH)=21.385 E(NCS )=0.000 E(NOE )=97.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=601.222 E(kin)=78.674 temperature=4.509 | | Etotal =568.533 grad(E)=0.620 E(BOND)=80.815 E(ANGL)=100.116 | | E(DIHE)=24.286 E(IMPR)=13.205 E(VDW )=317.544 E(ELEC)=748.031 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=10.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3652.927 E(kin)=8691.557 temperature=498.097 | | Etotal =-12344.484 grad(E)=36.108 E(BOND)=3184.358 E(ANGL)=2586.099 | | E(DIHE)=1827.414 E(IMPR)=190.732 E(VDW )=662.117 E(ELEC)=-20920.421 | | E(HARM)=0.000 E(CDIH)=24.838 E(NCS )=0.000 E(NOE )=100.380 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3626.122 E(kin)=8726.779 temperature=500.116 | | Etotal =-12352.901 grad(E)=36.149 E(BOND)=3258.285 E(ANGL)=2656.872 | | E(DIHE)=1838.576 E(IMPR)=196.515 E(VDW )=691.259 E(ELEC)=-21113.082 | | E(HARM)=0.000 E(CDIH)=21.783 E(NCS )=0.000 E(NOE )=96.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.751 E(kin)=48.843 temperature=2.799 | | Etotal =53.175 grad(E)=0.284 E(BOND)=55.626 E(ANGL)=50.407 | | E(DIHE)=8.977 E(IMPR)=4.699 E(VDW )=20.814 E(ELEC)=56.140 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=11.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3959.972 E(kin)=8707.021 temperature=498.983 | | Etotal =-12666.994 grad(E)=36.001 E(BOND)=3266.248 E(ANGL)=2626.175 | | E(DIHE)=1844.401 E(IMPR)=183.244 E(VDW )=703.553 E(ELEC)=-21409.596 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=97.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=591.007 E(kin)=77.588 temperature=4.446 | | Etotal =558.929 grad(E)=0.609 E(BOND)=79.765 E(ANGL)=98.482 | | E(DIHE)=23.794 E(IMPR)=13.268 E(VDW )=309.552 E(ELEC)=732.365 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.197 | | 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 756629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3526.356 E(kin)=8664.710 temperature=496.559 | | Etotal =-12191.067 grad(E)=36.506 E(BOND)=3315.600 E(ANGL)=2680.800 | | E(DIHE)=1805.082 E(IMPR)=205.363 E(VDW )=610.041 E(ELEC)=-20944.500 | | E(HARM)=0.000 E(CDIH)=19.250 E(NCS )=0.000 E(NOE )=117.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.932 E(kin)=8710.041 temperature=499.156 | | Etotal =-12268.974 grad(E)=36.233 E(BOND)=3278.503 E(ANGL)=2661.295 | | E(DIHE)=1831.891 E(IMPR)=189.530 E(VDW )=639.463 E(ELEC)=-20994.052 | | E(HARM)=0.000 E(CDIH)=23.218 E(NCS )=0.000 E(NOE )=101.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.879 E(kin)=54.303 temperature=3.112 | | Etotal =55.459 grad(E)=0.324 E(BOND)=59.141 E(ANGL)=54.985 | | E(DIHE)=11.483 E(IMPR)=6.431 E(VDW )=21.114 E(ELEC)=45.703 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=10.374 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3940.875 E(kin)=8707.165 temperature=498.992 | | Etotal =-12648.040 grad(E)=36.012 E(BOND)=3266.831 E(ANGL)=2627.848 | | E(DIHE)=1843.806 E(IMPR)=183.543 E(VDW )=700.501 E(ELEC)=-21389.809 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=97.748 | | 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 1050 steps ----------------------- | E(kin)+E(total)=583.097 E(kin)=76.643 temperature=4.392 | | Etotal =552.138 grad(E)=0.600 E(BOND)=78.949 E(ANGL)=97.143 | | E(DIHE)=23.507 E(IMPR)=13.092 E(VDW )=302.435 E(ELEC)=720.242 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=10.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3621.632 E(kin)=8725.582 temperature=500.047 | | Etotal =-12347.213 grad(E)=36.098 E(BOND)=3267.306 E(ANGL)=2665.839 | | E(DIHE)=1827.273 E(IMPR)=189.577 E(VDW )=653.079 E(ELEC)=-21073.949 | | E(HARM)=0.000 E(CDIH)=27.934 E(NCS )=0.000 E(NOE )=95.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.889 E(kin)=8738.175 temperature=500.769 | | Etotal =-12273.064 grad(E)=36.190 E(BOND)=3274.001 E(ANGL)=2684.077 | | E(DIHE)=1834.845 E(IMPR)=196.145 E(VDW )=589.068 E(ELEC)=-20978.025 | | E(HARM)=0.000 E(CDIH)=24.474 E(NCS )=0.000 E(NOE )=102.350 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.089 E(kin)=52.346 temperature=3.000 | | Etotal =65.732 grad(E)=0.232 E(BOND)=43.436 E(ANGL)=43.839 | | E(DIHE)=9.940 E(IMPR)=5.640 E(VDW )=41.482 E(ELEC)=74.329 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=8.963 | | 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)=-3922.421 E(kin)=8708.575 temperature=499.072 | | Etotal =-12630.996 grad(E)=36.020 E(BOND)=3267.157 E(ANGL)=2630.403 | | E(DIHE)=1843.398 E(IMPR)=184.116 E(VDW )=695.436 E(ELEC)=-21371.091 | | E(HARM)=0.000 E(CDIH)=21.627 E(NCS )=0.000 E(NOE )=97.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=575.971 E(kin)=75.983 temperature=4.354 | | Etotal =545.249 grad(E)=0.590 E(BOND)=77.702 E(ANGL)=96.085 | | E(DIHE)=23.139 E(IMPR)=13.113 E(VDW )=296.523 E(ELEC)=709.068 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3582.253 E(kin)=8731.120 temperature=500.364 | | Etotal =-12313.373 grad(E)=35.782 E(BOND)=3305.383 E(ANGL)=2579.429 | | E(DIHE)=1815.634 E(IMPR)=198.267 E(VDW )=676.554 E(ELEC)=-21001.435 | | E(HARM)=0.000 E(CDIH)=23.289 E(NCS )=0.000 E(NOE )=89.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.849 E(kin)=8717.851 temperature=499.604 | | Etotal =-12356.700 grad(E)=36.074 E(BOND)=3252.397 E(ANGL)=2630.953 | | E(DIHE)=1822.799 E(IMPR)=195.934 E(VDW )=630.843 E(ELEC)=-21009.467 | | E(HARM)=0.000 E(CDIH)=26.335 E(NCS )=0.000 E(NOE )=93.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.405 E(kin)=37.778 temperature=2.165 | | Etotal =52.030 grad(E)=0.224 E(BOND)=39.665 E(ANGL)=43.323 | | E(DIHE)=10.817 E(IMPR)=6.780 E(VDW )=40.318 E(ELEC)=37.964 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3910.092 E(kin)=8708.978 temperature=499.095 | | Etotal =-12619.070 grad(E)=36.023 E(BOND)=3266.515 E(ANGL)=2630.427 | | E(DIHE)=1842.503 E(IMPR)=184.630 E(VDW )=692.628 E(ELEC)=-21355.368 | | E(HARM)=0.000 E(CDIH)=21.832 E(NCS )=0.000 E(NOE )=97.764 | | E(COUP)=0.000 E(CARB)=0.000 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)=566.304 E(kin)=74.753 temperature=4.284 | | Etotal =536.299 grad(E)=0.579 E(BOND)=76.502 E(ANGL)=94.406 | | E(DIHE)=23.127 E(IMPR)=13.126 E(VDW )=290.426 E(ELEC)=697.437 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=10.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3657.178 E(kin)=8762.546 temperature=502.165 | | Etotal =-12419.723 grad(E)=35.703 E(BOND)=3266.754 E(ANGL)=2550.565 | | E(DIHE)=1803.267 E(IMPR)=179.129 E(VDW )=514.406 E(ELEC)=-20861.469 | | E(HARM)=0.000 E(CDIH)=27.933 E(NCS )=0.000 E(NOE )=99.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.258 E(kin)=8735.320 temperature=500.605 | | Etotal =-12339.578 grad(E)=36.072 E(BOND)=3247.775 E(ANGL)=2617.166 | | E(DIHE)=1804.149 E(IMPR)=187.943 E(VDW )=600.043 E(ELEC)=-20918.656 | | E(HARM)=0.000 E(CDIH)=23.389 E(NCS )=0.000 E(NOE )=98.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.996 E(kin)=50.923 temperature=2.918 | | Etotal =69.303 grad(E)=0.221 E(BOND)=47.950 E(ANGL)=46.749 | | E(DIHE)=5.612 E(IMPR)=6.543 E(VDW )=50.552 E(ELEC)=64.143 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=12.889 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3897.349 E(kin)=8710.076 temperature=499.158 | | Etotal =-12607.425 grad(E)=36.025 E(BOND)=3265.734 E(ANGL)=2629.875 | | E(DIHE)=1840.905 E(IMPR)=184.768 E(VDW )=688.770 E(ELEC)=-21337.172 | | E(HARM)=0.000 E(CDIH)=21.896 E(NCS )=0.000 E(NOE )=97.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=557.833 E(kin)=74.101 temperature=4.247 | | Etotal =528.159 grad(E)=0.568 E(BOND)=75.621 E(ANGL)=92.947 | | E(DIHE)=23.930 E(IMPR)=12.936 E(VDW )=285.100 E(ELEC)=688.431 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=10.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3538.279 E(kin)=8704.178 temperature=498.820 | | Etotal =-12242.457 grad(E)=36.207 E(BOND)=3276.284 E(ANGL)=2620.172 | | E(DIHE)=1805.242 E(IMPR)=212.318 E(VDW )=525.792 E(ELEC)=-20801.276 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=99.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.454 E(kin)=8709.382 temperature=499.119 | | Etotal =-12287.836 grad(E)=36.070 E(BOND)=3243.122 E(ANGL)=2651.713 | | E(DIHE)=1807.591 E(IMPR)=192.677 E(VDW )=574.044 E(ELEC)=-20874.505 | | E(HARM)=0.000 E(CDIH)=18.738 E(NCS )=0.000 E(NOE )=98.784 | | 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)=40.570 E(kin)=45.638 temperature=2.615 | | Etotal =55.960 grad(E)=0.284 E(BOND)=47.987 E(ANGL)=43.371 | | E(DIHE)=5.193 E(IMPR)=10.402 E(VDW )=37.386 E(ELEC)=47.360 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3884.593 E(kin)=8710.048 temperature=499.157 | | Etotal =-12594.641 grad(E)=36.026 E(BOND)=3264.830 E(ANGL)=2630.748 | | E(DIHE)=1839.572 E(IMPR)=185.084 E(VDW )=684.181 E(ELEC)=-21318.665 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=97.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=550.183 E(kin)=73.175 temperature=4.194 | | Etotal =521.384 grad(E)=0.560 E(BOND)=74.843 E(ANGL)=91.582 | | E(DIHE)=24.360 E(IMPR)=12.937 E(VDW )=280.342 E(ELEC)=680.654 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=10.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3517.835 E(kin)=8726.782 temperature=500.116 | | Etotal =-12244.617 grad(E)=36.455 E(BOND)=3290.873 E(ANGL)=2644.163 | | E(DIHE)=1823.838 E(IMPR)=196.415 E(VDW )=553.369 E(ELEC)=-20868.343 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=94.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.796 E(kin)=8724.243 temperature=499.970 | | Etotal =-12243.040 grad(E)=36.148 E(BOND)=3239.238 E(ANGL)=2660.522 | | E(DIHE)=1801.090 E(IMPR)=198.229 E(VDW )=536.587 E(ELEC)=-20800.796 | | E(HARM)=0.000 E(CDIH)=21.443 E(NCS )=0.000 E(NOE )=100.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.661 E(kin)=46.115 temperature=2.643 | | Etotal =48.524 grad(E)=0.249 E(BOND)=42.457 E(ANGL)=56.802 | | E(DIHE)=11.069 E(IMPR)=4.547 E(VDW )=12.332 E(ELEC)=45.942 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3870.524 E(kin)=8710.594 temperature=499.188 | | Etotal =-12581.118 grad(E)=36.031 E(BOND)=3263.846 E(ANGL)=2631.893 | | E(DIHE)=1838.092 E(IMPR)=185.590 E(VDW )=678.504 E(ELEC)=-21298.747 | | E(HARM)=0.000 E(CDIH)=21.757 E(NCS )=0.000 E(NOE )=97.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=544.082 E(kin)=72.373 temperature=4.148 | | Etotal =515.799 grad(E)=0.552 E(BOND)=74.025 E(ANGL)=90.673 | | E(DIHE)=25.101 E(IMPR)=12.966 E(VDW )=276.370 E(ELEC)=674.886 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=10.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3473.015 E(kin)=8752.601 temperature=501.595 | | Etotal =-12225.616 grad(E)=36.145 E(BOND)=3201.222 E(ANGL)=2695.507 | | E(DIHE)=1803.059 E(IMPR)=199.082 E(VDW )=579.247 E(ELEC)=-20833.023 | | E(HARM)=0.000 E(CDIH)=22.575 E(NCS )=0.000 E(NOE )=106.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3524.037 E(kin)=8719.951 temperature=499.724 | | Etotal =-12243.987 grad(E)=36.099 E(BOND)=3232.525 E(ANGL)=2639.356 | | E(DIHE)=1823.463 E(IMPR)=198.073 E(VDW )=542.762 E(ELEC)=-20799.428 | | E(HARM)=0.000 E(CDIH)=20.263 E(NCS )=0.000 E(NOE )=98.999 | | 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)=34.888 E(kin)=64.175 temperature=3.678 | | Etotal =71.038 grad(E)=0.298 E(BOND)=41.870 E(ANGL)=42.160 | | E(DIHE)=8.381 E(IMPR)=5.178 E(VDW )=16.297 E(ELEC)=39.854 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3857.691 E(kin)=8710.940 temperature=499.208 | | Etotal =-12568.632 grad(E)=36.034 E(BOND)=3262.686 E(ANGL)=2632.170 | | E(DIHE)=1837.550 E(IMPR)=186.052 E(VDW )=673.477 E(ELEC)=-21280.254 | | E(HARM)=0.000 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=97.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=537.948 E(kin)=72.108 temperature=4.132 | | Etotal =510.329 grad(E)=0.545 E(BOND)=73.325 E(ANGL)=89.358 | | E(DIHE)=24.839 E(IMPR)=12.978 E(VDW )=272.431 E(ELEC)=668.993 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=9.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3514.013 E(kin)=8678.838 temperature=497.368 | | Etotal =-12192.850 grad(E)=36.410 E(BOND)=3293.966 E(ANGL)=2629.508 | | E(DIHE)=1827.991 E(IMPR)=203.517 E(VDW )=591.246 E(ELEC)=-20873.120 | | E(HARM)=0.000 E(CDIH)=28.424 E(NCS )=0.000 E(NOE )=105.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.983 E(kin)=8728.758 temperature=500.229 | | Etotal =-12232.741 grad(E)=36.128 E(BOND)=3255.149 E(ANGL)=2627.083 | | E(DIHE)=1814.236 E(IMPR)=194.552 E(VDW )=592.644 E(ELEC)=-20835.921 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=97.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.254 E(kin)=41.402 temperature=2.373 | | Etotal =46.217 grad(E)=0.211 E(BOND)=39.294 E(ANGL)=38.947 | | E(DIHE)=11.387 E(IMPR)=6.233 E(VDW )=23.584 E(ELEC)=27.729 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3845.059 E(kin)=8711.577 temperature=499.244 | | Etotal =-12556.636 grad(E)=36.037 E(BOND)=3262.416 E(ANGL)=2631.988 | | E(DIHE)=1836.717 E(IMPR)=186.356 E(VDW )=670.590 E(ELEC)=-21264.385 | | E(HARM)=0.000 E(CDIH)=21.712 E(NCS )=0.000 E(NOE )=97.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=532.338 E(kin)=71.316 temperature=4.087 | | Etotal =505.070 grad(E)=0.536 E(BOND)=72.399 E(ANGL)=88.061 | | E(DIHE)=24.866 E(IMPR)=12.896 E(VDW )=267.979 E(ELEC)=662.114 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=9.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3559.595 E(kin)=8743.180 temperature=501.055 | | Etotal =-12302.774 grad(E)=36.102 E(BOND)=3231.631 E(ANGL)=2633.513 | | E(DIHE)=1796.402 E(IMPR)=202.474 E(VDW )=451.213 E(ELEC)=-20730.521 | | E(HARM)=0.000 E(CDIH)=22.847 E(NCS )=0.000 E(NOE )=89.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3551.246 E(kin)=8730.895 temperature=500.351 | | Etotal =-12282.141 grad(E)=36.094 E(BOND)=3239.231 E(ANGL)=2650.797 | | E(DIHE)=1806.520 E(IMPR)=198.594 E(VDW )=557.482 E(ELEC)=-20854.162 | | E(HARM)=0.000 E(CDIH)=23.891 E(NCS )=0.000 E(NOE )=95.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.767 E(kin)=42.940 temperature=2.461 | | Etotal =44.509 grad(E)=0.180 E(BOND)=39.875 E(ANGL)=28.194 | | E(DIHE)=13.314 E(IMPR)=4.256 E(VDW )=39.724 E(ELEC)=59.977 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=9.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3834.927 E(kin)=8712.243 temperature=499.283 | | Etotal =-12547.170 grad(E)=36.039 E(BOND)=3261.617 E(ANGL)=2632.637 | | E(DIHE)=1835.676 E(IMPR)=186.778 E(VDW )=666.690 E(ELEC)=-21250.239 | | E(HARM)=0.000 E(CDIH)=21.787 E(NCS )=0.000 E(NOE )=97.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=525.838 E(kin)=70.616 temperature=4.047 | | Etotal =498.875 grad(E)=0.528 E(BOND)=71.650 E(ANGL)=86.755 | | E(DIHE)=25.168 E(IMPR)=12.891 E(VDW )=264.229 E(ELEC)=654.984 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=9.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3587.278 E(kin)=8643.423 temperature=495.339 | | Etotal =-12230.701 grad(E)=36.231 E(BOND)=3278.997 E(ANGL)=2636.580 | | E(DIHE)=1837.993 E(IMPR)=191.333 E(VDW )=588.664 E(ELEC)=-20859.449 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=80.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.822 E(kin)=8727.427 temperature=500.153 | | Etotal =-12283.249 grad(E)=36.083 E(BOND)=3233.481 E(ANGL)=2606.258 | | E(DIHE)=1812.077 E(IMPR)=190.225 E(VDW )=533.783 E(ELEC)=-20779.109 | | E(HARM)=0.000 E(CDIH)=25.361 E(NCS )=0.000 E(NOE )=94.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.054 E(kin)=52.483 temperature=3.008 | | Etotal =55.300 grad(E)=0.286 E(BOND)=45.789 E(ANGL)=31.669 | | E(DIHE)=10.484 E(IMPR)=10.576 E(VDW )=44.969 E(ELEC)=50.366 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3825.624 E(kin)=8712.749 temperature=499.312 | | Etotal =-12538.373 grad(E)=36.040 E(BOND)=3260.679 E(ANGL)=2631.757 | | E(DIHE)=1834.889 E(IMPR)=186.893 E(VDW )=662.259 E(ELEC)=-21234.535 | | E(HARM)=0.000 E(CDIH)=21.906 E(NCS )=0.000 E(NOE )=97.778 | | 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 1500 steps ----------------------- | E(kin)+E(total)=519.435 E(kin)=70.140 temperature=4.020 | | Etotal =492.876 grad(E)=0.522 E(BOND)=71.119 E(ANGL)=85.624 | | E(DIHE)=25.178 E(IMPR)=12.835 E(VDW )=261.010 E(ELEC)=649.570 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=9.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3509.856 E(kin)=8636.747 temperature=494.956 | | Etotal =-12146.603 grad(E)=36.177 E(BOND)=3248.327 E(ANGL)=2656.156 | | E(DIHE)=1793.558 E(IMPR)=206.089 E(VDW )=650.237 E(ELEC)=-20825.267 | | E(HARM)=0.000 E(CDIH)=19.490 E(NCS )=0.000 E(NOE )=104.808 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3556.424 E(kin)=8713.774 temperature=499.370 | | Etotal =-12270.198 grad(E)=36.057 E(BOND)=3247.982 E(ANGL)=2617.795 | | E(DIHE)=1813.689 E(IMPR)=195.483 E(VDW )=681.426 E(ELEC)=-20950.607 | | E(HARM)=0.000 E(CDIH)=19.453 E(NCS )=0.000 E(NOE )=104.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.535 E(kin)=55.118 temperature=3.159 | | Etotal =58.310 grad(E)=0.249 E(BOND)=51.479 E(ANGL)=41.047 | | E(DIHE)=14.203 E(IMPR)=5.856 E(VDW )=38.049 E(ELEC)=73.848 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=6.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3816.940 E(kin)=8712.782 temperature=499.313 | | Etotal =-12529.722 grad(E)=36.041 E(BOND)=3260.270 E(ANGL)=2631.307 | | E(DIHE)=1834.206 E(IMPR)=187.170 E(VDW )=662.878 E(ELEC)=-21225.376 | | E(HARM)=0.000 E(CDIH)=21.827 E(NCS )=0.000 E(NOE )=97.997 | | 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 1550 steps ----------------------- | E(kin)+E(total)=513.209 E(kin)=69.707 temperature=3.995 | | Etotal =487.284 grad(E)=0.516 E(BOND)=70.607 E(ANGL)=84.590 | | E(DIHE)=25.180 E(IMPR)=12.761 E(VDW )=256.879 E(ELEC)=641.111 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=9.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3463.756 E(kin)=8789.409 temperature=503.705 | | Etotal =-12253.165 grad(E)=35.874 E(BOND)=3228.708 E(ANGL)=2579.666 | | E(DIHE)=1826.638 E(IMPR)=183.959 E(VDW )=479.162 E(ELEC)=-20688.228 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=115.508 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3430.086 E(kin)=8723.221 temperature=499.912 | | Etotal =-12153.308 grad(E)=36.131 E(BOND)=3246.289 E(ANGL)=2634.883 | | E(DIHE)=1804.144 E(IMPR)=195.862 E(VDW )=534.628 E(ELEC)=-20695.654 | | E(HARM)=0.000 E(CDIH)=22.363 E(NCS )=0.000 E(NOE )=104.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.166 E(kin)=65.571 temperature=3.758 | | Etotal =71.759 grad(E)=0.371 E(BOND)=50.614 E(ANGL)=43.331 | | E(DIHE)=7.153 E(IMPR)=5.630 E(VDW )=46.082 E(ELEC)=63.714 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=7.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3804.851 E(kin)=8713.108 temperature=499.332 | | Etotal =-12517.959 grad(E)=36.044 E(BOND)=3259.833 E(ANGL)=2631.419 | | E(DIHE)=1833.266 E(IMPR)=187.441 E(VDW )=658.870 E(ELEC)=-21208.822 | | E(HARM)=0.000 E(CDIH)=21.843 E(NCS )=0.000 E(NOE )=98.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=509.634 E(kin)=69.605 temperature=3.989 | | Etotal =484.227 grad(E)=0.512 E(BOND)=70.110 E(ANGL)=83.611 | | E(DIHE)=25.361 E(IMPR)=12.690 E(VDW )=253.947 E(ELEC)=637.809 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=9.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3410.062 E(kin)=8761.881 temperature=502.127 | | Etotal =-12171.943 grad(E)=35.972 E(BOND)=3197.903 E(ANGL)=2627.515 | | E(DIHE)=1789.560 E(IMPR)=181.322 E(VDW )=560.349 E(ELEC)=-20638.643 | | E(HARM)=0.000 E(CDIH)=23.967 E(NCS )=0.000 E(NOE )=86.085 | | 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)=-3482.216 E(kin)=8717.541 temperature=499.586 | | Etotal =-12199.757 grad(E)=36.061 E(BOND)=3236.684 E(ANGL)=2601.244 | | E(DIHE)=1803.067 E(IMPR)=187.658 E(VDW )=528.567 E(ELEC)=-20687.791 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=110.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.505 E(kin)=43.025 temperature=2.466 | | Etotal =54.738 grad(E)=0.140 E(BOND)=35.061 E(ANGL)=47.166 | | E(DIHE)=15.409 E(IMPR)=11.700 E(VDW )=19.624 E(ELEC)=36.895 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=14.802 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3795.074 E(kin)=8713.243 temperature=499.340 | | Etotal =-12508.317 grad(E)=36.044 E(BOND)=3259.131 E(ANGL)=2630.504 | | E(DIHE)=1832.351 E(IMPR)=187.448 E(VDW )=654.921 E(ELEC)=-21193.033 | | E(HARM)=0.000 E(CDIH)=21.809 E(NCS )=0.000 E(NOE )=98.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=504.921 E(kin)=68.954 temperature=3.952 | | Etotal =480.038 grad(E)=0.505 E(BOND)=69.423 E(ANGL)=82.905 | | E(DIHE)=25.645 E(IMPR)=12.661 E(VDW )=251.088 E(ELEC)=634.422 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=10.197 | | 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 753181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3468.658 E(kin)=8813.346 temperature=505.077 | | Etotal =-12282.004 grad(E)=35.955 E(BOND)=3194.920 E(ANGL)=2673.674 | | E(DIHE)=1790.785 E(IMPR)=189.404 E(VDW )=531.686 E(ELEC)=-20803.184 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=121.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3456.054 E(kin)=8733.418 temperature=500.496 | | Etotal =-12189.472 grad(E)=36.129 E(BOND)=3248.536 E(ANGL)=2639.135 | | E(DIHE)=1794.329 E(IMPR)=186.349 E(VDW )=532.884 E(ELEC)=-20715.657 | | E(HARM)=0.000 E(CDIH)=21.431 E(NCS )=0.000 E(NOE )=103.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.868 E(kin)=48.268 temperature=2.766 | | Etotal =50.396 grad(E)=0.176 E(BOND)=49.086 E(ANGL)=30.181 | | E(DIHE)=10.845 E(IMPR)=3.675 E(VDW )=24.025 E(ELEC)=60.953 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=13.196 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3785.103 E(kin)=8713.836 temperature=499.374 | | Etotal =-12498.939 grad(E)=36.047 E(BOND)=3258.820 E(ANGL)=2630.758 | | E(DIHE)=1831.233 E(IMPR)=187.416 E(VDW )=651.332 E(ELEC)=-21178.993 | | E(HARM)=0.000 E(CDIH)=21.798 E(NCS )=0.000 E(NOE )=98.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=500.750 E(kin)=68.520 temperature=3.927 | | Etotal =476.062 grad(E)=0.498 E(BOND)=68.934 E(ANGL)=81.853 | | E(DIHE)=26.135 E(IMPR)=12.491 E(VDW )=248.260 E(ELEC)=630.292 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=10.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3455.481 E(kin)=8665.725 temperature=496.617 | | Etotal =-12121.206 grad(E)=36.335 E(BOND)=3326.731 E(ANGL)=2638.975 | | E(DIHE)=1805.019 E(IMPR)=196.843 E(VDW )=584.764 E(ELEC)=-20772.486 | | E(HARM)=0.000 E(CDIH)=19.318 E(NCS )=0.000 E(NOE )=79.631 | | 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)=-3494.762 E(kin)=8721.034 temperature=499.786 | | Etotal =-12215.796 grad(E)=36.115 E(BOND)=3248.291 E(ANGL)=2612.547 | | E(DIHE)=1811.372 E(IMPR)=185.173 E(VDW )=523.936 E(ELEC)=-20714.162 | | E(HARM)=0.000 E(CDIH)=18.970 E(NCS )=0.000 E(NOE )=98.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.905 E(kin)=56.170 temperature=3.219 | | Etotal =57.971 grad(E)=0.191 E(BOND)=50.441 E(ANGL)=53.956 | | E(DIHE)=9.071 E(IMPR)=7.186 E(VDW )=27.312 E(ELEC)=40.625 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=9.431 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3776.807 E(kin)=8714.042 temperature=499.386 | | Etotal =-12490.849 grad(E)=36.049 E(BOND)=3258.519 E(ANGL)=2630.238 | | E(DIHE)=1830.665 E(IMPR)=187.352 E(VDW )=647.692 E(ELEC)=-21165.712 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=98.680 | | 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 1750 steps ----------------------- | E(kin)+E(total)=495.925 E(kin)=68.209 temperature=3.909 | | Etotal =471.679 grad(E)=0.492 E(BOND)=68.497 E(ANGL)=81.246 | | E(DIHE)=26.016 E(IMPR)=12.376 E(VDW )=245.650 E(ELEC)=626.068 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=10.308 | | 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 750786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3509.257 E(kin)=8732.970 temperature=500.470 | | Etotal =-12242.227 grad(E)=35.967 E(BOND)=3223.921 E(ANGL)=2666.847 | | E(DIHE)=1794.610 E(IMPR)=179.960 E(VDW )=487.537 E(ELEC)=-20714.492 | | E(HARM)=0.000 E(CDIH)=17.384 E(NCS )=0.000 E(NOE )=102.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3478.421 E(kin)=8732.382 temperature=500.437 | | Etotal =-12210.804 grad(E)=36.091 E(BOND)=3239.611 E(ANGL)=2646.983 | | E(DIHE)=1800.376 E(IMPR)=184.650 E(VDW )=558.234 E(ELEC)=-20753.631 | | E(HARM)=0.000 E(CDIH)=20.883 E(NCS )=0.000 E(NOE )=92.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.602 E(kin)=39.344 temperature=2.255 | | Etotal =43.242 grad(E)=0.185 E(BOND)=42.514 E(ANGL)=45.513 | | E(DIHE)=10.145 E(IMPR)=6.774 E(VDW )=54.186 E(ELEC)=60.827 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=11.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3768.519 E(kin)=8714.551 temperature=499.415 | | Etotal =-12483.070 grad(E)=36.050 E(BOND)=3257.994 E(ANGL)=2630.703 | | E(DIHE)=1829.824 E(IMPR)=187.277 E(VDW )=645.207 E(ELEC)=-21154.265 | | E(HARM)=0.000 E(CDIH)=21.694 E(NCS )=0.000 E(NOE )=98.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=491.456 E(kin)=67.641 temperature=3.876 | | Etotal =467.409 grad(E)=0.486 E(BOND)=67.981 E(ANGL)=80.515 | | E(DIHE)=26.186 E(IMPR)=12.264 E(VDW )=242.828 E(ELEC)=621.098 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=10.410 | | 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 751543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3465.010 E(kin)=8685.811 temperature=497.768 | | Etotal =-12150.821 grad(E)=36.254 E(BOND)=3332.397 E(ANGL)=2591.491 | | E(DIHE)=1808.059 E(IMPR)=198.023 E(VDW )=596.790 E(ELEC)=-20787.966 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=92.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3498.527 E(kin)=8719.119 temperature=499.677 | | Etotal =-12217.645 grad(E)=36.072 E(BOND)=3258.369 E(ANGL)=2599.506 | | E(DIHE)=1809.408 E(IMPR)=191.688 E(VDW )=555.802 E(ELEC)=-20753.652 | | E(HARM)=0.000 E(CDIH)=19.177 E(NCS )=0.000 E(NOE )=102.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.743 E(kin)=53.296 temperature=3.054 | | Etotal =64.146 grad(E)=0.172 E(BOND)=47.705 E(ANGL)=42.167 | | E(DIHE)=6.100 E(IMPR)=8.004 E(VDW )=25.286 E(ELEC)=40.150 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=11.012 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3761.222 E(kin)=8714.675 temperature=499.422 | | Etotal =-12475.896 grad(E)=36.050 E(BOND)=3258.004 E(ANGL)=2629.860 | | E(DIHE)=1829.272 E(IMPR)=187.396 E(VDW )=642.791 E(ELEC)=-21143.438 | | E(HARM)=0.000 E(CDIH)=21.626 E(NCS )=0.000 E(NOE )=98.593 | | E(COUP)=0.000 E(CARB)=0.000 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)=486.788 E(kin)=67.297 temperature=3.857 | | Etotal =463.174 grad(E)=0.481 E(BOND)=67.513 E(ANGL)=79.882 | | E(DIHE)=26.060 E(IMPR)=12.189 E(VDW )=239.999 E(ELEC)=616.117 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=10.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3431.966 E(kin)=8786.994 temperature=503.566 | | Etotal =-12218.960 grad(E)=35.604 E(BOND)=3183.445 E(ANGL)=2657.190 | | E(DIHE)=1789.324 E(IMPR)=194.625 E(VDW )=603.753 E(ELEC)=-20756.524 | | E(HARM)=0.000 E(CDIH)=18.268 E(NCS )=0.000 E(NOE )=90.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.815 E(kin)=8721.001 temperature=499.784 | | Etotal =-12246.816 grad(E)=35.997 E(BOND)=3241.554 E(ANGL)=2631.206 | | E(DIHE)=1807.624 E(IMPR)=190.795 E(VDW )=576.838 E(ELEC)=-20805.314 | | E(HARM)=0.000 E(CDIH)=19.555 E(NCS )=0.000 E(NOE )=90.928 | | 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)=51.261 E(kin)=60.165 temperature=3.448 | | Etotal =79.974 grad(E)=0.278 E(BOND)=48.878 E(ANGL)=44.061 | | E(DIHE)=10.041 E(IMPR)=4.497 E(VDW )=31.643 E(ELEC)=49.540 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=4.246 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3755.027 E(kin)=8714.841 temperature=499.431 | | Etotal =-12469.868 grad(E)=36.049 E(BOND)=3257.571 E(ANGL)=2629.895 | | E(DIHE)=1828.702 E(IMPR)=187.485 E(VDW )=641.055 E(ELEC)=-21134.540 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=98.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=481.888 E(kin)=67.127 temperature=3.847 | | Etotal =458.691 grad(E)=0.477 E(BOND)=67.140 E(ANGL)=79.147 | | E(DIHE)=25.998 E(IMPR)=12.062 E(VDW )=237.110 E(ELEC)=610.414 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=10.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3384.549 E(kin)=8754.222 temperature=501.688 | | Etotal =-12138.771 grad(E)=35.887 E(BOND)=3162.302 E(ANGL)=2650.316 | | E(DIHE)=1810.912 E(IMPR)=183.157 E(VDW )=578.139 E(ELEC)=-20657.606 | | E(HARM)=0.000 E(CDIH)=19.390 E(NCS )=0.000 E(NOE )=114.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3418.078 E(kin)=8718.865 temperature=499.662 | | Etotal =-12136.942 grad(E)=36.086 E(BOND)=3242.354 E(ANGL)=2641.329 | | E(DIHE)=1809.130 E(IMPR)=190.088 E(VDW )=570.581 E(ELEC)=-20709.380 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=100.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.403 E(kin)=38.598 temperature=2.212 | | Etotal =43.962 grad(E)=0.206 E(BOND)=44.951 E(ANGL)=43.310 | | E(DIHE)=7.203 E(IMPR)=6.024 E(VDW )=24.399 E(ELEC)=40.037 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3746.387 E(kin)=8714.944 temperature=499.437 | | Etotal =-12461.331 grad(E)=36.050 E(BOND)=3257.181 E(ANGL)=2630.188 | | E(DIHE)=1828.201 E(IMPR)=187.552 E(VDW )=639.248 E(ELEC)=-21123.638 | | E(HARM)=0.000 E(CDIH)=21.490 E(NCS )=0.000 E(NOE )=98.447 | | 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 1950 steps ----------------------- | E(kin)+E(total)=478.653 E(kin)=66.551 temperature=3.814 | | Etotal =455.875 grad(E)=0.472 E(BOND)=66.707 E(ANGL)=78.454 | | E(DIHE)=25.874 E(IMPR)=11.952 E(VDW )=234.348 E(ELEC)=606.307 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=10.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3368.281 E(kin)=8748.880 temperature=501.382 | | Etotal =-12117.161 grad(E)=36.041 E(BOND)=3285.702 E(ANGL)=2659.910 | | E(DIHE)=1808.660 E(IMPR)=184.301 E(VDW )=669.522 E(ELEC)=-20840.456 | | E(HARM)=0.000 E(CDIH)=19.066 E(NCS )=0.000 E(NOE )=96.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3453.416 E(kin)=8723.381 temperature=499.921 | | Etotal =-12176.797 grad(E)=36.016 E(BOND)=3247.244 E(ANGL)=2612.304 | | E(DIHE)=1806.156 E(IMPR)=181.185 E(VDW )=573.335 E(ELEC)=-20714.182 | | E(HARM)=0.000 E(CDIH)=19.000 E(NCS )=0.000 E(NOE )=98.162 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.323 E(kin)=60.855 temperature=3.488 | | Etotal =71.603 grad(E)=0.162 E(BOND)=48.142 E(ANGL)=42.694 | | E(DIHE)=10.848 E(IMPR)=4.551 E(VDW )=48.065 E(ELEC)=46.288 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=7.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3739.063 E(kin)=8715.155 temperature=499.449 | | Etotal =-12454.218 grad(E)=36.049 E(BOND)=3256.932 E(ANGL)=2629.741 | | E(DIHE)=1827.649 E(IMPR)=187.393 E(VDW )=637.600 E(ELEC)=-21113.402 | | E(HARM)=0.000 E(CDIH)=21.428 E(NCS )=0.000 E(NOE )=98.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=474.897 E(kin)=66.428 temperature=3.807 | | Etotal =452.468 grad(E)=0.466 E(BOND)=66.325 E(ANGL)=77.811 | | E(DIHE)=25.837 E(IMPR)=11.866 E(VDW )=231.754 E(ELEC)=602.128 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.01075 -0.04331 -0.00338 ang. mom. [amu A/ps] :-110201.64249 -47027.15337 80092.10854 kin. ener. [Kcal/mol] : 0.70045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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 14932 exclusions, 5043 interactions(1-4) and 9889 GB exclusions NBONDS: found 750615 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)=-483.481 E(kin)=8736.418 temperature=500.668 | | Etotal =-9219.899 grad(E)=46.298 E(BOND)=4840.609 E(ANGL)=2722.771 | | E(DIHE)=3014.433 E(IMPR)=258.022 E(VDW )=669.522 E(ELEC)=-20840.456 | | E(HARM)=0.000 E(CDIH)=19.066 E(NCS )=0.000 E(NOE )=96.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2180.304 E(kin)=8708.186 temperature=499.050 | | Etotal =-10888.490 grad(E)=39.459 E(BOND)=3314.431 E(ANGL)=2637.930 | | E(DIHE)=2872.327 E(IMPR)=221.820 E(VDW )=466.704 E(ELEC)=-20536.754 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=119.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.752 E(kin)=8920.296 temperature=511.206 | | Etotal =-10723.048 grad(E)=39.948 E(BOND)=3467.022 E(ANGL)=2575.112 | | E(DIHE)=2905.844 E(IMPR)=231.567 E(VDW )=553.453 E(ELEC)=-20595.195 | | E(HARM)=0.000 E(CDIH)=22.733 E(NCS )=0.000 E(NOE )=116.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=403.622 E(kin)=295.174 temperature=16.916 | | Etotal =264.329 grad(E)=1.441 E(BOND)=185.294 E(ANGL)=79.194 | | E(DIHE)=38.499 E(IMPR)=11.509 E(VDW )=75.921 E(ELEC)=74.227 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=8.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2183.448 E(kin)=8688.157 temperature=497.902 | | Etotal =-10871.604 grad(E)=39.442 E(BOND)=3386.401 E(ANGL)=2557.656 | | E(DIHE)=2880.556 E(IMPR)=228.041 E(VDW )=550.487 E(ELEC)=-20594.570 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=104.107 | | 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)=-2169.727 E(kin)=8725.315 temperature=500.032 | | Etotal =-10895.043 grad(E)=39.459 E(BOND)=3381.387 E(ANGL)=2532.865 | | E(DIHE)=2867.070 E(IMPR)=231.436 E(VDW )=522.203 E(ELEC)=-20562.214 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=111.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.705 E(kin)=74.010 temperature=4.241 | | Etotal =72.312 grad(E)=0.257 E(BOND)=72.178 E(ANGL)=39.938 | | E(DIHE)=7.067 E(IMPR)=11.684 E(VDW )=44.907 E(ELEC)=59.954 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=10.917 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1986.240 E(kin)=8822.806 temperature=505.619 | | Etotal =-10809.045 grad(E)=39.704 E(BOND)=3424.204 E(ANGL)=2553.989 | | E(DIHE)=2886.457 E(IMPR)=231.501 E(VDW )=537.828 E(ELEC)=-20578.704 | | E(HARM)=0.000 E(CDIH)=21.873 E(NCS )=0.000 E(NOE )=113.807 | | E(COUP)=0.000 E(CARB)=0.000 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)=339.747 E(kin)=236.235 temperature=13.538 | | Etotal =212.003 grad(E)=1.064 E(BOND)=146.987 E(ANGL)=66.178 | | E(DIHE)=33.792 E(IMPR)=11.597 E(VDW )=64.300 E(ELEC)=69.455 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=10.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2223.739 E(kin)=8843.954 temperature=506.831 | | Etotal =-11067.693 grad(E)=39.092 E(BOND)=3325.582 E(ANGL)=2412.228 | | E(DIHE)=2894.288 E(IMPR)=218.181 E(VDW )=593.025 E(ELEC)=-20649.373 | | E(HARM)=0.000 E(CDIH)=25.957 E(NCS )=0.000 E(NOE )=112.418 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2162.289 E(kin)=8733.902 temperature=500.524 | | Etotal =-10896.191 grad(E)=39.301 E(BOND)=3356.233 E(ANGL)=2541.533 | | E(DIHE)=2884.463 E(IMPR)=236.856 E(VDW )=570.917 E(ELEC)=-20618.196 | | E(HARM)=0.000 E(CDIH)=21.431 E(NCS )=0.000 E(NOE )=110.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.108 E(kin)=78.654 temperature=4.507 | | Etotal =87.176 grad(E)=0.381 E(BOND)=57.355 E(ANGL)=53.254 | | E(DIHE)=9.493 E(IMPR)=10.084 E(VDW )=25.773 E(ELEC)=51.076 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=6.678 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2044.923 E(kin)=8793.171 temperature=503.920 | | Etotal =-10838.094 grad(E)=39.569 E(BOND)=3401.547 E(ANGL)=2549.837 | | E(DIHE)=2885.793 E(IMPR)=233.286 E(VDW )=548.858 E(ELEC)=-20591.868 | | E(HARM)=0.000 E(CDIH)=21.725 E(NCS )=0.000 E(NOE )=112.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=290.143 E(kin)=202.542 temperature=11.607 | | Etotal =184.890 grad(E)=0.916 E(BOND)=128.556 E(ANGL)=62.446 | | E(DIHE)=28.146 E(IMPR)=11.398 E(VDW )=56.754 E(ELEC)=66.574 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2180.560 E(kin)=8705.580 temperature=498.901 | | Etotal =-10886.140 grad(E)=39.350 E(BOND)=3365.064 E(ANGL)=2547.523 | | E(DIHE)=2873.989 E(IMPR)=229.356 E(VDW )=600.515 E(ELEC)=-20662.384 | | E(HARM)=0.000 E(CDIH)=27.334 E(NCS )=0.000 E(NOE )=132.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.916 E(kin)=8716.790 temperature=499.543 | | Etotal =-10984.706 grad(E)=39.171 E(BOND)=3329.175 E(ANGL)=2533.877 | | E(DIHE)=2877.095 E(IMPR)=233.130 E(VDW )=595.971 E(ELEC)=-20686.699 | | E(HARM)=0.000 E(CDIH)=21.159 E(NCS )=0.000 E(NOE )=111.585 | | 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)=36.562 E(kin)=66.923 temperature=3.835 | | Etotal =76.179 grad(E)=0.233 E(BOND)=60.818 E(ANGL)=47.400 | | E(DIHE)=10.101 E(IMPR)=7.264 E(VDW )=35.645 E(ELEC)=41.129 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=7.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2100.671 E(kin)=8774.076 temperature=502.826 | | Etotal =-10874.747 grad(E)=39.470 E(BOND)=3383.454 E(ANGL)=2545.847 | | E(DIHE)=2883.618 E(IMPR)=233.247 E(VDW )=560.636 E(ELEC)=-20615.576 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=112.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.806 E(kin)=181.607 temperature=10.408 | | Etotal =176.407 grad(E)=0.820 E(BOND)=119.590 E(ANGL)=59.448 | | E(DIHE)=25.176 E(IMPR)=10.519 E(VDW )=56.122 E(ELEC)=73.710 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=8.759 | | E(COUP)=0.000 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.01738 0.07092 0.01328 ang. mom. [amu A/ps] :-122540.27203-229028.66848-176485.65985 kin. ener. [Kcal/mol] : 1.92669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-2577.175 E(kin)=8223.376 temperature=471.267 | | Etotal =-10800.552 grad(E)=38.617 E(BOND)=3289.088 E(ANGL)=2617.345 | | E(DIHE)=2873.989 E(IMPR)=321.099 E(VDW )=600.515 E(ELEC)=-20662.384 | | E(HARM)=0.000 E(CDIH)=27.334 E(NCS )=0.000 E(NOE )=132.462 | | 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 747713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3097.953 E(kin)=8279.048 temperature=474.457 | | Etotal =-11377.000 grad(E)=36.280 E(BOND)=2891.641 E(ANGL)=2381.535 | | E(DIHE)=2871.514 E(IMPR)=250.135 E(VDW )=504.915 E(ELEC)=-20407.880 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=113.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.316 E(kin)=8348.881 temperature=478.459 | | Etotal =-11369.197 grad(E)=36.309 E(BOND)=2923.210 E(ANGL)=2358.912 | | E(DIHE)=2865.021 E(IMPR)=271.911 E(VDW )=616.953 E(ELEC)=-20540.742 | | E(HARM)=0.000 E(CDIH)=23.398 E(NCS )=0.000 E(NOE )=112.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.423 E(kin)=126.074 temperature=7.225 | | Etotal =96.322 grad(E)=0.539 E(BOND)=74.199 E(ANGL)=65.459 | | E(DIHE)=6.291 E(IMPR)=19.208 E(VDW )=45.807 E(ELEC)=103.607 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=10.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3085.305 E(kin)=8311.734 temperature=476.330 | | Etotal =-11397.039 grad(E)=35.892 E(BOND)=2870.492 E(ANGL)=2400.503 | | E(DIHE)=2894.425 E(IMPR)=268.569 E(VDW )=505.544 E(ELEC)=-20479.045 | | E(HARM)=0.000 E(CDIH)=27.814 E(NCS )=0.000 E(NOE )=114.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3122.711 E(kin)=8287.230 temperature=474.926 | | Etotal =-11409.941 grad(E)=36.213 E(BOND)=2896.084 E(ANGL)=2358.112 | | E(DIHE)=2882.412 E(IMPR)=263.601 E(VDW )=519.360 E(ELEC)=-20457.915 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=106.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.739 E(kin)=47.204 temperature=2.705 | | Etotal =59.973 grad(E)=0.192 E(BOND)=31.512 E(ANGL)=36.272 | | E(DIHE)=11.200 E(IMPR)=8.328 E(VDW )=19.457 E(ELEC)=28.911 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=10.549 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3071.514 E(kin)=8318.055 temperature=476.692 | | Etotal =-11389.569 grad(E)=36.261 E(BOND)=2909.647 E(ANGL)=2358.512 | | E(DIHE)=2873.716 E(IMPR)=267.756 E(VDW )=568.157 E(ELEC)=-20499.329 | | E(HARM)=0.000 E(CDIH)=22.664 E(NCS )=0.000 E(NOE )=109.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.941 E(kin)=100.058 temperature=5.734 | | Etotal =82.779 grad(E)=0.407 E(BOND)=58.594 E(ANGL)=52.919 | | E(DIHE)=12.575 E(IMPR)=15.376 E(VDW )=60.162 E(ELEC)=86.604 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=11.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3026.358 E(kin)=8302.778 temperature=475.817 | | Etotal =-11329.136 grad(E)=36.076 E(BOND)=2907.920 E(ANGL)=2416.487 | | E(DIHE)=2897.921 E(IMPR)=262.068 E(VDW )=495.344 E(ELEC)=-20444.035 | | E(HARM)=0.000 E(CDIH)=23.215 E(NCS )=0.000 E(NOE )=111.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3050.521 E(kin)=8281.195 temperature=474.580 | | Etotal =-11331.715 grad(E)=36.169 E(BOND)=2901.559 E(ANGL)=2386.533 | | E(DIHE)=2891.396 E(IMPR)=259.281 E(VDW )=553.460 E(ELEC)=-20456.664 | | E(HARM)=0.000 E(CDIH)=22.085 E(NCS )=0.000 E(NOE )=110.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.859 E(kin)=38.553 temperature=2.209 | | Etotal =47.920 grad(E)=0.210 E(BOND)=38.043 E(ANGL)=30.061 | | E(DIHE)=9.588 E(IMPR)=7.742 E(VDW )=27.600 E(ELEC)=27.398 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=11.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3064.516 E(kin)=8305.768 temperature=475.988 | | Etotal =-11370.284 grad(E)=36.230 E(BOND)=2906.951 E(ANGL)=2367.852 | | E(DIHE)=2879.610 E(IMPR)=264.931 E(VDW )=563.258 E(ELEC)=-20485.107 | | E(HARM)=0.000 E(CDIH)=22.471 E(NCS )=0.000 E(NOE )=109.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.051 E(kin)=86.439 temperature=4.954 | | Etotal =77.958 grad(E)=0.357 E(BOND)=52.780 E(ANGL)=48.401 | | E(DIHE)=14.336 E(IMPR)=13.912 E(VDW )=52.105 E(ELEC)=75.199 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=11.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3004.832 E(kin)=8231.157 temperature=471.712 | | Etotal =-11235.989 grad(E)=36.372 E(BOND)=2875.889 E(ANGL)=2451.033 | | E(DIHE)=2919.880 E(IMPR)=248.691 E(VDW )=496.379 E(ELEC)=-20353.138 | | E(HARM)=0.000 E(CDIH)=24.621 E(NCS )=0.000 E(NOE )=100.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3001.206 E(kin)=8284.708 temperature=474.781 | | Etotal =-11285.915 grad(E)=36.227 E(BOND)=2906.638 E(ANGL)=2410.288 | | E(DIHE)=2895.713 E(IMPR)=253.527 E(VDW )=546.572 E(ELEC)=-20422.005 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=102.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.033 E(kin)=46.609 temperature=2.671 | | Etotal =50.313 grad(E)=0.191 E(BOND)=45.567 E(ANGL)=33.636 | | E(DIHE)=11.226 E(IMPR)=8.641 E(VDW )=53.045 E(ELEC)=41.050 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=7.942 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3048.689 E(kin)=8300.503 temperature=475.687 | | Etotal =-11349.192 grad(E)=36.229 E(BOND)=2906.873 E(ANGL)=2378.461 | | E(DIHE)=2883.635 E(IMPR)=262.080 E(VDW )=559.086 E(ELEC)=-20469.331 | | E(HARM)=0.000 E(CDIH)=22.071 E(NCS )=0.000 E(NOE )=107.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.377 E(kin)=78.931 temperature=4.523 | | Etotal =80.781 grad(E)=0.323 E(BOND)=51.073 E(ANGL)=48.759 | | E(DIHE)=15.306 E(IMPR)=13.719 E(VDW )=52.838 E(ELEC)=73.546 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.07775 -0.00738 0.01130 ang. mom. [amu A/ps] : 179493.38699 393710.46484-207626.69955 kin. ener. [Kcal/mol] : 2.17814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-3240.960 E(kin)=7888.762 temperature=452.090 | | Etotal =-11129.722 grad(E)=35.882 E(BOND)=2817.160 E(ANGL)=2516.553 | | E(DIHE)=2919.880 E(IMPR)=348.168 E(VDW )=496.379 E(ELEC)=-20353.138 | | E(HARM)=0.000 E(CDIH)=24.621 E(NCS )=0.000 E(NOE )=100.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3706.750 E(kin)=7842.558 temperature=449.442 | | Etotal =-11549.308 grad(E)=34.556 E(BOND)=2671.238 E(ANGL)=2283.417 | | E(DIHE)=2865.897 E(IMPR)=314.352 E(VDW )=420.789 E(ELEC)=-20247.747 | | E(HARM)=0.000 E(CDIH)=21.846 E(NCS )=0.000 E(NOE )=120.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3623.365 E(kin)=7905.965 temperature=453.076 | | Etotal =-11529.329 grad(E)=34.582 E(BOND)=2680.982 E(ANGL)=2307.568 | | E(DIHE)=2882.376 E(IMPR)=308.095 E(VDW )=442.423 E(ELEC)=-20279.402 | | E(HARM)=0.000 E(CDIH)=19.559 E(NCS )=0.000 E(NOE )=109.070 | | 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 50 steps ----------------------- | E(kin)+E(total)=131.193 E(kin)=79.885 temperature=4.578 | | Etotal =77.399 grad(E)=0.245 E(BOND)=39.590 E(ANGL)=55.367 | | E(DIHE)=10.042 E(IMPR)=8.548 E(VDW )=20.452 E(ELEC)=24.409 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=10.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3769.326 E(kin)=7851.189 temperature=449.937 | | Etotal =-11620.515 grad(E)=34.411 E(BOND)=2661.849 E(ANGL)=2225.492 | | E(DIHE)=2903.090 E(IMPR)=306.258 E(VDW )=514.842 E(ELEC)=-20363.233 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=115.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3728.264 E(kin)=7860.186 temperature=450.453 | | Etotal =-11588.450 grad(E)=34.492 E(BOND)=2668.438 E(ANGL)=2268.790 | | E(DIHE)=2880.466 E(IMPR)=298.825 E(VDW )=499.433 E(ELEC)=-20330.265 | | E(HARM)=0.000 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=107.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.955 E(kin)=32.603 temperature=1.868 | | Etotal =38.640 grad(E)=0.172 E(BOND)=32.250 E(ANGL)=24.557 | | E(DIHE)=12.666 E(IMPR)=8.510 E(VDW )=32.534 E(ELEC)=44.122 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=11.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3675.814 E(kin)=7883.075 temperature=451.764 | | Etotal =-11558.890 grad(E)=34.537 E(BOND)=2674.710 E(ANGL)=2288.179 | | E(DIHE)=2881.421 E(IMPR)=303.460 E(VDW )=470.928 E(ELEC)=-20304.834 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=108.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.693 E(kin)=65.163 temperature=3.734 | | Etotal =67.938 grad(E)=0.216 E(BOND)=36.648 E(ANGL)=47.013 | | E(DIHE)=11.469 E(IMPR)=9.707 E(VDW )=39.382 E(ELEC)=43.795 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=11.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3738.738 E(kin)=7887.128 temperature=451.997 | | Etotal =-11625.867 grad(E)=34.727 E(BOND)=2646.429 E(ANGL)=2211.152 | | E(DIHE)=2873.033 E(IMPR)=300.284 E(VDW )=497.199 E(ELEC)=-20293.865 | | E(HARM)=0.000 E(CDIH)=24.321 E(NCS )=0.000 E(NOE )=115.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3744.397 E(kin)=7850.358 temperature=449.890 | | Etotal =-11594.755 grad(E)=34.553 E(BOND)=2675.095 E(ANGL)=2251.117 | | E(DIHE)=2877.597 E(IMPR)=295.402 E(VDW )=510.722 E(ELEC)=-20328.941 | | E(HARM)=0.000 E(CDIH)=20.678 E(NCS )=0.000 E(NOE )=103.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.753 E(kin)=58.568 temperature=3.356 | | Etotal =65.959 grad(E)=0.272 E(BOND)=33.305 E(ANGL)=36.794 | | E(DIHE)=14.829 E(IMPR)=6.446 E(VDW )=17.695 E(ELEC)=35.002 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=9.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3698.675 E(kin)=7872.170 temperature=451.139 | | Etotal =-11570.845 grad(E)=34.542 E(BOND)=2674.838 E(ANGL)=2275.825 | | E(DIHE)=2880.146 E(IMPR)=300.774 E(VDW )=484.193 E(ELEC)=-20312.870 | | E(HARM)=0.000 E(CDIH)=19.534 E(NCS )=0.000 E(NOE )=106.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.321 E(kin)=64.900 temperature=3.719 | | Etotal =69.377 grad(E)=0.237 E(BOND)=35.569 E(ANGL)=47.222 | | E(DIHE)=12.816 E(IMPR)=9.545 E(VDW )=38.603 E(ELEC)=42.617 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=10.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3802.007 E(kin)=7786.988 temperature=446.258 | | Etotal =-11588.996 grad(E)=35.240 E(BOND)=2680.947 E(ANGL)=2264.944 | | E(DIHE)=2853.900 E(IMPR)=304.418 E(VDW )=432.797 E(ELEC)=-20273.683 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=130.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3831.793 E(kin)=7860.278 temperature=450.458 | | Etotal =-11692.070 grad(E)=34.435 E(BOND)=2653.688 E(ANGL)=2224.712 | | E(DIHE)=2859.334 E(IMPR)=303.420 E(VDW )=471.956 E(ELEC)=-20332.296 | | E(HARM)=0.000 E(CDIH)=18.573 E(NCS )=0.000 E(NOE )=108.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.763 E(kin)=64.320 temperature=3.686 | | Etotal =74.920 grad(E)=0.509 E(BOND)=41.763 E(ANGL)=46.078 | | E(DIHE)=12.372 E(IMPR)=8.020 E(VDW )=34.139 E(ELEC)=53.724 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=9.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3731.955 E(kin)=7869.197 temperature=450.969 | | Etotal =-11601.151 grad(E)=34.515 E(BOND)=2669.551 E(ANGL)=2263.047 | | E(DIHE)=2874.943 E(IMPR)=301.435 E(VDW )=481.133 E(ELEC)=-20317.726 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=107.171 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.835 E(kin)=64.960 temperature=3.723 | | Etotal =88.139 grad(E)=0.330 E(BOND)=38.325 E(ANGL)=51.895 | | E(DIHE)=15.578 E(IMPR)=9.258 E(VDW )=37.909 E(ELEC)=46.417 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=10.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.02356 0.04505 -0.02606 ang. mom. [amu A/ps] :-207919.80476-244005.35640 209623.80318 kin. ener. [Kcal/mol] : 1.14177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-3888.973 E(kin)=7567.854 temperature=433.700 | | Etotal =-11456.827 grad(E)=34.891 E(BOND)=2630.850 E(ANGL)=2325.442 | | E(DIHE)=2853.900 E(IMPR)=426.185 E(VDW )=432.797 E(ELEC)=-20273.683 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=130.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4582.649 E(kin)=7400.944 temperature=424.134 | | Etotal =-11983.593 grad(E)=33.670 E(BOND)=2471.330 E(ANGL)=2113.297 | | E(DIHE)=2876.406 E(IMPR)=307.257 E(VDW )=387.759 E(ELEC)=-20299.804 | | E(HARM)=0.000 E(CDIH)=23.155 E(NCS )=0.000 E(NOE )=137.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4378.609 E(kin)=7497.598 temperature=429.673 | | Etotal =-11876.206 grad(E)=33.464 E(BOND)=2520.500 E(ANGL)=2164.432 | | E(DIHE)=2868.906 E(IMPR)=340.038 E(VDW )=453.815 E(ELEC)=-20352.559 | | E(HARM)=0.000 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=111.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.189 E(kin)=78.065 temperature=4.474 | | Etotal =130.860 grad(E)=0.420 E(BOND)=50.452 E(ANGL)=51.673 | | E(DIHE)=7.881 E(IMPR)=28.652 E(VDW )=62.935 E(ELEC)=49.188 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=10.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4760.053 E(kin)=7371.731 temperature=422.460 | | Etotal =-12131.785 grad(E)=32.928 E(BOND)=2450.589 E(ANGL)=2128.593 | | E(DIHE)=2870.836 E(IMPR)=309.233 E(VDW )=634.503 E(ELEC)=-20649.715 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=107.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4704.574 E(kin)=7435.012 temperature=426.087 | | Etotal =-12139.586 grad(E)=33.094 E(BOND)=2471.993 E(ANGL)=2112.736 | | E(DIHE)=2885.858 E(IMPR)=315.386 E(VDW )=491.018 E(ELEC)=-20546.287 | | E(HARM)=0.000 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=110.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.564 E(kin)=56.781 temperature=3.254 | | Etotal =77.968 grad(E)=0.337 E(BOND)=32.091 E(ANGL)=41.601 | | E(DIHE)=17.915 E(IMPR)=9.960 E(VDW )=76.737 E(ELEC)=115.021 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=13.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4541.591 E(kin)=7466.305 temperature=427.880 | | Etotal =-12007.896 grad(E)=33.279 E(BOND)=2496.246 E(ANGL)=2138.584 | | E(DIHE)=2877.382 E(IMPR)=327.712 E(VDW )=472.416 E(ELEC)=-20449.423 | | E(HARM)=0.000 E(CDIH)=18.086 E(NCS )=0.000 E(NOE )=111.100 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.172 E(kin)=75.089 temperature=4.303 | | Etotal =170.129 grad(E)=0.423 E(BOND)=48.743 E(ANGL)=53.558 | | E(DIHE)=16.229 E(IMPR)=24.739 E(VDW )=72.600 E(ELEC)=131.176 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=11.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4855.329 E(kin)=7497.437 temperature=429.664 | | Etotal =-12352.766 grad(E)=32.228 E(BOND)=2423.604 E(ANGL)=2012.191 | | E(DIHE)=2855.577 E(IMPR)=324.677 E(VDW )=492.320 E(ELEC)=-20575.537 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=96.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4775.401 E(kin)=7429.887 temperature=425.793 | | Etotal =-12205.287 grad(E)=33.031 E(BOND)=2475.741 E(ANGL)=2098.130 | | E(DIHE)=2856.048 E(IMPR)=311.822 E(VDW )=608.082 E(ELEC)=-20679.759 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=107.151 | | 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)=31.894 E(kin)=46.245 temperature=2.650 | | Etotal =64.245 grad(E)=0.410 E(BOND)=34.433 E(ANGL)=44.412 | | E(DIHE)=13.276 E(IMPR)=11.452 E(VDW )=75.075 E(ELEC)=66.988 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=13.195 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4619.528 E(kin)=7454.165 temperature=427.184 | | Etotal =-12073.693 grad(E)=33.196 E(BOND)=2489.411 E(ANGL)=2125.099 | | E(DIHE)=2870.271 E(IMPR)=322.415 E(VDW )=517.638 E(ELEC)=-20526.201 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=109.784 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.838 E(kin)=69.040 temperature=3.957 | | Etotal =171.261 grad(E)=0.435 E(BOND)=45.526 E(ANGL)=54.162 | | E(DIHE)=18.316 E(IMPR)=22.535 E(VDW )=97.379 E(ELEC)=157.344 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=12.466 | | 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 746402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4721.058 E(kin)=7455.550 temperature=427.264 | | Etotal =-12176.608 grad(E)=32.610 E(BOND)=2482.419 E(ANGL)=2056.756 | | E(DIHE)=2899.380 E(IMPR)=317.136 E(VDW )=634.654 E(ELEC)=-20686.818 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=102.421 | | 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)=-4764.037 E(kin)=7399.170 temperature=424.033 | | Etotal =-12163.206 grad(E)=33.023 E(BOND)=2474.328 E(ANGL)=2087.461 | | E(DIHE)=2884.121 E(IMPR)=324.040 E(VDW )=539.703 E(ELEC)=-20587.222 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=97.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.868 E(kin)=51.008 temperature=2.923 | | Etotal =57.862 grad(E)=0.381 E(BOND)=32.310 E(ANGL)=39.311 | | E(DIHE)=16.409 E(IMPR)=11.392 E(VDW )=54.034 E(ELEC)=43.424 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.891 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4655.655 E(kin)=7440.417 temperature=426.397 | | Etotal =-12096.072 grad(E)=33.153 E(BOND)=2485.640 E(ANGL)=2115.690 | | E(DIHE)=2873.734 E(IMPR)=322.821 E(VDW )=523.154 E(ELEC)=-20541.457 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=106.778 | | 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)=190.786 E(kin)=69.227 temperature=3.967 | | Etotal =156.003 grad(E)=0.429 E(BOND)=43.105 E(ANGL)=53.405 | | E(DIHE)=18.838 E(IMPR)=20.342 E(VDW )=89.068 E(ELEC)=140.490 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=12.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.00365 -0.01121 -0.04316 ang. mom. [amu A/ps] : 102781.93801 429223.56908 -38212.81885 kin. ener. [Kcal/mol] : 0.70018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-5069.423 E(kin)=6970.731 temperature=399.480 | | Etotal =-12040.154 grad(E)=32.349 E(BOND)=2437.661 E(ANGL)=2111.113 | | E(DIHE)=2899.380 E(IMPR)=443.990 E(VDW )=634.654 E(ELEC)=-20686.818 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=102.421 | | 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 748457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5587.648 E(kin)=7052.176 temperature=404.147 | | Etotal =-12639.824 grad(E)=31.054 E(BOND)=2328.741 E(ANGL)=1959.173 | | E(DIHE)=2872.937 E(IMPR)=294.710 E(VDW )=546.003 E(ELEC)=-20759.418 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=109.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5402.139 E(kin)=7043.648 temperature=403.658 | | Etotal =-12445.787 grad(E)=31.598 E(BOND)=2379.038 E(ANGL)=1976.457 | | E(DIHE)=2887.101 E(IMPR)=340.295 E(VDW )=603.384 E(ELEC)=-20744.848 | | E(HARM)=0.000 E(CDIH)=16.962 E(NCS )=0.000 E(NOE )=95.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.098 E(kin)=56.106 temperature=3.215 | | Etotal =112.808 grad(E)=0.269 E(BOND)=36.383 E(ANGL)=35.429 | | E(DIHE)=16.560 E(IMPR)=32.421 E(VDW )=21.644 E(ELEC)=27.705 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=6.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5647.512 E(kin)=6964.288 temperature=399.110 | | Etotal =-12611.800 grad(E)=31.623 E(BOND)=2361.501 E(ANGL)=1941.035 | | E(DIHE)=2868.760 E(IMPR)=312.074 E(VDW )=572.029 E(ELEC)=-20801.959 | | E(HARM)=0.000 E(CDIH)=22.922 E(NCS )=0.000 E(NOE )=111.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5576.736 E(kin)=6986.735 temperature=400.397 | | Etotal =-12563.471 grad(E)=31.422 E(BOND)=2358.220 E(ANGL)=1945.333 | | E(DIHE)=2871.492 E(IMPR)=313.124 E(VDW )=570.505 E(ELEC)=-20742.450 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=103.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.748 E(kin)=41.440 temperature=2.375 | | Etotal =53.035 grad(E)=0.233 E(BOND)=34.428 E(ANGL)=35.081 | | E(DIHE)=8.049 E(IMPR)=9.279 E(VDW )=23.598 E(ELEC)=35.583 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=8.000 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5489.437 E(kin)=7015.192 temperature=402.028 | | Etotal =-12504.629 grad(E)=31.510 E(BOND)=2368.629 E(ANGL)=1960.895 | | E(DIHE)=2879.296 E(IMPR)=326.710 E(VDW )=586.945 E(ELEC)=-20743.649 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=99.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.816 E(kin)=56.942 temperature=3.263 | | Etotal =105.979 grad(E)=0.266 E(BOND)=36.917 E(ANGL)=38.538 | | E(DIHE)=15.180 E(IMPR)=27.444 E(VDW )=27.981 E(ELEC)=31.910 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=8.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5681.372 E(kin)=6939.187 temperature=397.672 | | Etotal =-12620.559 grad(E)=31.460 E(BOND)=2393.451 E(ANGL)=1919.106 | | E(DIHE)=2899.136 E(IMPR)=310.493 E(VDW )=606.356 E(ELEC)=-20888.048 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=121.987 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5645.541 E(kin)=6982.726 temperature=400.167 | | Etotal =-12628.268 grad(E)=31.363 E(BOND)=2354.317 E(ANGL)=1942.401 | | E(DIHE)=2877.026 E(IMPR)=329.830 E(VDW )=596.399 E(ELEC)=-20845.726 | | E(HARM)=0.000 E(CDIH)=14.725 E(NCS )=0.000 E(NOE )=102.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.293 E(kin)=36.687 temperature=2.102 | | Etotal =52.064 grad(E)=0.160 E(BOND)=27.081 E(ANGL)=33.853 | | E(DIHE)=10.415 E(IMPR)=11.445 E(VDW )=8.797 E(ELEC)=64.398 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=12.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5541.472 E(kin)=7004.370 temperature=401.407 | | Etotal =-12545.842 grad(E)=31.461 E(BOND)=2363.858 E(ANGL)=1954.730 | | E(DIHE)=2878.539 E(IMPR)=327.750 E(VDW )=590.096 E(ELEC)=-20777.675 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=100.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.670 E(kin)=53.333 temperature=3.056 | | Etotal =108.574 grad(E)=0.246 E(BOND)=34.620 E(ANGL)=38.054 | | E(DIHE)=13.817 E(IMPR)=23.408 E(VDW )=23.825 E(ELEC)=66.157 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=10.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5696.111 E(kin)=7028.061 temperature=402.765 | | Etotal =-12724.172 grad(E)=31.165 E(BOND)=2328.024 E(ANGL)=1912.457 | | E(DIHE)=2870.791 E(IMPR)=324.604 E(VDW )=694.172 E(ELEC)=-20983.077 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=108.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5687.515 E(kin)=6983.331 temperature=400.202 | | Etotal =-12670.846 grad(E)=31.318 E(BOND)=2346.678 E(ANGL)=1920.686 | | E(DIHE)=2875.341 E(IMPR)=326.304 E(VDW )=618.608 E(ELEC)=-20879.198 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=104.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.212 E(kin)=42.688 temperature=2.446 | | Etotal =43.576 grad(E)=0.214 E(BOND)=29.737 E(ANGL)=34.083 | | E(DIHE)=12.451 E(IMPR)=11.578 E(VDW )=26.512 E(ELEC)=42.138 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=9.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5577.983 E(kin)=6999.110 temperature=401.106 | | Etotal =-12577.093 grad(E)=31.425 E(BOND)=2359.563 E(ANGL)=1946.219 | | E(DIHE)=2877.740 E(IMPR)=327.388 E(VDW )=597.224 E(ELEC)=-20803.056 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=101.706 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.223 E(kin)=51.690 temperature=2.962 | | Etotal =110.661 grad(E)=0.247 E(BOND)=34.283 E(ANGL)=39.923 | | E(DIHE)=13.560 E(IMPR)=21.092 E(VDW )=27.456 E(ELEC)=75.226 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=10.117 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.00726 0.02022 0.05645 ang. mom. [amu A/ps] : 22294.09249 285429.07496-136839.15343 kin. ener. [Kcal/mol] : 1.27584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-6156.741 E(kin)=6423.845 temperature=368.139 | | Etotal =-12580.586 grad(E)=31.013 E(BOND)=2289.243 E(ANGL)=1964.983 | | E(DIHE)=2870.791 E(IMPR)=454.446 E(VDW )=694.172 E(ELEC)=-20983.077 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=108.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6489.150 E(kin)=6529.643 temperature=374.202 | | Etotal =-13018.794 grad(E)=30.130 E(BOND)=2239.503 E(ANGL)=1787.040 | | E(DIHE)=2862.179 E(IMPR)=330.723 E(VDW )=615.895 E(ELEC)=-20975.958 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=109.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6368.119 E(kin)=6585.292 temperature=377.391 | | Etotal =-12953.411 grad(E)=30.272 E(BOND)=2244.394 E(ANGL)=1844.875 | | E(DIHE)=2873.197 E(IMPR)=350.499 E(VDW )=588.578 E(ELEC)=-20974.272 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=102.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.108 E(kin)=53.401 temperature=3.060 | | Etotal =109.703 grad(E)=0.328 E(BOND)=31.398 E(ANGL)=36.626 | | E(DIHE)=9.722 E(IMPR)=31.415 E(VDW )=38.235 E(ELEC)=50.363 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6650.965 E(kin)=6644.488 temperature=380.783 | | Etotal =-13295.454 grad(E)=29.587 E(BOND)=2252.038 E(ANGL)=1724.257 | | E(DIHE)=2861.306 E(IMPR)=318.893 E(VDW )=552.788 E(ELEC)=-21125.804 | | E(HARM)=0.000 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=109.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6548.182 E(kin)=6565.814 temperature=376.275 | | Etotal =-13113.996 grad(E)=30.126 E(BOND)=2233.657 E(ANGL)=1815.580 | | E(DIHE)=2872.375 E(IMPR)=337.403 E(VDW )=669.152 E(ELEC)=-21158.842 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=101.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.999 E(kin)=36.648 temperature=2.100 | | Etotal =66.083 grad(E)=0.303 E(BOND)=22.128 E(ANGL)=37.781 | | E(DIHE)=4.846 E(IMPR)=14.119 E(VDW )=57.920 E(ELEC)=85.870 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=9.038 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6458.151 E(kin)=6575.553 temperature=376.833 | | Etotal =-13033.703 grad(E)=30.199 E(BOND)=2239.026 E(ANGL)=1830.228 | | E(DIHE)=2872.786 E(IMPR)=343.951 E(VDW )=628.865 E(ELEC)=-21066.557 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=102.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.448 E(kin)=46.821 temperature=2.683 | | Etotal =121.028 grad(E)=0.324 E(BOND)=27.687 E(ANGL)=39.987 | | E(DIHE)=7.692 E(IMPR)=25.219 E(VDW )=63.493 E(ELEC)=116.067 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=8.283 | | 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 749280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6653.574 E(kin)=6584.216 temperature=377.329 | | Etotal =-13237.790 grad(E)=29.748 E(BOND)=2199.442 E(ANGL)=1841.675 | | E(DIHE)=2861.707 E(IMPR)=343.379 E(VDW )=615.032 E(ELEC)=-21212.762 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=100.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6636.577 E(kin)=6541.718 temperature=374.894 | | Etotal =-13178.295 grad(E)=30.068 E(BOND)=2220.100 E(ANGL)=1822.802 | | E(DIHE)=2866.379 E(IMPR)=320.601 E(VDW )=608.826 E(ELEC)=-21141.339 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=109.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.273 E(kin)=38.198 temperature=2.189 | | Etotal =40.250 grad(E)=0.257 E(BOND)=32.977 E(ANGL)=30.206 | | E(DIHE)=5.761 E(IMPR)=13.998 E(VDW )=32.881 E(ELEC)=42.420 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=6.253 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6517.626 E(kin)=6564.275 temperature=376.186 | | Etotal =-13081.901 grad(E)=30.155 E(BOND)=2232.717 E(ANGL)=1827.752 | | E(DIHE)=2870.650 E(IMPR)=336.168 E(VDW )=622.185 E(ELEC)=-21091.484 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=104.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.265 E(kin)=46.928 temperature=2.689 | | Etotal =122.275 grad(E)=0.310 E(BOND)=30.873 E(ANGL)=37.180 | | E(DIHE)=7.722 E(IMPR)=24.708 E(VDW )=56.011 E(ELEC)=104.036 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=8.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6700.705 E(kin)=6582.562 temperature=377.234 | | Etotal =-13283.267 grad(E)=30.148 E(BOND)=2222.611 E(ANGL)=1807.693 | | E(DIHE)=2910.032 E(IMPR)=318.005 E(VDW )=716.949 E(ELEC)=-21364.973 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=94.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6704.594 E(kin)=6551.320 temperature=375.444 | | Etotal =-13255.914 grad(E)=29.962 E(BOND)=2215.624 E(ANGL)=1804.846 | | E(DIHE)=2892.003 E(IMPR)=318.678 E(VDW )=639.675 E(ELEC)=-21241.405 | | E(HARM)=0.000 E(CDIH)=15.975 E(NCS )=0.000 E(NOE )=98.691 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.163 E(kin)=43.422 temperature=2.488 | | Etotal =43.336 grad(E)=0.232 E(BOND)=30.253 E(ANGL)=36.725 | | E(DIHE)=15.712 E(IMPR)=5.729 E(VDW )=49.666 E(ELEC)=66.794 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6564.368 E(kin)=6561.036 temperature=376.001 | | Etotal =-13125.404 grad(E)=30.107 E(BOND)=2228.444 E(ANGL)=1822.026 | | E(DIHE)=2875.988 E(IMPR)=331.795 E(VDW )=626.558 E(ELEC)=-21128.965 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=103.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.243 E(kin)=46.417 temperature=2.660 | | Etotal =131.759 grad(E)=0.304 E(BOND)=31.598 E(ANGL)=38.371 | | E(DIHE)=13.854 E(IMPR)=22.878 E(VDW )=55.018 E(ELEC)=115.963 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=8.063 | | E(COUP)=0.000 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.01641 0.01787 -0.02086 ang. mom. [amu A/ps] : -25139.23567-120147.18284 -48519.80157 kin. ener. [Kcal/mol] : 0.35817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-7079.686 E(kin)=6060.743 temperature=347.330 | | Etotal =-13140.429 grad(E)=30.068 E(BOND)=2185.397 E(ANGL)=1860.542 | | E(DIHE)=2910.032 E(IMPR)=445.207 E(VDW )=716.949 E(ELEC)=-21364.973 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=94.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7547.851 E(kin)=6129.645 temperature=351.279 | | Etotal =-13677.496 grad(E)=29.060 E(BOND)=2118.036 E(ANGL)=1714.795 | | E(DIHE)=2872.643 E(IMPR)=312.591 E(VDW )=710.711 E(ELEC)=-21523.514 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=98.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7369.829 E(kin)=6164.990 temperature=353.304 | | Etotal =-13534.819 grad(E)=29.254 E(BOND)=2154.249 E(ANGL)=1735.382 | | E(DIHE)=2895.172 E(IMPR)=339.642 E(VDW )=728.491 E(ELEC)=-21500.762 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=98.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.358 E(kin)=54.068 temperature=3.099 | | Etotal =142.095 grad(E)=0.258 E(BOND)=45.994 E(ANGL)=32.624 | | E(DIHE)=20.287 E(IMPR)=30.166 E(VDW )=13.691 E(ELEC)=61.239 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=3.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7635.814 E(kin)=6065.828 temperature=347.621 | | Etotal =-13701.642 grad(E)=29.066 E(BOND)=2119.553 E(ANGL)=1700.842 | | E(DIHE)=2865.965 E(IMPR)=296.202 E(VDW )=690.651 E(ELEC)=-21494.068 | | E(HARM)=0.000 E(CDIH)=14.542 E(NCS )=0.000 E(NOE )=104.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7602.639 E(kin)=6117.478 temperature=350.581 | | Etotal =-13720.117 grad(E)=28.973 E(BOND)=2128.109 E(ANGL)=1692.944 | | E(DIHE)=2879.345 E(IMPR)=307.995 E(VDW )=726.439 E(ELEC)=-21576.388 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=106.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.218 E(kin)=40.103 temperature=2.298 | | Etotal =41.856 grad(E)=0.161 E(BOND)=37.057 E(ANGL)=27.264 | | E(DIHE)=8.181 E(IMPR)=12.262 E(VDW )=31.508 E(ELEC)=36.065 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7486.234 E(kin)=6141.234 temperature=351.943 | | Etotal =-13627.468 grad(E)=29.114 E(BOND)=2141.179 E(ANGL)=1714.163 | | E(DIHE)=2887.259 E(IMPR)=323.818 E(VDW )=727.465 E(ELEC)=-21538.575 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=102.118 | | 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)=162.502 E(kin)=53.199 temperature=3.049 | | Etotal =139.841 grad(E)=0.257 E(BOND)=43.763 E(ANGL)=36.798 | | E(DIHE)=17.374 E(IMPR)=27.938 E(VDW )=24.314 E(ELEC)=62.891 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=5.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7730.682 E(kin)=6153.991 temperature=352.674 | | Etotal =-13884.673 grad(E)=28.271 E(BOND)=2042.416 E(ANGL)=1681.985 | | E(DIHE)=2871.221 E(IMPR)=297.514 E(VDW )=719.897 E(ELEC)=-21611.442 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=97.857 | | 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)=-7657.930 E(kin)=6119.230 temperature=350.682 | | Etotal =-13777.159 grad(E)=28.855 E(BOND)=2126.609 E(ANGL)=1685.468 | | E(DIHE)=2871.108 E(IMPR)=320.555 E(VDW )=707.711 E(ELEC)=-21605.049 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=100.641 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.835 E(kin)=41.208 temperature=2.362 | | Etotal =53.215 grad(E)=0.245 E(BOND)=35.983 E(ANGL)=25.722 | | E(DIHE)=7.352 E(IMPR)=17.322 E(VDW )=25.781 E(ELEC)=37.242 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7543.466 E(kin)=6133.899 temperature=351.522 | | Etotal =-13677.365 grad(E)=29.028 E(BOND)=2136.322 E(ANGL)=1704.598 | | E(DIHE)=2881.875 E(IMPR)=322.731 E(VDW )=720.880 E(ELEC)=-21560.733 | | E(HARM)=0.000 E(CDIH)=15.336 E(NCS )=0.000 E(NOE )=101.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.310 E(kin)=50.601 temperature=2.900 | | Etotal =137.696 grad(E)=0.281 E(BOND)=41.899 E(ANGL)=36.142 | | E(DIHE)=16.650 E(IMPR)=24.955 E(VDW )=26.503 E(ELEC)=63.884 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=5.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7763.603 E(kin)=6116.534 temperature=350.527 | | Etotal =-13880.136 grad(E)=28.758 E(BOND)=2091.353 E(ANGL)=1700.668 | | E(DIHE)=2867.752 E(IMPR)=335.152 E(VDW )=830.626 E(ELEC)=-21821.601 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=102.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7729.518 E(kin)=6111.643 temperature=350.247 | | Etotal =-13841.161 grad(E)=28.816 E(BOND)=2120.829 E(ANGL)=1672.171 | | E(DIHE)=2867.216 E(IMPR)=307.861 E(VDW )=780.558 E(ELEC)=-21700.372 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=95.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.737 E(kin)=39.840 temperature=2.283 | | Etotal =47.206 grad(E)=0.264 E(BOND)=37.886 E(ANGL)=33.930 | | E(DIHE)=10.375 E(IMPR)=12.459 E(VDW )=48.892 E(ELEC)=68.417 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7589.979 E(kin)=6128.335 temperature=351.204 | | Etotal =-13718.314 grad(E)=28.975 E(BOND)=2132.449 E(ANGL)=1696.491 | | E(DIHE)=2878.210 E(IMPR)=319.013 E(VDW )=735.800 E(ELEC)=-21595.643 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=99.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.052 E(kin)=49.092 temperature=2.813 | | Etotal =140.740 grad(E)=0.292 E(BOND)=41.479 E(ANGL)=38.271 | | E(DIHE)=16.587 E(IMPR)=23.395 E(VDW )=42.334 E(ELEC)=88.810 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.04437 0.00218 0.03954 ang. mom. [amu A/ps] :-353402.66245 -86319.91790 118691.00823 kin. ener. [Kcal/mol] : 1.23728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-8055.932 E(kin)=5671.201 temperature=325.006 | | Etotal =-13727.133 grad(E)=28.811 E(BOND)=2057.307 E(ANGL)=1753.657 | | E(DIHE)=2867.752 E(IMPR)=469.212 E(VDW )=830.626 E(ELEC)=-21821.601 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=102.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8506.168 E(kin)=5752.195 temperature=329.648 | | Etotal =-14258.363 grad(E)=27.437 E(BOND)=1957.647 E(ANGL)=1623.567 | | E(DIHE)=2906.626 E(IMPR)=306.561 E(VDW )=801.881 E(ELEC)=-21959.242 | | E(HARM)=0.000 E(CDIH)=16.859 E(NCS )=0.000 E(NOE )=87.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8361.762 E(kin)=5726.675 temperature=328.185 | | Etotal =-14088.437 grad(E)=28.244 E(BOND)=2036.106 E(ANGL)=1618.191 | | E(DIHE)=2886.993 E(IMPR)=338.751 E(VDW )=782.608 E(ELEC)=-21864.069 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=96.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.218 E(kin)=56.168 temperature=3.219 | | Etotal =126.466 grad(E)=0.366 E(BOND)=43.841 E(ANGL)=42.221 | | E(DIHE)=11.233 E(IMPR)=34.391 E(VDW )=27.543 E(ELEC)=51.853 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=6.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8652.062 E(kin)=5653.670 temperature=324.001 | | Etotal =-14305.732 grad(E)=27.932 E(BOND)=2007.589 E(ANGL)=1588.185 | | E(DIHE)=2877.269 E(IMPR)=290.054 E(VDW )=876.441 E(ELEC)=-22049.066 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=94.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8611.885 E(kin)=5687.481 temperature=325.939 | | Etotal =-14299.366 grad(E)=27.988 E(BOND)=2021.524 E(ANGL)=1589.040 | | E(DIHE)=2895.959 E(IMPR)=304.527 E(VDW )=847.251 E(ELEC)=-22072.536 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=99.995 | | 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)=63.419 E(kin)=38.994 temperature=2.235 | | Etotal =64.939 grad(E)=0.292 E(BOND)=34.628 E(ANGL)=28.598 | | E(DIHE)=13.076 E(IMPR)=10.718 E(VDW )=19.023 E(ELEC)=56.078 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8486.824 E(kin)=5707.078 temperature=327.062 | | Etotal =-14193.902 grad(E)=28.116 E(BOND)=2028.815 E(ANGL)=1603.615 | | E(DIHE)=2891.476 E(IMPR)=321.639 E(VDW )=814.929 E(ELEC)=-21968.302 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=98.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.543 E(kin)=52.170 temperature=2.990 | | Etotal =145.699 grad(E)=0.355 E(BOND)=40.171 E(ANGL)=38.893 | | E(DIHE)=12.988 E(IMPR)=30.686 E(VDW )=40.061 E(ELEC)=117.394 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8716.218 E(kin)=5731.214 temperature=328.445 | | Etotal =-14447.432 grad(E)=27.769 E(BOND)=1948.287 E(ANGL)=1590.104 | | E(DIHE)=2850.997 E(IMPR)=308.775 E(VDW )=909.866 E(ELEC)=-22162.104 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=96.315 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8692.921 E(kin)=5681.578 temperature=325.601 | | Etotal =-14374.498 grad(E)=27.902 E(BOND)=2008.577 E(ANGL)=1604.383 | | E(DIHE)=2862.596 E(IMPR)=293.620 E(VDW )=866.671 E(ELEC)=-22128.276 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=103.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.379 E(kin)=36.818 temperature=2.110 | | Etotal =40.849 grad(E)=0.193 E(BOND)=47.942 E(ANGL)=21.914 | | E(DIHE)=4.961 E(IMPR)=11.342 E(VDW )=33.482 E(ELEC)=58.494 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.500 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8555.523 E(kin)=5698.578 temperature=326.575 | | Etotal =-14254.100 grad(E)=28.045 E(BOND)=2022.069 E(ANGL)=1603.871 | | E(DIHE)=2881.850 E(IMPR)=312.299 E(VDW )=832.177 E(ELEC)=-22021.627 | | E(HARM)=0.000 E(CDIH)=15.211 E(NCS )=0.000 E(NOE )=100.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.422 E(kin)=49.100 temperature=2.814 | | Etotal =148.176 grad(E)=0.327 E(BOND)=43.966 E(ANGL)=34.185 | | E(DIHE)=17.493 E(IMPR)=29.070 E(VDW )=45.150 E(ELEC)=126.551 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=6.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8753.138 E(kin)=5639.763 temperature=323.204 | | Etotal =-14392.901 grad(E)=28.139 E(BOND)=2015.647 E(ANGL)=1570.106 | | E(DIHE)=2880.214 E(IMPR)=304.013 E(VDW )=856.749 E(ELEC)=-22159.025 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=117.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8739.390 E(kin)=5674.107 temperature=325.173 | | Etotal =-14413.497 grad(E)=27.842 E(BOND)=2008.850 E(ANGL)=1599.580 | | E(DIHE)=2871.591 E(IMPR)=308.660 E(VDW )=868.762 E(ELEC)=-22192.723 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=108.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.009 E(kin)=34.399 temperature=1.971 | | Etotal =35.189 grad(E)=0.195 E(BOND)=32.124 E(ANGL)=22.133 | | E(DIHE)=13.781 E(IMPR)=9.735 E(VDW )=25.222 E(ELEC)=34.174 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8601.490 E(kin)=5692.460 temperature=326.224 | | Etotal =-14293.950 grad(E)=27.994 E(BOND)=2018.764 E(ANGL)=1602.799 | | E(DIHE)=2879.285 E(IMPR)=311.389 E(VDW )=841.323 E(ELEC)=-22064.401 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=102.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.841 E(kin)=47.077 temperature=2.698 | | Etotal =146.767 grad(E)=0.312 E(BOND)=41.719 E(ANGL)=31.661 | | E(DIHE)=17.225 E(IMPR)=25.690 E(VDW )=44.033 E(ELEC)=133.387 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.02469 0.04055 -0.07186 ang. mom. [amu A/ps] : -59123.16236-128172.85802 -23229.67051 kin. ener. [Kcal/mol] : 2.59480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-8990.805 E(kin)=5270.854 temperature=302.063 | | Etotal =-14261.659 grad(E)=28.295 E(BOND)=1980.546 E(ANGL)=1617.719 | | E(DIHE)=2880.214 E(IMPR)=422.743 E(VDW )=856.749 E(ELEC)=-22159.025 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=117.455 | | 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 761153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9569.793 E(kin)=5278.409 temperature=302.496 | | Etotal =-14848.202 grad(E)=27.206 E(BOND)=1915.046 E(ANGL)=1515.716 | | E(DIHE)=2859.642 E(IMPR)=310.117 E(VDW )=896.884 E(ELEC)=-22460.614 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=103.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9375.260 E(kin)=5306.141 temperature=304.085 | | Etotal =-14681.402 grad(E)=27.234 E(BOND)=1976.137 E(ANGL)=1518.882 | | E(DIHE)=2875.699 E(IMPR)=315.722 E(VDW )=817.707 E(ELEC)=-22302.960 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=104.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.045 E(kin)=51.639 temperature=2.959 | | Etotal =150.350 grad(E)=0.285 E(BOND)=37.991 E(ANGL)=28.968 | | E(DIHE)=7.923 E(IMPR)=27.564 E(VDW )=36.946 E(ELEC)=88.880 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=6.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9705.078 E(kin)=5228.194 temperature=299.618 | | Etotal =-14933.272 grad(E)=27.028 E(BOND)=1933.043 E(ANGL)=1474.719 | | E(DIHE)=2894.776 E(IMPR)=275.139 E(VDW )=949.867 E(ELEC)=-22566.389 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=94.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9658.432 E(kin)=5250.005 temperature=300.868 | | Etotal =-14908.437 grad(E)=26.895 E(BOND)=1944.191 E(ANGL)=1473.266 | | E(DIHE)=2876.915 E(IMPR)=296.241 E(VDW )=895.037 E(ELEC)=-22514.285 | | E(HARM)=0.000 E(CDIH)=16.113 E(NCS )=0.000 E(NOE )=104.085 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.024 E(kin)=32.415 temperature=1.858 | | Etotal =36.298 grad(E)=0.256 E(BOND)=29.534 E(ANGL)=22.420 | | E(DIHE)=13.106 E(IMPR)=13.393 E(VDW )=29.514 E(ELEC)=33.994 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9516.846 E(kin)=5278.073 temperature=302.477 | | Etotal =-14794.920 grad(E)=27.065 E(BOND)=1960.164 E(ANGL)=1496.074 | | E(DIHE)=2876.307 E(IMPR)=305.982 E(VDW )=856.372 E(ELEC)=-22408.622 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=104.306 | | E(COUP)=0.000 E(CARB)=0.000 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)=192.781 E(kin)=51.444 temperature=2.948 | | Etotal =157.632 grad(E)=0.319 E(BOND)=37.589 E(ANGL)=34.513 | | E(DIHE)=10.846 E(IMPR)=23.759 E(VDW )=51.118 E(ELEC)=125.269 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9864.506 E(kin)=5296.971 temperature=303.560 | | Etotal =-15161.478 grad(E)=26.662 E(BOND)=1900.750 E(ANGL)=1448.978 | | E(DIHE)=2866.734 E(IMPR)=302.692 E(VDW )=969.128 E(ELEC)=-22746.391 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=79.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9801.730 E(kin)=5255.859 temperature=301.204 | | Etotal =-15057.589 grad(E)=26.722 E(BOND)=1926.478 E(ANGL)=1436.656 | | E(DIHE)=2880.935 E(IMPR)=296.284 E(VDW )=963.680 E(ELEC)=-22674.097 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=99.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.801 E(kin)=29.337 temperature=1.681 | | Etotal =43.270 grad(E)=0.141 E(BOND)=28.381 E(ANGL)=28.378 | | E(DIHE)=7.052 E(IMPR)=12.790 E(VDW )=23.544 E(ELEC)=39.272 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=8.028 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9611.807 E(kin)=5270.668 temperature=302.052 | | Etotal =-14882.476 grad(E)=26.950 E(BOND)=1948.935 E(ANGL)=1476.268 | | E(DIHE)=2877.850 E(IMPR)=302.749 E(VDW )=892.141 E(ELEC)=-22497.114 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=102.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.181 E(kin)=46.485 temperature=2.664 | | Etotal =180.337 grad(E)=0.317 E(BOND)=38.244 E(ANGL)=42.977 | | E(DIHE)=9.988 E(IMPR)=21.254 E(VDW )=66.975 E(ELEC)=163.209 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=7.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9868.108 E(kin)=5245.169 temperature=300.591 | | Etotal =-15113.277 grad(E)=26.716 E(BOND)=1971.991 E(ANGL)=1446.094 | | E(DIHE)=2869.504 E(IMPR)=282.521 E(VDW )=974.161 E(ELEC)=-22766.575 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=98.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9925.472 E(kin)=5233.834 temperature=299.941 | | Etotal =-15159.306 grad(E)=26.619 E(BOND)=1925.545 E(ANGL)=1427.366 | | E(DIHE)=2875.781 E(IMPR)=296.092 E(VDW )=946.675 E(ELEC)=-22739.395 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=95.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.431 E(kin)=40.447 temperature=2.318 | | Etotal =48.513 grad(E)=0.120 E(BOND)=29.806 E(ANGL)=25.270 | | E(DIHE)=5.459 E(IMPR)=12.177 E(VDW )=30.569 E(ELEC)=35.464 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=8.323 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9690.224 E(kin)=5261.460 temperature=301.525 | | Etotal =-14951.683 grad(E)=26.867 E(BOND)=1943.088 E(ANGL)=1464.043 | | E(DIHE)=2877.332 E(IMPR)=301.085 E(VDW )=905.775 E(ELEC)=-22557.684 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=101.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.307 E(kin)=47.791 temperature=2.739 | | Etotal =198.365 grad(E)=0.316 E(BOND)=37.705 E(ANGL)=44.647 | | E(DIHE)=9.115 E(IMPR)=19.601 E(VDW )=64.463 E(ELEC)=176.914 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=8.036 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.03400 -0.00506 -0.05807 ang. mom. [amu A/ps] : -97483.08788 77982.88040-265688.81160 kin. ener. [Kcal/mol] : 1.59270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-10177.912 E(kin)=4833.787 temperature=277.015 | | Etotal =-15011.700 grad(E)=26.870 E(BOND)=1940.056 E(ANGL)=1490.266 | | E(DIHE)=2869.504 E(IMPR)=371.861 E(VDW )=974.161 E(ELEC)=-22766.575 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=98.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10717.666 E(kin)=4777.436 temperature=273.786 | | Etotal =-15495.102 grad(E)=26.172 E(BOND)=1867.300 E(ANGL)=1353.734 | | E(DIHE)=2882.056 E(IMPR)=293.144 E(VDW )=887.912 E(ELEC)=-22891.168 | | E(HARM)=0.000 E(CDIH)=17.525 E(NCS )=0.000 E(NOE )=94.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10544.519 E(kin)=4863.299 temperature=278.707 | | Etotal =-15407.818 grad(E)=26.308 E(BOND)=1873.821 E(ANGL)=1378.500 | | E(DIHE)=2880.639 E(IMPR)=287.740 E(VDW )=921.320 E(ELEC)=-22858.630 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=96.940 | | 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)=175.739 E(kin)=51.536 temperature=2.953 | | Etotal =138.260 grad(E)=0.253 E(BOND)=25.488 E(ANGL)=27.840 | | E(DIHE)=8.434 E(IMPR)=20.379 E(VDW )=37.299 E(ELEC)=50.930 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=6.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10841.125 E(kin)=4865.761 temperature=278.848 | | Etotal =-15706.887 grad(E)=25.746 E(BOND)=1859.842 E(ANGL)=1343.888 | | E(DIHE)=2889.193 E(IMPR)=269.810 E(VDW )=1089.599 E(ELEC)=-23268.953 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=94.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10776.687 E(kin)=4815.474 temperature=275.966 | | Etotal =-15592.161 grad(E)=26.017 E(BOND)=1851.738 E(ANGL)=1348.648 | | E(DIHE)=2885.262 E(IMPR)=269.899 E(VDW )=1036.058 E(ELEC)=-23098.356 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=101.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.198 E(kin)=22.539 temperature=1.292 | | Etotal =41.046 grad(E)=0.193 E(BOND)=19.575 E(ANGL)=20.828 | | E(DIHE)=6.128 E(IMPR)=9.952 E(VDW )=82.127 E(ELEC)=124.884 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10660.603 E(kin)=4839.386 temperature=277.336 | | Etotal =-15499.989 grad(E)=26.162 E(BOND)=1862.779 E(ANGL)=1363.574 | | E(DIHE)=2882.951 E(IMPR)=278.819 E(VDW )=978.689 E(ELEC)=-22978.493 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=99.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.664 E(kin)=46.409 temperature=2.660 | | Etotal =137.462 grad(E)=0.268 E(BOND)=25.265 E(ANGL)=28.761 | | E(DIHE)=7.726 E(IMPR)=18.351 E(VDW )=85.786 E(ELEC)=153.173 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10878.851 E(kin)=4793.748 temperature=274.721 | | Etotal =-15672.600 grad(E)=25.930 E(BOND)=1846.230 E(ANGL)=1364.203 | | E(DIHE)=2865.402 E(IMPR)=270.149 E(VDW )=1036.561 E(ELEC)=-23184.339 | | E(HARM)=0.000 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=110.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10887.967 E(kin)=4802.031 temperature=275.196 | | Etotal =-15689.998 grad(E)=25.902 E(BOND)=1845.013 E(ANGL)=1333.084 | | E(DIHE)=2879.036 E(IMPR)=263.055 E(VDW )=1052.349 E(ELEC)=-23180.509 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=102.632 | | 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)=14.642 E(kin)=29.267 temperature=1.677 | | Etotal =27.928 grad(E)=0.186 E(BOND)=20.831 E(ANGL)=27.649 | | E(DIHE)=8.149 E(IMPR)=8.911 E(VDW )=27.864 E(ELEC)=30.485 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=8.874 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10736.391 E(kin)=4826.935 temperature=276.623 | | Etotal =-15563.326 grad(E)=26.075 E(BOND)=1856.857 E(ANGL)=1353.410 | | E(DIHE)=2881.646 E(IMPR)=273.565 E(VDW )=1003.243 E(ELEC)=-23045.831 | | E(HARM)=0.000 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=100.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.649 E(kin)=45.072 temperature=2.583 | | Etotal =144.500 grad(E)=0.273 E(BOND)=25.305 E(ANGL)=31.826 | | E(DIHE)=8.083 E(IMPR)=17.499 E(VDW )=79.816 E(ELEC)=158.177 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=7.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10847.160 E(kin)=4802.541 temperature=275.225 | | Etotal =-15649.701 grad(E)=26.217 E(BOND)=1875.684 E(ANGL)=1334.164 | | E(DIHE)=2860.201 E(IMPR)=269.134 E(VDW )=987.916 E(ELEC)=-23101.793 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=113.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10858.933 E(kin)=4795.893 temperature=274.844 | | Etotal =-15654.826 grad(E)=25.917 E(BOND)=1846.967 E(ANGL)=1335.212 | | E(DIHE)=2865.147 E(IMPR)=267.531 E(VDW )=1072.022 E(ELEC)=-23160.999 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=105.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.391 E(kin)=28.803 temperature=1.651 | | Etotal =30.553 grad(E)=0.268 E(BOND)=24.450 E(ANGL)=23.936 | | E(DIHE)=6.708 E(IMPR)=12.429 E(VDW )=35.965 E(ELEC)=44.583 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=9.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10767.027 E(kin)=4819.174 temperature=276.178 | | Etotal =-15586.201 grad(E)=26.036 E(BOND)=1854.385 E(ANGL)=1348.861 | | E(DIHE)=2877.521 E(IMPR)=272.056 E(VDW )=1020.437 E(ELEC)=-23074.623 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=101.618 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.042 E(kin)=43.723 temperature=2.506 | | Etotal =132.149 grad(E)=0.280 E(BOND)=25.457 E(ANGL)=31.064 | | E(DIHE)=10.549 E(IMPR)=16.586 E(VDW )=77.384 E(ELEC)=147.475 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=8.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.03561 0.00217 -0.01344 ang. mom. [amu A/ps] : -90115.63474 -14040.18576 -78289.63395 kin. ener. [Kcal/mol] : 0.50835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-11143.204 E(kin)=4406.009 temperature=252.500 | | Etotal =-15549.213 grad(E)=26.575 E(BOND)=1848.638 E(ANGL)=1375.364 | | E(DIHE)=2860.201 E(IMPR)=355.468 E(VDW )=987.916 E(ELEC)=-23101.793 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=113.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11773.480 E(kin)=4443.786 temperature=254.665 | | Etotal =-16217.266 grad(E)=25.033 E(BOND)=1679.224 E(ANGL)=1273.286 | | E(DIHE)=2865.741 E(IMPR)=255.275 E(VDW )=1029.713 E(ELEC)=-23439.518 | | E(HARM)=0.000 E(CDIH)=12.349 E(NCS )=0.000 E(NOE )=106.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11531.568 E(kin)=4440.175 temperature=254.458 | | Etotal =-15971.743 grad(E)=25.420 E(BOND)=1746.064 E(ANGL)=1295.804 | | E(DIHE)=2858.251 E(IMPR)=269.738 E(VDW )=1026.761 E(ELEC)=-23284.731 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=103.611 | | 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 50 steps ----------------------- | E(kin)+E(total)=175.778 E(kin)=49.565 temperature=2.840 | | Etotal =149.316 grad(E)=0.302 E(BOND)=34.489 E(ANGL)=27.535 | | E(DIHE)=7.163 E(IMPR)=19.609 E(VDW )=27.905 E(ELEC)=115.003 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11863.978 E(kin)=4350.849 temperature=249.339 | | Etotal =-16214.827 grad(E)=24.961 E(BOND)=1706.849 E(ANGL)=1274.144 | | E(DIHE)=2875.481 E(IMPR)=256.210 E(VDW )=1117.536 E(ELEC)=-23565.581 | | E(HARM)=0.000 E(CDIH)=16.940 E(NCS )=0.000 E(NOE )=103.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11858.192 E(kin)=4370.480 temperature=250.464 | | Etotal =-16228.671 grad(E)=24.947 E(BOND)=1716.767 E(ANGL)=1261.735 | | E(DIHE)=2869.421 E(IMPR)=249.290 E(VDW )=1084.006 E(ELEC)=-23521.628 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=98.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.788 E(kin)=31.799 temperature=1.822 | | Etotal =32.070 grad(E)=0.170 E(BOND)=29.127 E(ANGL)=16.314 | | E(DIHE)=4.669 E(IMPR)=9.816 E(VDW )=17.832 E(ELEC)=31.683 | | E(HARM)=0.000 E(CDIH)=1.594 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11694.880 E(kin)=4405.327 temperature=252.461 | | Etotal =-16100.207 grad(E)=25.184 E(BOND)=1731.415 E(ANGL)=1278.769 | | E(DIHE)=2863.836 E(IMPR)=259.514 E(VDW )=1055.383 E(ELEC)=-23403.179 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=101.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.103 E(kin)=54.298 temperature=3.112 | | Etotal =167.824 grad(E)=0.341 E(BOND)=35.121 E(ANGL)=28.326 | | E(DIHE)=8.231 E(IMPR)=18.573 E(VDW )=36.981 E(ELEC)=145.412 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11906.409 E(kin)=4377.307 temperature=250.855 | | Etotal =-16283.715 grad(E)=24.807 E(BOND)=1658.016 E(ANGL)=1293.588 | | E(DIHE)=2875.344 E(IMPR)=253.728 E(VDW )=1127.539 E(ELEC)=-23595.686 | | E(HARM)=0.000 E(CDIH)=13.275 E(NCS )=0.000 E(NOE )=90.479 | | 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)=-11913.458 E(kin)=4369.073 temperature=250.384 | | Etotal =-16282.531 grad(E)=24.803 E(BOND)=1703.215 E(ANGL)=1248.251 | | E(DIHE)=2870.091 E(IMPR)=252.548 E(VDW )=1103.803 E(ELEC)=-23577.189 | | E(HARM)=0.000 E(CDIH)=12.466 E(NCS )=0.000 E(NOE )=104.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.126 E(kin)=33.511 temperature=1.920 | | Etotal =30.387 grad(E)=0.126 E(BOND)=28.022 E(ANGL)=29.128 | | E(DIHE)=5.672 E(IMPR)=8.494 E(VDW )=25.337 E(ELEC)=24.307 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=5.426 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11767.739 E(kin)=4393.243 temperature=251.769 | | Etotal =-16160.982 grad(E)=25.057 E(BOND)=1722.015 E(ANGL)=1268.596 | | E(DIHE)=2865.921 E(IMPR)=257.192 E(VDW )=1071.523 E(ELEC)=-23461.182 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=102.196 | | E(COUP)=0.000 E(CARB)=0.000 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)=197.664 E(kin)=51.302 temperature=2.940 | | Etotal =162.701 grad(E)=0.339 E(BOND)=35.508 E(ANGL)=32.011 | | E(DIHE)=8.037 E(IMPR)=16.273 E(VDW )=40.580 E(ELEC)=144.991 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=6.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11955.402 E(kin)=4392.405 temperature=251.721 | | Etotal =-16347.807 grad(E)=24.533 E(BOND)=1704.944 E(ANGL)=1274.482 | | E(DIHE)=2878.299 E(IMPR)=249.923 E(VDW )=1048.614 E(ELEC)=-23617.152 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=102.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11927.548 E(kin)=4367.933 temperature=250.318 | | Etotal =-16295.482 grad(E)=24.792 E(BOND)=1699.839 E(ANGL)=1264.691 | | E(DIHE)=2866.829 E(IMPR)=258.178 E(VDW )=1087.718 E(ELEC)=-23583.552 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=98.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.838 E(kin)=22.112 temperature=1.267 | | Etotal =27.054 grad(E)=0.148 E(BOND)=23.688 E(ANGL)=21.266 | | E(DIHE)=7.633 E(IMPR)=10.539 E(VDW )=24.072 E(ELEC)=23.988 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11807.691 E(kin)=4386.915 temperature=251.406 | | Etotal =-16194.607 grad(E)=24.991 E(BOND)=1716.471 E(ANGL)=1267.620 | | E(DIHE)=2866.148 E(IMPR)=257.439 E(VDW )=1075.572 E(ELEC)=-23491.775 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=101.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.789 E(kin)=47.077 temperature=2.698 | | Etotal =153.064 grad(E)=0.324 E(BOND)=34.323 E(ANGL)=29.739 | | E(DIHE)=7.947 E(IMPR)=15.052 E(VDW )=37.803 E(ELEC)=136.815 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=6.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.01968 -0.00211 -0.00132 ang. mom. [amu A/ps] :-138165.86929 84587.78305 96099.92074 kin. ener. [Kcal/mol] : 0.13765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-12356.666 E(kin)=3895.370 temperature=223.236 | | Etotal =-16252.036 grad(E)=25.045 E(BOND)=1680.075 E(ANGL)=1317.239 | | E(DIHE)=2878.299 E(IMPR)=327.805 E(VDW )=1048.614 E(ELEC)=-23617.152 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=102.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12799.228 E(kin)=3960.454 temperature=226.966 | | Etotal =-16759.683 grad(E)=24.013 E(BOND)=1622.757 E(ANGL)=1156.926 | | E(DIHE)=2884.879 E(IMPR)=245.787 E(VDW )=1130.287 E(ELEC)=-23911.204 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=102.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12622.498 E(kin)=3981.546 temperature=228.175 | | Etotal =-16604.044 grad(E)=24.129 E(BOND)=1624.848 E(ANGL)=1196.676 | | E(DIHE)=2882.014 E(IMPR)=261.404 E(VDW )=1096.790 E(ELEC)=-23776.089 | | E(HARM)=0.000 E(CDIH)=12.032 E(NCS )=0.000 E(NOE )=98.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.497 E(kin)=37.218 temperature=2.133 | | Etotal =116.432 grad(E)=0.300 E(BOND)=21.389 E(ANGL)=35.831 | | E(DIHE)=4.433 E(IMPR)=12.984 E(VDW )=33.167 E(ELEC)=101.287 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=4.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12818.752 E(kin)=3889.597 temperature=222.906 | | Etotal =-16708.349 grad(E)=24.067 E(BOND)=1652.041 E(ANGL)=1108.480 | | E(DIHE)=2863.521 E(IMPR)=257.591 E(VDW )=1261.661 E(ELEC)=-23970.546 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=104.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12861.680 E(kin)=3926.739 temperature=225.034 | | Etotal =-16788.418 grad(E)=23.731 E(BOND)=1600.218 E(ANGL)=1139.713 | | E(DIHE)=2879.798 E(IMPR)=241.086 E(VDW )=1167.734 E(ELEC)=-23934.396 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=105.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.792 E(kin)=34.755 temperature=1.992 | | Etotal =38.415 grad(E)=0.226 E(BOND)=24.504 E(ANGL)=21.891 | | E(DIHE)=8.678 E(IMPR)=6.534 E(VDW )=32.782 E(ELEC)=37.751 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=6.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12742.089 E(kin)=3954.142 temperature=226.605 | | Etotal =-16696.231 grad(E)=23.930 E(BOND)=1612.533 E(ANGL)=1168.195 | | E(DIHE)=2880.906 E(IMPR)=251.245 E(VDW )=1132.262 E(ELEC)=-23855.242 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=102.035 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.772 E(kin)=45.249 temperature=2.593 | | Etotal =126.548 grad(E)=0.332 E(BOND)=26.088 E(ANGL)=41.143 | | E(DIHE)=6.979 E(IMPR)=14.452 E(VDW )=48.431 E(ELEC)=110.034 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=6.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12985.986 E(kin)=3913.321 temperature=224.265 | | Etotal =-16899.306 grad(E)=23.675 E(BOND)=1575.639 E(ANGL)=1128.219 | | E(DIHE)=2846.807 E(IMPR)=241.547 E(VDW )=1213.699 E(ELEC)=-24029.973 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=110.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12900.073 E(kin)=3947.450 temperature=226.221 | | Etotal =-16847.523 grad(E)=23.667 E(BOND)=1610.337 E(ANGL)=1153.852 | | E(DIHE)=2856.383 E(IMPR)=231.238 E(VDW )=1244.183 E(ELEC)=-24061.106 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=106.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.795 E(kin)=30.204 temperature=1.731 | | Etotal =68.523 grad(E)=0.184 E(BOND)=25.764 E(ANGL)=22.033 | | E(DIHE)=6.219 E(IMPR)=7.833 E(VDW )=27.224 E(ELEC)=31.535 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=8.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12794.750 E(kin)=3951.911 temperature=226.477 | | Etotal =-16746.662 grad(E)=23.842 E(BOND)=1611.801 E(ANGL)=1163.414 | | E(DIHE)=2872.732 E(IMPR)=244.576 E(VDW )=1169.569 E(ELEC)=-23923.864 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=103.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.875 E(kin)=40.976 temperature=2.348 | | Etotal =131.636 grad(E)=0.316 E(BOND)=26.001 E(ANGL)=36.551 | | E(DIHE)=13.379 E(IMPR)=15.768 E(VDW )=67.782 E(ELEC)=133.495 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12941.447 E(kin)=3950.645 temperature=226.404 | | Etotal =-16892.092 grad(E)=23.829 E(BOND)=1593.137 E(ANGL)=1149.136 | | E(DIHE)=2881.561 E(IMPR)=237.893 E(VDW )=1204.272 E(ELEC)=-24069.776 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=101.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12959.912 E(kin)=3921.605 temperature=224.740 | | Etotal =-16881.517 grad(E)=23.606 E(BOND)=1604.592 E(ANGL)=1158.343 | | E(DIHE)=2863.689 E(IMPR)=239.445 E(VDW )=1245.604 E(ELEC)=-24107.037 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=102.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.408 E(kin)=23.457 temperature=1.344 | | Etotal =24.495 grad(E)=0.118 E(BOND)=19.893 E(ANGL)=21.270 | | E(DIHE)=8.854 E(IMPR)=7.183 E(VDW )=25.352 E(ELEC)=42.765 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12836.041 E(kin)=3944.335 temperature=226.043 | | Etotal =-16780.375 grad(E)=23.783 E(BOND)=1609.999 E(ANGL)=1162.146 | | E(DIHE)=2870.471 E(IMPR)=243.294 E(VDW )=1188.578 E(ELEC)=-23969.657 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=103.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.422 E(kin)=39.611 temperature=2.270 | | Etotal =128.669 grad(E)=0.298 E(BOND)=24.814 E(ANGL)=33.465 | | E(DIHE)=13.007 E(IMPR)=14.294 E(VDW )=68.487 E(ELEC)=141.824 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=7.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.00124 0.02450 0.00184 ang. mom. [amu A/ps] :-151187.17682 67073.75051 98348.39814 kin. ener. [Kcal/mol] : 0.21176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-13406.895 E(kin)=3451.963 temperature=197.826 | | Etotal =-16858.858 grad(E)=23.928 E(BOND)=1569.976 E(ANGL)=1186.269 | | E(DIHE)=2881.561 E(IMPR)=257.155 E(VDW )=1204.272 E(ELEC)=-24069.776 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=101.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13828.638 E(kin)=3511.646 temperature=201.246 | | Etotal =-17340.284 grad(E)=22.791 E(BOND)=1506.692 E(ANGL)=1074.626 | | E(DIHE)=2854.969 E(IMPR)=231.532 E(VDW )=1193.535 E(ELEC)=-24320.141 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=107.877 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13680.329 E(kin)=3542.411 temperature=203.009 | | Etotal =-17222.741 grad(E)=22.915 E(BOND)=1529.383 E(ANGL)=1094.527 | | E(DIHE)=2866.719 E(IMPR)=229.338 E(VDW )=1198.389 E(ELEC)=-24258.739 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=105.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.714 E(kin)=39.301 temperature=2.252 | | Etotal =118.515 grad(E)=0.327 E(BOND)=38.132 E(ANGL)=29.868 | | E(DIHE)=8.544 E(IMPR)=10.933 E(VDW )=10.836 E(ELEC)=87.724 | | E(HARM)=0.000 E(CDIH)=2.047 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 | ------------------------------------------------------------------------------- NBONDS: found 783238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13948.528 E(kin)=3491.872 temperature=200.113 | | Etotal =-17440.399 grad(E)=22.442 E(BOND)=1492.207 E(ANGL)=1037.425 | | E(DIHE)=2861.577 E(IMPR)=220.746 E(VDW )=1239.147 E(ELEC)=-24400.515 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=96.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13897.576 E(kin)=3503.794 temperature=200.796 | | Etotal =-17401.370 grad(E)=22.576 E(BOND)=1506.816 E(ANGL)=1055.841 | | E(DIHE)=2859.284 E(IMPR)=216.502 E(VDW )=1237.110 E(ELEC)=-24388.109 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=102.013 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.288 E(kin)=20.329 temperature=1.165 | | Etotal =36.627 grad(E)=0.175 E(BOND)=28.160 E(ANGL)=18.523 | | E(DIHE)=4.490 E(IMPR)=9.289 E(VDW )=31.568 E(ELEC)=54.136 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=7.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13788.953 E(kin)=3523.102 temperature=201.902 | | Etotal =-17312.055 grad(E)=22.745 E(BOND)=1518.099 E(ANGL)=1075.184 | | E(DIHE)=2863.001 E(IMPR)=222.920 E(VDW )=1217.750 E(ELEC)=-24323.424 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=103.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.289 E(kin)=36.766 temperature=2.107 | | Etotal =125.183 grad(E)=0.312 E(BOND)=35.367 E(ANGL)=31.492 | | E(DIHE)=7.771 E(IMPR)=12.004 E(VDW )=30.526 E(ELEC)=97.454 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=6.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13938.608 E(kin)=3519.957 temperature=201.722 | | Etotal =-17458.566 grad(E)=22.239 E(BOND)=1461.125 E(ANGL)=1056.723 | | E(DIHE)=2892.235 E(IMPR)=219.810 E(VDW )=1278.670 E(ELEC)=-24475.502 | | E(HARM)=0.000 E(CDIH)=13.460 E(NCS )=0.000 E(NOE )=94.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13933.904 E(kin)=3489.042 temperature=199.951 | | Etotal =-17422.946 grad(E)=22.509 E(BOND)=1498.178 E(ANGL)=1054.715 | | E(DIHE)=2883.631 E(IMPR)=221.168 E(VDW )=1262.513 E(ELEC)=-24453.790 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=100.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.391 E(kin)=16.851 temperature=0.966 | | Etotal =17.934 grad(E)=0.109 E(BOND)=31.112 E(ANGL)=13.998 | | E(DIHE)=7.653 E(IMPR)=9.651 E(VDW )=26.760 E(ELEC)=58.781 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13837.270 E(kin)=3511.749 temperature=201.252 | | Etotal =-17349.019 grad(E)=22.667 E(BOND)=1511.459 E(ANGL)=1068.361 | | E(DIHE)=2869.878 E(IMPR)=222.336 E(VDW )=1232.671 E(ELEC)=-24366.879 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=102.792 | | E(COUP)=0.000 E(CARB)=0.000 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)=139.868 E(kin)=35.407 temperature=2.029 | | Etotal =115.269 grad(E)=0.285 E(BOND)=35.281 E(ANGL)=28.629 | | E(DIHE)=12.424 E(IMPR)=11.304 E(VDW )=36.127 E(ELEC)=106.113 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=6.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13926.224 E(kin)=3486.710 temperature=199.817 | | Etotal =-17412.934 grad(E)=22.356 E(BOND)=1484.686 E(ANGL)=1053.980 | | E(DIHE)=2875.661 E(IMPR)=212.433 E(VDW )=1258.565 E(ELEC)=-24408.704 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=95.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13948.493 E(kin)=3487.528 temperature=199.864 | | Etotal =-17436.021 grad(E)=22.467 E(BOND)=1495.194 E(ANGL)=1057.779 | | E(DIHE)=2876.165 E(IMPR)=226.485 E(VDW )=1243.951 E(ELEC)=-24444.324 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=96.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.473 E(kin)=25.045 temperature=1.435 | | Etotal =29.730 grad(E)=0.156 E(BOND)=29.856 E(ANGL)=16.175 | | E(DIHE)=9.237 E(IMPR)=8.605 E(VDW )=21.816 E(ELEC)=32.655 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=3.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13865.076 E(kin)=3505.694 temperature=200.905 | | Etotal =-17370.769 grad(E)=22.617 E(BOND)=1507.393 E(ANGL)=1065.715 | | E(DIHE)=2871.450 E(IMPR)=223.373 E(VDW )=1235.491 E(ELEC)=-24386.241 | | E(HARM)=0.000 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=101.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.645 E(kin)=34.742 temperature=1.991 | | Etotal =107.729 grad(E)=0.273 E(BOND)=34.727 E(ANGL)=26.478 | | E(DIHE)=12.021 E(IMPR)=10.844 E(VDW )=33.492 E(ELEC)=99.177 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=6.113 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.00238 0.02380 -0.01425 ang. mom. [amu A/ps] : -71063.12764 67766.89781 173.32629 kin. ener. [Kcal/mol] : 0.27113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-14362.819 E(kin)=3024.924 temperature=173.353 | | Etotal =-17387.743 grad(E)=22.428 E(BOND)=1462.488 E(ANGL)=1089.624 | | E(DIHE)=2875.661 E(IMPR)=224.178 E(VDW )=1258.565 E(ELEC)=-24408.704 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=95.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14866.690 E(kin)=3108.450 temperature=178.140 | | Etotal =-17975.140 grad(E)=21.012 E(BOND)=1367.745 E(ANGL)=937.458 | | E(DIHE)=2869.141 E(IMPR)=200.931 E(VDW )=1254.350 E(ELEC)=-24710.909 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=98.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14656.385 E(kin)=3116.700 temperature=178.612 | | Etotal =-17773.084 grad(E)=21.441 E(BOND)=1430.374 E(ANGL)=978.705 | | E(DIHE)=2863.907 E(IMPR)=213.554 E(VDW )=1232.108 E(ELEC)=-24601.768 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=97.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.409 E(kin)=35.620 temperature=2.041 | | Etotal =143.047 grad(E)=0.371 E(BOND)=33.974 E(ANGL)=29.958 | | E(DIHE)=7.641 E(IMPR)=7.854 E(VDW )=27.132 E(ELEC)=85.039 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=1.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14957.437 E(kin)=3069.248 temperature=175.893 | | Etotal =-18026.685 grad(E)=20.685 E(BOND)=1417.292 E(ANGL)=920.762 | | E(DIHE)=2851.540 E(IMPR)=194.264 E(VDW )=1279.053 E(ELEC)=-24802.525 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=101.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14909.029 E(kin)=3063.370 temperature=175.556 | | Etotal =-17972.399 grad(E)=21.020 E(BOND)=1396.728 E(ANGL)=943.294 | | E(DIHE)=2865.002 E(IMPR)=204.896 E(VDW )=1249.817 E(ELEC)=-24740.702 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=98.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.032 E(kin)=24.925 temperature=1.428 | | Etotal =34.627 grad(E)=0.192 E(BOND)=26.134 E(ANGL)=15.763 | | E(DIHE)=5.694 E(IMPR)=8.506 E(VDW )=8.242 E(ELEC)=24.557 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=4.360 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14782.707 E(kin)=3090.035 temperature=177.084 | | Etotal =-17872.742 grad(E)=21.231 E(BOND)=1413.551 E(ANGL)=961.000 | | E(DIHE)=2864.455 E(IMPR)=209.225 E(VDW )=1240.962 E(ELEC)=-24671.235 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=98.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.615 E(kin)=40.695 temperature=2.332 | | Etotal =144.092 grad(E)=0.362 E(BOND)=34.664 E(ANGL)=29.774 | | E(DIHE)=6.760 E(IMPR)=9.261 E(VDW )=21.919 E(ELEC)=93.504 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=3.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15003.347 E(kin)=3090.189 temperature=177.093 | | Etotal =-18093.536 grad(E)=20.550 E(BOND)=1378.184 E(ANGL)=937.295 | | E(DIHE)=2847.921 E(IMPR)=192.092 E(VDW )=1395.188 E(ELEC)=-24951.264 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=95.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14970.469 E(kin)=3059.783 temperature=175.350 | | Etotal =-18030.252 grad(E)=20.915 E(BOND)=1393.701 E(ANGL)=935.243 | | E(DIHE)=2853.305 E(IMPR)=204.820 E(VDW )=1367.021 E(ELEC)=-24890.625 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=97.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.579 E(kin)=22.174 temperature=1.271 | | Etotal =31.346 grad(E)=0.249 E(BOND)=22.134 E(ANGL)=17.298 | | E(DIHE)=5.543 E(IMPR)=7.201 E(VDW )=44.236 E(ELEC)=64.309 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14845.294 E(kin)=3079.951 temperature=176.506 | | Etotal =-17925.245 grad(E)=21.126 E(BOND)=1406.934 E(ANGL)=952.414 | | E(DIHE)=2860.738 E(IMPR)=207.757 E(VDW )=1282.982 E(ELEC)=-24744.365 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=97.704 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.747 E(kin)=38.358 temperature=2.198 | | Etotal =140.294 grad(E)=0.361 E(BOND)=32.434 E(ANGL)=28.951 | | E(DIHE)=8.267 E(IMPR)=8.875 E(VDW )=67.111 E(ELEC)=133.803 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15045.411 E(kin)=3067.524 temperature=175.794 | | Etotal =-18112.934 grad(E)=20.632 E(BOND)=1395.953 E(ANGL)=932.253 | | E(DIHE)=2854.442 E(IMPR)=196.439 E(VDW )=1364.754 E(ELEC)=-24970.243 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=101.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15028.527 E(kin)=3058.502 temperature=175.277 | | Etotal =-18087.028 grad(E)=20.815 E(BOND)=1397.806 E(ANGL)=931.758 | | E(DIHE)=2856.803 E(IMPR)=196.255 E(VDW )=1362.374 E(ELEC)=-24943.864 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=100.994 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.298 E(kin)=17.688 temperature=1.014 | | Etotal =24.011 grad(E)=0.171 E(BOND)=29.524 E(ANGL)=17.705 | | E(DIHE)=5.420 E(IMPR)=7.158 E(VDW )=9.978 E(ELEC)=31.067 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14891.102 E(kin)=3074.588 temperature=176.199 | | Etotal =-17965.691 grad(E)=21.048 E(BOND)=1404.652 E(ANGL)=947.250 | | E(DIHE)=2859.754 E(IMPR)=204.881 E(VDW )=1302.830 E(ELEC)=-24794.240 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=98.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.509 E(kin)=35.608 temperature=2.041 | | Etotal =140.760 grad(E)=0.351 E(BOND)=31.977 E(ANGL)=28.053 | | E(DIHE)=7.842 E(IMPR)=9.833 E(VDW )=67.710 E(ELEC)=145.366 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.03647 -0.00931 -0.02819 ang. mom. [amu A/ps] : -21953.70225-109889.30081 -5921.58503 kin. ener. [Kcal/mol] : 0.77352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-15447.567 E(kin)=2634.130 temperature=150.957 | | Etotal =-18081.697 grad(E)=20.766 E(BOND)=1385.120 E(ANGL)=964.960 | | E(DIHE)=2854.442 E(IMPR)=205.803 E(VDW )=1364.754 E(ELEC)=-24970.243 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=101.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15889.960 E(kin)=2661.126 temperature=152.504 | | Etotal =-18551.085 grad(E)=19.229 E(BOND)=1299.929 E(ANGL)=828.814 | | E(DIHE)=2850.212 E(IMPR)=185.717 E(VDW )=1399.746 E(ELEC)=-25222.353 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=97.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15719.270 E(kin)=2671.435 temperature=153.095 | | Etotal =-18390.705 grad(E)=19.853 E(BOND)=1327.885 E(ANGL)=868.319 | | E(DIHE)=2858.889 E(IMPR)=181.732 E(VDW )=1376.669 E(ELEC)=-25109.596 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=94.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.209 E(kin)=30.627 temperature=1.755 | | Etotal =120.432 grad(E)=0.305 E(BOND)=24.021 E(ANGL)=35.628 | | E(DIHE)=6.266 E(IMPR)=8.549 E(VDW )=18.383 E(ELEC)=84.364 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15989.934 E(kin)=2621.828 temperature=150.252 | | Etotal =-18611.763 grad(E)=19.328 E(BOND)=1324.943 E(ANGL)=822.776 | | E(DIHE)=2855.732 E(IMPR)=179.093 E(VDW )=1409.034 E(ELEC)=-25315.531 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=99.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15946.664 E(kin)=2628.789 temperature=150.651 | | Etotal =-18575.453 grad(E)=19.438 E(BOND)=1301.654 E(ANGL)=833.632 | | E(DIHE)=2859.338 E(IMPR)=179.276 E(VDW )=1415.515 E(ELEC)=-25271.740 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=97.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.741 E(kin)=17.176 temperature=0.984 | | Etotal =29.000 grad(E)=0.165 E(BOND)=15.962 E(ANGL)=13.165 | | E(DIHE)=4.400 E(IMPR)=8.503 E(VDW )=10.548 E(ELEC)=24.317 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=5.590 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15832.967 E(kin)=2650.112 temperature=151.873 | | Etotal =-18483.079 grad(E)=19.646 E(BOND)=1314.770 E(ANGL)=850.976 | | E(DIHE)=2859.114 E(IMPR)=180.504 E(VDW )=1396.092 E(ELEC)=-25190.668 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=95.765 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.572 E(kin)=32.729 temperature=1.876 | | Etotal =127.301 grad(E)=0.321 E(BOND)=24.247 E(ANGL)=31.971 | | E(DIHE)=5.418 E(IMPR)=8.614 E(VDW )=24.533 E(ELEC)=102.113 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16014.490 E(kin)=2637.678 temperature=151.160 | | Etotal =-18652.169 grad(E)=19.432 E(BOND)=1298.920 E(ANGL)=813.269 | | E(DIHE)=2871.674 E(IMPR)=192.495 E(VDW )=1421.107 E(ELEC)=-25348.556 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=89.707 | | 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)=-15993.391 E(kin)=2621.432 temperature=150.229 | | Etotal =-18614.823 grad(E)=19.345 E(BOND)=1293.860 E(ANGL)=833.066 | | E(DIHE)=2864.412 E(IMPR)=181.222 E(VDW )=1403.312 E(ELEC)=-25299.407 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=99.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.627 E(kin)=17.601 temperature=1.009 | | Etotal =22.304 grad(E)=0.205 E(BOND)=14.426 E(ANGL)=15.713 | | E(DIHE)=5.140 E(IMPR)=7.235 E(VDW )=22.284 E(ELEC)=40.898 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15886.441 E(kin)=2640.552 temperature=151.325 | | Etotal =-18526.994 grad(E)=19.546 E(BOND)=1307.800 E(ANGL)=845.006 | | E(DIHE)=2860.880 E(IMPR)=180.743 E(VDW )=1398.499 E(ELEC)=-25226.914 | | E(HARM)=0.000 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=97.172 | | 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)=145.165 E(kin)=31.625 temperature=1.812 | | Etotal =121.764 grad(E)=0.321 E(BOND)=23.632 E(ANGL)=28.896 | | E(DIHE)=5.884 E(IMPR)=8.187 E(VDW )=24.049 E(ELEC)=100.680 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=5.402 | | 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 794244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15993.487 E(kin)=2601.100 temperature=149.064 | | Etotal =-18594.587 grad(E)=19.506 E(BOND)=1303.778 E(ANGL)=840.151 | | E(DIHE)=2860.825 E(IMPR)=170.490 E(VDW )=1450.688 E(ELEC)=-25337.500 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=103.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16004.862 E(kin)=2614.005 temperature=149.804 | | Etotal =-18618.867 grad(E)=19.342 E(BOND)=1297.178 E(ANGL)=831.714 | | E(DIHE)=2861.195 E(IMPR)=181.461 E(VDW )=1406.590 E(ELEC)=-25303.293 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=94.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.874 E(kin)=17.371 temperature=0.995 | | Etotal =20.015 grad(E)=0.181 E(BOND)=16.159 E(ANGL)=15.261 | | E(DIHE)=6.139 E(IMPR)=4.759 E(VDW )=13.465 E(ELEC)=25.562 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15916.047 E(kin)=2633.915 temperature=150.945 | | Etotal =-18549.962 grad(E)=19.495 E(BOND)=1305.144 E(ANGL)=841.683 | | E(DIHE)=2860.959 E(IMPR)=180.923 E(VDW )=1400.522 E(ELEC)=-25246.009 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=96.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.902 E(kin)=30.947 temperature=1.773 | | Etotal =113.149 grad(E)=0.305 E(BOND)=22.478 E(ANGL)=26.788 | | E(DIHE)=5.950 E(IMPR)=7.486 E(VDW )=22.167 E(ELEC)=94.125 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.01547 -0.00624 0.00679 ang. mom. [amu A/ps] : -42859.41057 83451.66574 86782.77572 kin. ener. [Kcal/mol] : 0.11344 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-16352.365 E(kin)=2206.550 temperature=126.453 | | Etotal =-18558.915 grad(E)=19.689 E(BOND)=1303.778 E(ANGL)=869.700 | | E(DIHE)=2860.825 E(IMPR)=176.613 E(VDW )=1450.688 E(ELEC)=-25337.500 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=103.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16864.125 E(kin)=2205.068 temperature=126.368 | | Etotal =-19069.193 grad(E)=17.900 E(BOND)=1222.473 E(ANGL)=736.169 | | E(DIHE)=2863.967 E(IMPR)=176.870 E(VDW )=1437.151 E(ELEC)=-25610.395 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=97.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16672.607 E(kin)=2242.948 temperature=128.539 | | Etotal =-18915.555 grad(E)=18.341 E(BOND)=1220.852 E(ANGL)=772.585 | | E(DIHE)=2863.078 E(IMPR)=167.236 E(VDW )=1406.357 E(ELEC)=-25452.453 | | E(HARM)=0.000 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=96.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.692 E(kin)=34.329 temperature=1.967 | | Etotal =130.393 grad(E)=0.366 E(BOND)=35.346 E(ANGL)=32.055 | | E(DIHE)=4.700 E(IMPR)=5.589 E(VDW )=24.689 E(ELEC)=67.498 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16971.104 E(kin)=2180.368 temperature=124.953 | | Etotal =-19151.472 grad(E)=17.723 E(BOND)=1227.559 E(ANGL)=735.076 | | E(DIHE)=2866.677 E(IMPR)=162.151 E(VDW )=1562.787 E(ELEC)=-25805.899 | | E(HARM)=0.000 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=88.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16929.924 E(kin)=2193.711 temperature=125.718 | | Etotal =-19123.635 grad(E)=17.825 E(BOND)=1200.684 E(ANGL)=748.104 | | E(DIHE)=2867.911 E(IMPR)=162.695 E(VDW )=1521.056 E(ELEC)=-25724.472 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=92.554 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.523 E(kin)=14.140 temperature=0.810 | | Etotal =29.078 grad(E)=0.116 E(BOND)=28.185 E(ANGL)=14.646 | | E(DIHE)=4.037 E(IMPR)=5.016 E(VDW )=24.870 E(ELEC)=43.000 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16801.265 E(kin)=2218.330 temperature=127.128 | | Etotal =-19019.595 grad(E)=18.083 E(BOND)=1210.768 E(ANGL)=760.345 | | E(DIHE)=2865.495 E(IMPR)=164.966 E(VDW )=1463.706 E(ELEC)=-25588.463 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=94.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.792 E(kin)=35.990 temperature=2.063 | | Etotal =140.528 grad(E)=0.374 E(BOND)=33.520 E(ANGL)=27.764 | | E(DIHE)=5.003 E(IMPR)=5.775 E(VDW )=62.474 E(ELEC)=147.313 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16986.465 E(kin)=2183.311 temperature=125.122 | | Etotal =-19169.776 grad(E)=17.738 E(BOND)=1194.693 E(ANGL)=720.466 | | E(DIHE)=2846.455 E(IMPR)=168.369 E(VDW )=1549.073 E(ELEC)=-25755.072 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=98.940 | | 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)=-16980.394 E(kin)=2183.551 temperature=125.135 | | Etotal =-19163.944 grad(E)=17.706 E(BOND)=1189.872 E(ANGL)=730.795 | | E(DIHE)=2857.049 E(IMPR)=161.770 E(VDW )=1541.243 E(ELEC)=-25749.982 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=96.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.540 E(kin)=14.984 temperature=0.859 | | Etotal =15.260 grad(E)=0.124 E(BOND)=20.700 E(ANGL)=10.780 | | E(DIHE)=4.786 E(IMPR)=4.821 E(VDW )=11.592 E(ELEC)=24.974 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16860.975 E(kin)=2206.737 temperature=126.464 | | Etotal =-19067.711 grad(E)=17.957 E(BOND)=1203.803 E(ANGL)=750.495 | | E(DIHE)=2862.680 E(IMPR)=163.900 E(VDW )=1489.552 E(ELEC)=-25642.303 | | E(HARM)=0.000 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=95.154 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.068 E(kin)=34.744 temperature=1.991 | | Etotal =133.692 grad(E)=0.361 E(BOND)=31.447 E(ANGL)=27.325 | | E(DIHE)=6.338 E(IMPR)=5.679 E(VDW )=63.109 E(ELEC)=143.083 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16962.341 E(kin)=2167.348 temperature=124.207 | | Etotal =-19129.689 grad(E)=17.742 E(BOND)=1229.854 E(ANGL)=757.715 | | E(DIHE)=2853.314 E(IMPR)=143.593 E(VDW )=1531.868 E(ELEC)=-25746.972 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=91.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16971.189 E(kin)=2177.606 temperature=124.795 | | Etotal =-19148.794 grad(E)=17.721 E(BOND)=1197.505 E(ANGL)=746.895 | | E(DIHE)=2852.586 E(IMPR)=155.288 E(VDW )=1526.133 E(ELEC)=-25731.551 | | E(HARM)=0.000 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=94.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.264 E(kin)=15.323 temperature=0.878 | | Etotal =16.609 grad(E)=0.093 E(BOND)=16.283 E(ANGL)=14.422 | | E(DIHE)=6.173 E(IMPR)=7.061 E(VDW )=9.899 E(ELEC)=30.393 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16888.528 E(kin)=2199.454 temperature=126.047 | | Etotal =-19087.982 grad(E)=17.898 E(BOND)=1202.228 E(ANGL)=749.595 | | E(DIHE)=2860.156 E(IMPR)=161.747 E(VDW )=1498.697 E(ELEC)=-25664.615 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=95.070 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.174 E(kin)=33.514 temperature=1.921 | | Etotal =121.271 grad(E)=0.332 E(BOND)=28.555 E(ANGL)=24.788 | | E(DIHE)=7.665 E(IMPR)=7.111 E(VDW )=57.118 E(ELEC)=130.687 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.01549 0.00505 0.02215 ang. mom. [amu A/ps] :-151263.90053-108875.54089 28443.32972 kin. ener. [Kcal/mol] : 0.26453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-17349.067 E(kin)=1754.522 temperature=100.548 | | Etotal =-19103.589 grad(E)=17.862 E(BOND)=1229.854 E(ANGL)=783.815 | | E(DIHE)=2853.314 E(IMPR)=143.593 E(VDW )=1531.868 E(ELEC)=-25746.972 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=91.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17855.747 E(kin)=1765.612 temperature=101.184 | | Etotal =-19621.358 grad(E)=16.149 E(BOND)=1114.575 E(ANGL)=622.398 | | E(DIHE)=2857.044 E(IMPR)=151.818 E(VDW )=1598.595 E(ELEC)=-26071.293 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=98.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17671.115 E(kin)=1806.785 temperature=103.544 | | Etotal =-19477.900 grad(E)=16.538 E(BOND)=1124.918 E(ANGL)=669.019 | | E(DIHE)=2857.792 E(IMPR)=144.972 E(VDW )=1531.473 E(ELEC)=-25909.709 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=94.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.264 E(kin)=34.815 temperature=1.995 | | Etotal =128.412 grad(E)=0.394 E(BOND)=27.844 E(ANGL)=34.301 | | E(DIHE)=4.444 E(IMPR)=5.327 E(VDW )=29.487 E(ELEC)=100.532 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=1.627 | | 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 798625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17942.592 E(kin)=1755.828 temperature=100.623 | | Etotal =-19698.420 grad(E)=15.867 E(BOND)=1115.942 E(ANGL)=623.776 | | E(DIHE)=2862.283 E(IMPR)=144.442 E(VDW )=1659.698 E(ELEC)=-26199.743 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=89.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17901.390 E(kin)=1754.939 temperature=100.572 | | Etotal =-19656.329 grad(E)=16.055 E(BOND)=1096.602 E(ANGL)=630.352 | | E(DIHE)=2859.155 E(IMPR)=140.684 E(VDW )=1653.863 E(ELEC)=-26141.695 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=96.899 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.360 E(kin)=14.355 temperature=0.823 | | Etotal =28.002 grad(E)=0.208 E(BOND)=19.937 E(ANGL)=11.723 | | E(DIHE)=4.344 E(IMPR)=6.797 E(VDW )=31.854 E(ELEC)=57.579 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=3.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17786.252 E(kin)=1780.862 temperature=102.058 | | Etotal =-19567.115 grad(E)=16.296 E(BOND)=1110.760 E(ANGL)=649.685 | | E(DIHE)=2858.474 E(IMPR)=142.828 E(VDW )=1592.668 E(ELEC)=-26025.702 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=95.504 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.507 E(kin)=37.163 temperature=2.130 | | Etotal =128.826 grad(E)=0.397 E(BOND)=28.051 E(ANGL)=32.106 | | E(DIHE)=4.447 E(IMPR)=6.472 E(VDW )=68.461 E(ELEC)=142.005 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17934.011 E(kin)=1746.672 temperature=100.099 | | Etotal =-19680.683 grad(E)=15.836 E(BOND)=1107.390 E(ANGL)=639.115 | | E(DIHE)=2864.350 E(IMPR)=139.126 E(VDW )=1567.376 E(ELEC)=-26106.590 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=99.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17940.655 E(kin)=1743.752 temperature=99.931 | | Etotal =-19684.407 grad(E)=15.957 E(BOND)=1089.124 E(ANGL)=639.665 | | E(DIHE)=2862.018 E(IMPR)=143.326 E(VDW )=1617.041 E(ELEC)=-26136.096 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=92.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.857 E(kin)=7.902 temperature=0.453 | | Etotal =8.584 grad(E)=0.085 E(BOND)=20.364 E(ANGL)=8.767 | | E(DIHE)=3.430 E(IMPR)=3.993 E(VDW )=32.308 E(ELEC)=30.926 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17837.720 E(kin)=1768.492 temperature=101.349 | | Etotal =-19606.212 grad(E)=16.183 E(BOND)=1103.548 E(ANGL)=646.345 | | E(DIHE)=2859.655 E(IMPR)=142.994 E(VDW )=1600.792 E(ELEC)=-26062.500 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=94.602 | | E(COUP)=0.000 E(CARB)=0.000 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)=149.926 E(kin)=35.321 temperature=2.024 | | Etotal =118.936 grad(E)=0.365 E(BOND)=27.692 E(ANGL)=27.113 | | E(DIHE)=4.460 E(IMPR)=5.770 E(VDW )=60.038 E(ELEC)=128.338 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.636 | | 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 800507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17919.276 E(kin)=1737.855 temperature=99.593 | | Etotal =-19657.131 grad(E)=16.057 E(BOND)=1114.510 E(ANGL)=643.247 | | E(DIHE)=2859.390 E(IMPR)=149.596 E(VDW )=1613.465 E(ELEC)=-26142.081 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=98.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17918.225 E(kin)=1743.244 temperature=99.902 | | Etotal =-19661.469 grad(E)=16.001 E(BOND)=1096.500 E(ANGL)=639.368 | | E(DIHE)=2861.409 E(IMPR)=142.823 E(VDW )=1592.751 E(ELEC)=-26095.983 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=94.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.459 E(kin)=8.675 temperature=0.497 | | Etotal =8.216 grad(E)=0.102 E(BOND)=18.947 E(ANGL)=12.138 | | E(DIHE)=3.182 E(IMPR)=3.852 E(VDW )=12.440 E(ELEC)=26.060 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17857.846 E(kin)=1762.180 temperature=100.987 | | Etotal =-19620.026 grad(E)=16.138 E(BOND)=1101.786 E(ANGL)=644.601 | | E(DIHE)=2860.094 E(IMPR)=142.951 E(VDW )=1598.782 E(ELEC)=-26070.871 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=94.459 | | E(COUP)=0.000 E(CARB)=0.000 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)=134.466 E(kin)=32.772 temperature=1.878 | | Etotal =105.824 grad(E)=0.330 E(BOND)=25.965 E(ANGL)=24.440 | | E(DIHE)=4.246 E(IMPR)=5.356 E(VDW )=52.481 E(ELEC)=112.840 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=3.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.00024 -0.01830 -0.00627 ang. mom. [amu A/ps] : 43339.74222-103972.04176 -38274.17798 kin. ener. [Kcal/mol] : 0.13087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-18329.547 E(kin)=1327.584 temperature=76.081 | | Etotal =-19657.131 grad(E)=16.057 E(BOND)=1114.510 E(ANGL)=643.247 | | E(DIHE)=2859.390 E(IMPR)=149.596 E(VDW )=1613.465 E(ELEC)=-26142.081 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=98.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18821.946 E(kin)=1323.064 temperature=75.822 | | Etotal =-20145.010 grad(E)=14.100 E(BOND)=1008.654 E(ANGL)=534.370 | | E(DIHE)=2854.058 E(IMPR)=126.915 E(VDW )=1622.657 E(ELEC)=-26394.865 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=95.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18647.288 E(kin)=1368.443 temperature=78.423 | | Etotal =-20015.731 grad(E)=14.375 E(BOND)=1021.773 E(ANGL)=560.842 | | E(DIHE)=2853.234 E(IMPR)=131.472 E(VDW )=1603.731 E(ELEC)=-26286.577 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=92.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.009 E(kin)=36.915 temperature=2.116 | | Etotal =119.758 grad(E)=0.478 E(BOND)=26.329 E(ANGL)=20.699 | | E(DIHE)=3.732 E(IMPR)=7.709 E(VDW )=12.207 E(ELEC)=80.820 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=3.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18899.920 E(kin)=1306.677 temperature=74.883 | | Etotal =-20206.597 grad(E)=13.654 E(BOND)=1017.341 E(ANGL)=526.994 | | E(DIHE)=2853.337 E(IMPR)=118.201 E(VDW )=1680.181 E(ELEC)=-26500.288 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=90.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18859.466 E(kin)=1317.516 temperature=75.504 | | Etotal =-20176.982 grad(E)=13.847 E(BOND)=993.565 E(ANGL)=535.492 | | E(DIHE)=2853.588 E(IMPR)=123.755 E(VDW )=1660.954 E(ELEC)=-26445.226 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=92.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.494 E(kin)=13.957 temperature=0.800 | | Etotal =24.817 grad(E)=0.237 E(BOND)=18.728 E(ANGL)=9.805 | | E(DIHE)=1.346 E(IMPR)=4.994 E(VDW )=13.734 E(ELEC)=26.908 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18753.377 E(kin)=1342.980 temperature=76.964 | | Etotal =-20096.357 grad(E)=14.111 E(BOND)=1007.669 E(ANGL)=548.167 | | E(DIHE)=2853.411 E(IMPR)=127.613 E(VDW )=1632.342 E(ELEC)=-26365.901 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=92.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.660 E(kin)=37.778 temperature=2.165 | | Etotal =118.235 grad(E)=0.461 E(BOND)=26.850 E(ANGL)=20.566 | | E(DIHE)=2.811 E(IMPR)=7.555 E(VDW )=31.423 E(ELEC)=99.601 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=2.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18875.531 E(kin)=1316.701 temperature=75.458 | | Etotal =-20192.233 grad(E)=13.700 E(BOND)=1010.399 E(ANGL)=531.372 | | E(DIHE)=2859.541 E(IMPR)=118.199 E(VDW )=1758.586 E(ELEC)=-26570.462 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=91.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18894.113 E(kin)=1305.984 temperature=74.844 | | Etotal =-20200.098 grad(E)=13.771 E(BOND)=996.064 E(ANGL)=533.090 | | E(DIHE)=2853.052 E(IMPR)=119.035 E(VDW )=1739.900 E(ELEC)=-26541.081 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=93.410 | | 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)=9.713 E(kin)=12.213 temperature=0.700 | | Etotal =16.338 grad(E)=0.170 E(BOND)=17.125 E(ANGL)=11.155 | | E(DIHE)=4.180 E(IMPR)=3.579 E(VDW )=16.535 E(ELEC)=19.218 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=2.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18800.289 E(kin)=1330.648 temperature=76.257 | | Etotal =-20130.937 grad(E)=13.997 E(BOND)=1003.801 E(ANGL)=543.141 | | E(DIHE)=2853.292 E(IMPR)=124.754 E(VDW )=1668.195 E(ELEC)=-26424.295 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=92.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.158 E(kin)=36.129 temperature=2.070 | | Etotal =108.629 grad(E)=0.420 E(BOND)=24.664 E(ANGL)=19.338 | | E(DIHE)=3.335 E(IMPR)=7.660 E(VDW )=57.622 E(ELEC)=116.431 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18884.448 E(kin)=1308.310 temperature=74.977 | | Etotal =-20192.758 grad(E)=13.915 E(BOND)=1023.164 E(ANGL)=554.478 | | E(DIHE)=2843.235 E(IMPR)=122.880 E(VDW )=1710.169 E(ELEC)=-26547.299 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=91.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18872.460 E(kin)=1309.897 temperature=75.068 | | Etotal =-20182.357 grad(E)=13.818 E(BOND)=999.567 E(ANGL)=539.043 | | E(DIHE)=2854.077 E(IMPR)=120.486 E(VDW )=1726.962 E(ELEC)=-26524.695 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=93.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.095 E(kin)=8.726 temperature=0.500 | | Etotal =10.391 grad(E)=0.106 E(BOND)=15.934 E(ANGL)=9.916 | | E(DIHE)=4.670 E(IMPR)=3.661 E(VDW )=20.663 E(ELEC)=21.914 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18818.332 E(kin)=1325.460 temperature=75.960 | | Etotal =-20143.792 grad(E)=13.953 E(BOND)=1002.742 E(ANGL)=542.117 | | E(DIHE)=2853.488 E(IMPR)=123.687 E(VDW )=1682.887 E(ELEC)=-26449.395 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=93.055 | | E(COUP)=0.000 E(CARB)=0.000 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)=124.527 E(kin)=32.844 temperature=1.882 | | Etotal =96.814 grad(E)=0.376 E(BOND)=22.870 E(ANGL)=17.556 | | E(DIHE)=3.729 E(IMPR)=7.125 E(VDW )=56.960 E(ELEC)=110.351 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=2.874 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : 0.01015 0.00628 0.00394 ang. mom. [amu A/ps] : -57038.00505 43789.17102 29186.75661 kin. ener. [Kcal/mol] : 0.05523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-19320.300 E(kin)=872.458 temperature=49.999 | | Etotal =-20192.758 grad(E)=13.915 E(BOND)=1023.164 E(ANGL)=554.478 | | E(DIHE)=2843.235 E(IMPR)=122.880 E(VDW )=1710.169 E(ELEC)=-26547.299 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=91.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19771.112 E(kin)=901.993 temperature=51.692 | | Etotal =-20673.105 grad(E)=11.260 E(BOND)=917.475 E(ANGL)=433.688 | | E(DIHE)=2849.870 E(IMPR)=97.193 E(VDW )=1804.546 E(ELEC)=-26871.571 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=88.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19599.471 E(kin)=927.423 temperature=53.149 | | Etotal =-20526.894 grad(E)=11.971 E(BOND)=920.363 E(ANGL)=463.853 | | E(DIHE)=2845.148 E(IMPR)=103.919 E(VDW )=1734.762 E(ELEC)=-26695.925 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=93.118 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.666 E(kin)=28.247 temperature=1.619 | | Etotal =118.640 grad(E)=0.521 E(BOND)=21.583 E(ANGL)=25.480 | | E(DIHE)=2.492 E(IMPR)=4.789 E(VDW )=31.449 E(ELEC)=106.122 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19827.164 E(kin)=879.327 temperature=50.393 | | Etotal =-20706.491 grad(E)=10.975 E(BOND)=918.541 E(ANGL)=424.526 | | E(DIHE)=2848.284 E(IMPR)=101.408 E(VDW )=1792.589 E(ELEC)=-26887.202 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=89.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19804.489 E(kin)=878.519 temperature=50.346 | | Etotal =-20683.008 grad(E)=11.345 E(BOND)=899.617 E(ANGL)=438.535 | | E(DIHE)=2845.970 E(IMPR)=98.635 E(VDW )=1816.666 E(ELEC)=-26880.428 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=91.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.498 E(kin)=10.169 temperature=0.583 | | Etotal =15.333 grad(E)=0.230 E(BOND)=17.477 E(ANGL)=9.796 | | E(DIHE)=3.295 E(IMPR)=2.740 E(VDW )=10.920 E(ELEC)=16.899 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.559 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19701.980 E(kin)=902.971 temperature=51.748 | | Etotal =-20604.951 grad(E)=11.658 E(BOND)=909.990 E(ANGL)=451.194 | | E(DIHE)=2845.559 E(IMPR)=101.277 E(VDW )=1775.714 E(ELEC)=-26788.176 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=92.167 | | E(COUP)=0.000 E(CARB)=0.000 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)=142.662 E(kin)=32.381 temperature=1.856 | | Etotal =115.101 grad(E)=0.510 E(BOND)=22.209 E(ANGL)=23.083 | | E(DIHE)=2.950 E(IMPR)=4.712 E(VDW )=47.236 E(ELEC)=119.516 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19816.018 E(kin)=882.950 temperature=50.600 | | Etotal =-20698.968 grad(E)=11.327 E(BOND)=900.102 E(ANGL)=443.585 | | E(DIHE)=2846.611 E(IMPR)=97.649 E(VDW )=1735.388 E(ELEC)=-26820.833 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=92.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19823.347 E(kin)=871.577 temperature=49.948 | | Etotal =-20694.924 grad(E)=11.285 E(BOND)=892.760 E(ANGL)=437.973 | | E(DIHE)=2848.202 E(IMPR)=99.744 E(VDW )=1764.463 E(ELEC)=-26835.703 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=90.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.473 E(kin)=7.775 temperature=0.446 | | Etotal =9.204 grad(E)=0.171 E(BOND)=16.809 E(ANGL)=7.283 | | E(DIHE)=1.728 E(IMPR)=2.509 E(VDW )=20.458 E(ELEC)=27.811 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.619 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19742.436 E(kin)=892.506 temperature=51.148 | | Etotal =-20634.942 grad(E)=11.534 E(BOND)=904.247 E(ANGL)=446.787 | | E(DIHE)=2846.440 E(IMPR)=100.766 E(VDW )=1771.964 E(ELEC)=-26804.019 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=91.689 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.801 E(kin)=30.630 temperature=1.755 | | Etotal =103.244 grad(E)=0.463 E(BOND)=22.113 E(ANGL)=20.292 | | E(DIHE)=2.889 E(IMPR)=4.174 E(VDW )=40.683 E(ELEC)=101.403 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19777.910 E(kin)=862.920 temperature=49.452 | | Etotal =-20640.830 grad(E)=11.526 E(BOND)=909.104 E(ANGL)=457.295 | | E(DIHE)=2847.793 E(IMPR)=108.997 E(VDW )=1706.270 E(ELEC)=-26769.811 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=92.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19807.791 E(kin)=867.507 temperature=49.715 | | Etotal =-20675.297 grad(E)=11.329 E(BOND)=896.203 E(ANGL)=445.659 | | E(DIHE)=2849.986 E(IMPR)=102.830 E(VDW )=1714.308 E(ELEC)=-26781.004 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=89.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.577 E(kin)=7.546 temperature=0.432 | | Etotal =18.135 grad(E)=0.119 E(BOND)=14.835 E(ANGL)=6.315 | | E(DIHE)=2.583 E(IMPR)=3.789 E(VDW )=10.203 E(ELEC)=25.450 | | E(HARM)=0.000 E(CDIH)=0.800 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 200 steps ----------------------------- | E(kin)+E(total)=-19758.774 E(kin)=886.256 temperature=50.790 | | Etotal =-20645.031 grad(E)=11.482 E(BOND)=902.236 E(ANGL)=446.505 | | E(DIHE)=2847.326 E(IMPR)=101.282 E(VDW )=1757.550 E(ELEC)=-26798.265 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=91.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.117 E(kin)=28.897 temperature=1.656 | | Etotal =91.554 grad(E)=0.415 E(BOND)=20.830 E(ANGL)=17.861 | | E(DIHE)=3.207 E(IMPR)=4.178 E(VDW )=43.482 E(ELEC)=89.292 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=2.337 | | 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] : 25.26465 1.60253 36.48140 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 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: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 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: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 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: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 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: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 velocity [A/ps] : -0.00224 0.01000 0.00758 ang. mom. [amu A/ps] : 20174.93521 9892.67538 50998.68568 kin. ener. [Kcal/mol] : 0.05680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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)=-20205.196 E(kin)=435.634 temperature=24.965 | | Etotal =-20640.830 grad(E)=11.526 E(BOND)=909.104 E(ANGL)=457.295 | | E(DIHE)=2847.793 E(IMPR)=108.997 E(VDW )=1706.270 E(ELEC)=-26769.811 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=92.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20694.878 E(kin)=452.272 temperature=25.919 | | Etotal =-21147.150 grad(E)=7.940 E(BOND)=794.599 E(ANGL)=350.582 | | E(DIHE)=2842.432 E(IMPR)=81.045 E(VDW )=1774.233 E(ELEC)=-27083.199 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=87.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20518.581 E(kin)=495.913 temperature=28.420 | | Etotal =-21014.494 grad(E)=8.613 E(BOND)=803.158 E(ANGL)=367.589 | | E(DIHE)=2846.542 E(IMPR)=87.691 E(VDW )=1717.040 E(ELEC)=-26932.344 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=89.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.801 E(kin)=34.083 temperature=1.953 | | Etotal =121.281 grad(E)=0.745 E(BOND)=22.975 E(ANGL)=20.324 | | E(DIHE)=3.301 E(IMPR)=5.728 E(VDW )=27.694 E(ELEC)=102.700 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=1.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20748.844 E(kin)=438.094 temperature=25.106 | | Etotal =-21186.938 grad(E)=7.546 E(BOND)=805.958 E(ANGL)=335.499 | | E(DIHE)=2845.504 E(IMPR)=77.098 E(VDW )=1883.837 E(ELEC)=-27229.181 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=89.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20726.478 E(kin)=442.292 temperature=25.347 | | Etotal =-21168.770 grad(E)=7.762 E(BOND)=788.718 E(ANGL)=344.822 | | E(DIHE)=2844.130 E(IMPR)=79.894 E(VDW )=1843.965 E(ELEC)=-27165.209 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=89.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.683 E(kin)=9.490 temperature=0.544 | | Etotal =16.210 grad(E)=0.279 E(BOND)=15.438 E(ANGL)=7.868 | | E(DIHE)=1.609 E(IMPR)=2.007 E(VDW )=40.201 E(ELEC)=53.950 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=2.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20622.530 E(kin)=469.102 temperature=26.883 | | Etotal =-21091.632 grad(E)=8.187 E(BOND)=795.938 E(ANGL)=356.205 | | E(DIHE)=2845.336 E(IMPR)=83.792 E(VDW )=1780.502 E(ELEC)=-27048.777 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=89.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.270 E(kin)=36.669 temperature=2.101 | | Etotal =115.915 grad(E)=0.705 E(BOND)=20.862 E(ANGL)=19.159 | | E(DIHE)=2.863 E(IMPR)=5.798 E(VDW )=72.243 E(ELEC)=142.427 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=2.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20751.997 E(kin)=442.750 temperature=25.373 | | Etotal =-21194.746 grad(E)=7.506 E(BOND)=794.689 E(ANGL)=331.413 | | E(DIHE)=2843.389 E(IMPR)=77.199 E(VDW )=1850.812 E(ELEC)=-27187.371 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=89.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20753.548 E(kin)=436.836 temperature=25.034 | | Etotal =-21190.384 grad(E)=7.649 E(BOND)=785.115 E(ANGL)=338.928 | | E(DIHE)=2841.955 E(IMPR)=77.916 E(VDW )=1869.673 E(ELEC)=-27199.837 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=89.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.783 E(kin)=6.716 temperature=0.385 | | Etotal =6.573 grad(E)=0.183 E(BOND)=12.959 E(ANGL)=6.446 | | E(DIHE)=2.774 E(IMPR)=1.553 E(VDW )=10.256 E(ELEC)=16.524 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=1.546 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20666.203 E(kin)=458.347 temperature=26.267 | | Etotal =-21124.549 grad(E)=8.008 E(BOND)=792.330 E(ANGL)=350.446 | | E(DIHE)=2844.209 E(IMPR)=81.833 E(VDW )=1810.226 E(ELEC)=-27099.130 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=89.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.911 E(kin)=33.806 temperature=1.937 | | Etotal =105.542 grad(E)=0.638 E(BOND)=19.291 E(ANGL)=18.025 | | E(DIHE)=3.251 E(IMPR)=5.558 E(VDW )=72.673 E(ELEC)=136.695 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=1.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20704.785 E(kin)=425.916 temperature=24.408 | | Etotal =-21130.701 grad(E)=8.024 E(BOND)=811.215 E(ANGL)=361.406 | | E(DIHE)=2837.132 E(IMPR)=82.096 E(VDW )=1799.925 E(ELEC)=-27120.687 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=91.413 | | 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)=-20732.615 E(kin)=430.246 temperature=24.657 | | Etotal =-21162.861 grad(E)=7.743 E(BOND)=787.277 E(ANGL)=343.937 | | E(DIHE)=2839.495 E(IMPR)=78.796 E(VDW )=1816.914 E(ELEC)=-27126.787 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=90.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.642 E(kin)=4.320 temperature=0.248 | | Etotal =16.665 grad(E)=0.136 E(BOND)=13.576 E(ANGL)=7.369 | | E(DIHE)=2.383 E(IMPR)=1.877 E(VDW )=11.310 E(ELEC)=20.285 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=2.160 | | 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)=-20682.806 E(kin)=451.322 temperature=25.864 | | Etotal =-21134.127 grad(E)=7.942 E(BOND)=791.067 E(ANGL)=348.819 | | E(DIHE)=2843.031 E(IMPR)=81.074 E(VDW )=1811.898 E(ELEC)=-27106.044 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=89.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.385 E(kin)=31.778 temperature=1.821 | | Etotal =93.268 grad(E)=0.568 E(BOND)=18.165 E(ANGL)=16.285 | | E(DIHE)=3.676 E(IMPR)=5.077 E(VDW )=63.257 E(ELEC)=119.417 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=2.098 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.26465 1.60253 36.48140 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21130.701 grad(E)=8.024 E(BOND)=811.215 E(ANGL)=361.406 | | E(DIHE)=2837.132 E(IMPR)=82.096 E(VDW )=1799.925 E(ELEC)=-27120.687 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=91.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21138.604 grad(E)=7.783 E(BOND)=807.306 E(ANGL)=357.999 | | E(DIHE)=2837.063 E(IMPR)=81.342 E(VDW )=1799.814 E(ELEC)=-27120.311 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=91.393 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21198.819 grad(E)=5.748 E(BOND)=776.305 E(ANGL)=332.465 | | E(DIHE)=2836.479 E(IMPR)=76.005 E(VDW )=1798.893 E(ELEC)=-27116.926 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=91.223 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.430 grad(E)=4.293 E(BOND)=731.116 E(ANGL)=309.198 | | E(DIHE)=2835.331 E(IMPR)=74.260 E(VDW )=1797.159 E(ELEC)=-27108.253 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=90.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.400 grad(E)=5.886 E(BOND)=705.844 E(ANGL)=300.999 | | E(DIHE)=2834.716 E(IMPR)=81.952 E(VDW )=1794.329 E(ELEC)=-27104.354 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=90.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21292.284 grad(E)=4.354 E(BOND)=710.218 E(ANGL)=302.466 | | E(DIHE)=2834.836 E(IMPR)=73.262 E(VDW )=1794.971 E(ELEC)=-27105.291 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=90.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21325.714 grad(E)=2.513 E(BOND)=694.836 E(ANGL)=293.141 | | E(DIHE)=2834.932 E(IMPR)=66.914 E(VDW )=1791.948 E(ELEC)=-27104.016 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=90.047 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21326.572 grad(E)=2.870 E(BOND)=694.108 E(ANGL)=292.337 | | E(DIHE)=2834.973 E(IMPR)=67.941 E(VDW )=1791.431 E(ELEC)=-27103.778 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=89.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.811 grad(E)=2.729 E(BOND)=688.910 E(ANGL)=288.922 | | E(DIHE)=2835.093 E(IMPR)=66.214 E(VDW )=1789.242 E(ELEC)=-27105.247 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=89.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21340.839 grad(E)=2.612 E(BOND)=689.025 E(ANGL)=288.995 | | E(DIHE)=2835.082 E(IMPR)=65.845 E(VDW )=1789.330 E(ELEC)=-27105.185 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=89.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.059 grad(E)=2.697 E(BOND)=683.692 E(ANGL)=285.535 | | E(DIHE)=2835.216 E(IMPR)=66.417 E(VDW )=1786.898 E(ELEC)=-27107.763 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=89.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21354.249 grad(E)=3.041 E(BOND)=683.296 E(ANGL)=285.242 | | E(DIHE)=2835.240 E(IMPR)=67.561 E(VDW )=1786.587 E(ELEC)=-27108.110 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=89.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.736 grad(E)=1.977 E(BOND)=679.970 E(ANGL)=281.852 | | E(DIHE)=2835.365 E(IMPR)=63.959 E(VDW )=1783.615 E(ELEC)=-27112.388 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=89.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21373.516 grad(E)=2.512 E(BOND)=680.206 E(ANGL)=281.381 | | E(DIHE)=2835.456 E(IMPR)=65.343 E(VDW )=1782.450 E(ELEC)=-27114.244 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=89.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.831 grad(E)=2.790 E(BOND)=679.372 E(ANGL)=277.855 | | E(DIHE)=2835.440 E(IMPR)=67.240 E(VDW )=1779.156 E(ELEC)=-27120.730 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=89.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.878 grad(E)=2.624 E(BOND)=679.270 E(ANGL)=277.963 | | E(DIHE)=2835.438 E(IMPR)=66.637 E(VDW )=1779.333 E(ELEC)=-27120.354 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=89.749 | | E(COUP)=0.000 E(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 =-21401.553 grad(E)=1.955 E(BOND)=680.945 E(ANGL)=274.788 | | E(DIHE)=2835.407 E(IMPR)=63.898 E(VDW )=1776.036 E(ELEC)=-27128.548 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=89.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21402.756 grad(E)=2.487 E(BOND)=682.900 E(ANGL)=274.447 | | E(DIHE)=2835.430 E(IMPR)=65.015 E(VDW )=1774.982 E(ELEC)=-27131.511 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=90.043 | | E(COUP)=0.000 E(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 =-21422.095 grad(E)=1.862 E(BOND)=685.089 E(ANGL)=271.729 | | E(DIHE)=2835.194 E(IMPR)=63.486 E(VDW )=1771.707 E(ELEC)=-27145.778 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=90.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.673 grad(E)=2.384 E(BOND)=687.731 E(ANGL)=272.101 | | E(DIHE)=2835.149 E(IMPR)=64.999 E(VDW )=1770.739 E(ELEC)=-27151.149 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=90.633 | | E(COUP)=0.000 E(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 =-21432.484 grad(E)=4.191 E(BOND)=693.948 E(ANGL)=271.622 | | E(DIHE)=2834.912 E(IMPR)=71.592 E(VDW )=1768.558 E(ELEC)=-27170.363 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=91.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21436.139 grad(E)=2.589 E(BOND)=690.041 E(ANGL)=271.049 | | E(DIHE)=2834.969 E(IMPR)=65.294 E(VDW )=1769.109 E(ELEC)=-27163.634 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=91.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21444.058 grad(E)=2.557 E(BOND)=694.440 E(ANGL)=270.157 | | E(DIHE)=2834.935 E(IMPR)=65.689 E(VDW )=1768.147 E(ELEC)=-27174.564 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=91.251 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21445.272 grad(E)=1.742 E(BOND)=692.479 E(ANGL)=270.012 | | E(DIHE)=2834.934 E(IMPR)=63.556 E(VDW )=1768.318 E(ELEC)=-27171.652 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=91.181 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21451.359 grad(E)=1.217 E(BOND)=691.659 E(ANGL)=268.857 | | E(DIHE)=2834.971 E(IMPR)=62.288 E(VDW )=1767.944 E(ELEC)=-27173.956 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=91.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.093 grad(E)=1.698 E(BOND)=692.035 E(ANGL)=268.488 | | E(DIHE)=2835.031 E(IMPR)=62.932 E(VDW )=1767.704 E(ELEC)=-27176.000 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=91.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21459.628 grad(E)=2.563 E(BOND)=690.199 E(ANGL)=267.356 | | E(DIHE)=2835.049 E(IMPR)=64.388 E(VDW )=1767.570 E(ELEC)=-27180.693 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=90.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21459.722 grad(E)=2.283 E(BOND)=690.257 E(ANGL)=267.376 | | E(DIHE)=2835.044 E(IMPR)=63.709 E(VDW )=1767.565 E(ELEC)=-27180.193 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=90.759 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21468.018 grad(E)=1.465 E(BOND)=688.245 E(ANGL)=267.101 | | E(DIHE)=2834.943 E(IMPR)=61.909 E(VDW )=1767.796 E(ELEC)=-27184.471 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=90.468 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.577 grad(E)=1.801 E(BOND)=688.090 E(ANGL)=267.377 | | E(DIHE)=2834.921 E(IMPR)=62.530 E(VDW )=1767.949 E(ELEC)=-27185.903 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=90.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.102 grad(E)=1.260 E(BOND)=685.623 E(ANGL)=266.945 | | E(DIHE)=2834.810 E(IMPR)=61.553 E(VDW )=1768.339 E(ELEC)=-27189.657 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=90.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21477.278 grad(E)=1.696 E(BOND)=685.224 E(ANGL)=267.218 | | E(DIHE)=2834.766 E(IMPR)=62.444 E(VDW )=1768.681 E(ELEC)=-27191.832 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=90.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21479.906 grad(E)=2.696 E(BOND)=684.293 E(ANGL)=267.199 | | E(DIHE)=2834.713 E(IMPR)=65.233 E(VDW )=1769.562 E(ELEC)=-27196.805 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=89.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21481.921 grad(E)=1.482 E(BOND)=684.012 E(ANGL)=266.885 | | E(DIHE)=2834.721 E(IMPR)=62.137 E(VDW )=1769.151 E(ELEC)=-27194.835 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=90.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.750 grad(E)=1.112 E(BOND)=682.358 E(ANGL)=266.011 | | E(DIHE)=2834.573 E(IMPR)=61.430 E(VDW )=1769.407 E(ELEC)=-27196.434 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=90.011 | | E(COUP)=0.000 E(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 =-21487.453 grad(E)=1.523 E(BOND)=681.938 E(ANGL)=265.873 | | E(DIHE)=2834.505 E(IMPR)=62.075 E(VDW )=1769.599 E(ELEC)=-27197.314 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=90.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21493.079 grad(E)=1.880 E(BOND)=681.288 E(ANGL)=264.750 | | E(DIHE)=2834.410 E(IMPR)=62.450 E(VDW )=1770.381 E(ELEC)=-27202.391 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=90.101 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21493.080 grad(E)=1.912 E(BOND)=681.295 E(ANGL)=264.744 | | E(DIHE)=2834.409 E(IMPR)=62.517 E(VDW )=1770.397 E(ELEC)=-27202.479 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=90.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21499.570 grad(E)=1.301 E(BOND)=682.568 E(ANGL)=264.408 | | E(DIHE)=2834.230 E(IMPR)=61.242 E(VDW )=1771.510 E(ELEC)=-27209.846 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=90.300 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21499.726 grad(E)=1.496 E(BOND)=683.040 E(ANGL)=264.514 | | E(DIHE)=2834.203 E(IMPR)=61.562 E(VDW )=1771.746 E(ELEC)=-27211.170 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=90.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21504.814 grad(E)=1.421 E(BOND)=684.454 E(ANGL)=264.121 | | E(DIHE)=2833.972 E(IMPR)=61.608 E(VDW )=1772.642 E(ELEC)=-27218.072 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=90.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21505.159 grad(E)=1.831 E(BOND)=685.239 E(ANGL)=264.188 | | E(DIHE)=2833.906 E(IMPR)=62.408 E(VDW )=1772.986 E(ELEC)=-27220.388 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=90.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.665 grad(E)=1.685 E(BOND)=688.292 E(ANGL)=264.028 | | E(DIHE)=2833.895 E(IMPR)=62.186 E(VDW )=1774.451 E(ELEC)=-27229.180 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=90.828 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21509.800 grad(E)=1.416 E(BOND)=687.690 E(ANGL)=263.952 | | E(DIHE)=2833.894 E(IMPR)=61.719 E(VDW )=1774.216 E(ELEC)=-27227.905 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=90.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.892 grad(E)=0.958 E(BOND)=687.766 E(ANGL)=262.733 | | E(DIHE)=2834.068 E(IMPR)=61.123 E(VDW )=1774.932 E(ELEC)=-27231.203 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=90.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.061 grad(E)=1.298 E(BOND)=688.547 E(ANGL)=262.084 | | E(DIHE)=2834.266 E(IMPR)=61.758 E(VDW )=1775.653 E(ELEC)=-27234.126 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=90.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21519.787 grad(E)=1.141 E(BOND)=689.224 E(ANGL)=261.059 | | E(DIHE)=2834.451 E(IMPR)=61.024 E(VDW )=1777.090 E(ELEC)=-27239.105 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=90.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.811 grad(E)=1.224 E(BOND)=689.377 E(ANGL)=261.042 | | E(DIHE)=2834.471 E(IMPR)=61.122 E(VDW )=1777.210 E(ELEC)=-27239.484 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=90.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21522.570 grad(E)=2.005 E(BOND)=690.061 E(ANGL)=261.513 | | E(DIHE)=2834.458 E(IMPR)=62.485 E(VDW )=1778.904 E(ELEC)=-27245.900 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=90.221 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21522.951 grad(E)=1.453 E(BOND)=689.680 E(ANGL)=261.252 | | E(DIHE)=2834.456 E(IMPR)=61.424 E(VDW )=1778.442 E(ELEC)=-27244.246 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=90.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.700 grad(E)=1.007 E(BOND)=689.899 E(ANGL)=261.864 | | E(DIHE)=2834.362 E(IMPR)=60.942 E(VDW )=1779.789 E(ELEC)=-27249.325 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=90.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21526.847 grad(E)=1.199 E(BOND)=690.142 E(ANGL)=262.140 | | E(DIHE)=2834.347 E(IMPR)=61.224 E(VDW )=1780.135 E(ELEC)=-27250.546 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=90.074 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21530.566 grad(E)=0.962 E(BOND)=688.593 E(ANGL)=261.615 | | E(DIHE)=2834.434 E(IMPR)=60.919 E(VDW )=1781.376 E(ELEC)=-27253.309 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=89.925 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21531.277 grad(E)=1.388 E(BOND)=688.083 E(ANGL)=261.615 | | E(DIHE)=2834.508 E(IMPR)=61.496 E(VDW )=1782.267 E(ELEC)=-27255.146 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=89.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21533.243 grad(E)=2.040 E(BOND)=685.811 E(ANGL)=261.108 | | E(DIHE)=2834.667 E(IMPR)=62.273 E(VDW )=1784.644 E(ELEC)=-27257.700 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=89.619 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21534.123 grad(E)=1.212 E(BOND)=686.348 E(ANGL)=261.093 | | E(DIHE)=2834.603 E(IMPR)=60.938 E(VDW )=1783.758 E(ELEC)=-27256.791 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=89.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21536.833 grad(E)=0.895 E(BOND)=685.143 E(ANGL)=260.544 | | E(DIHE)=2834.692 E(IMPR)=60.599 E(VDW )=1784.997 E(ELEC)=-27258.505 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=89.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21537.020 grad(E)=1.126 E(BOND)=684.921 E(ANGL)=260.476 | | E(DIHE)=2834.727 E(IMPR)=60.877 E(VDW )=1785.439 E(ELEC)=-27259.089 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=89.607 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.141 grad(E)=1.226 E(BOND)=684.803 E(ANGL)=260.592 | | E(DIHE)=2834.873 E(IMPR)=60.893 E(VDW )=1787.162 E(ELEC)=-27262.960 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=89.592 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21539.192 grad(E)=1.052 E(BOND)=684.755 E(ANGL)=260.535 | | E(DIHE)=2834.852 E(IMPR)=60.674 E(VDW )=1786.927 E(ELEC)=-27262.446 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=89.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.697 grad(E)=0.760 E(BOND)=685.054 E(ANGL)=260.749 | | E(DIHE)=2834.879 E(IMPR)=60.139 E(VDW )=1788.329 E(ELEC)=-27266.459 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=89.611 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21541.979 grad(E)=1.002 E(BOND)=685.425 E(ANGL)=261.011 | | E(DIHE)=2834.899 E(IMPR)=60.339 E(VDW )=1789.008 E(ELEC)=-27268.330 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=89.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21544.994 grad(E)=0.922 E(BOND)=686.006 E(ANGL)=260.928 | | E(DIHE)=2834.921 E(IMPR)=59.880 E(VDW )=1791.090 E(ELEC)=-27273.591 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=89.656 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21545.117 grad(E)=1.123 E(BOND)=686.325 E(ANGL)=261.027 | | E(DIHE)=2834.933 E(IMPR)=60.057 E(VDW )=1791.626 E(ELEC)=-27274.890 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=89.666 | | E(COUP)=0.000 E(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 =-21546.543 grad(E)=1.766 E(BOND)=686.879 E(ANGL)=259.882 | | E(DIHE)=2835.012 E(IMPR)=61.674 E(VDW )=1794.464 E(ELEC)=-27280.068 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=89.667 | | E(COUP)=0.000 E(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 =-21547.148 grad(E)=1.071 E(BOND)=686.513 E(ANGL)=260.148 | | E(DIHE)=2834.978 E(IMPR)=60.345 E(VDW )=1793.437 E(ELEC)=-27278.244 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=89.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.523 grad(E)=0.682 E(BOND)=686.640 E(ANGL)=258.953 | | E(DIHE)=2835.132 E(IMPR)=60.205 E(VDW )=1795.252 E(ELEC)=-27281.209 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=89.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21549.743 grad(E)=0.855 E(BOND)=686.927 E(ANGL)=258.617 | | E(DIHE)=2835.203 E(IMPR)=60.471 E(VDW )=1796.020 E(ELEC)=-27282.423 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=89.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21552.005 grad(E)=0.701 E(BOND)=687.362 E(ANGL)=258.425 | | E(DIHE)=2835.155 E(IMPR)=60.263 E(VDW )=1797.759 E(ELEC)=-27286.510 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=89.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21552.353 grad(E)=0.990 E(BOND)=687.935 E(ANGL)=258.527 | | E(DIHE)=2835.145 E(IMPR)=60.489 E(VDW )=1798.793 E(ELEC)=-27288.862 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=89.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21553.555 grad(E)=1.749 E(BOND)=689.134 E(ANGL)=259.149 | | E(DIHE)=2835.112 E(IMPR)=61.455 E(VDW )=1801.644 E(ELEC)=-27295.548 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=89.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21554.049 grad(E)=1.082 E(BOND)=688.574 E(ANGL)=258.831 | | E(DIHE)=2835.117 E(IMPR)=60.477 E(VDW )=1800.624 E(ELEC)=-27293.208 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=89.491 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.120 grad(E)=0.750 E(BOND)=688.833 E(ANGL)=258.982 | | E(DIHE)=2835.229 E(IMPR)=60.087 E(VDW )=1802.530 E(ELEC)=-27297.029 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=89.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21556.227 grad(E)=0.912 E(BOND)=689.031 E(ANGL)=259.103 | | E(DIHE)=2835.269 E(IMPR)=60.225 E(VDW )=1803.087 E(ELEC)=-27298.114 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=89.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.119 grad(E)=0.771 E(BOND)=688.142 E(ANGL)=258.654 | | E(DIHE)=2835.307 E(IMPR)=59.893 E(VDW )=1804.939 E(ELEC)=-27300.063 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=89.277 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.216 grad(E)=0.955 E(BOND)=687.994 E(ANGL)=258.596 | | E(DIHE)=2835.326 E(IMPR)=60.039 E(VDW )=1805.475 E(ELEC)=-27300.613 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=89.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.534 grad(E)=1.292 E(BOND)=686.552 E(ANGL)=258.200 | | E(DIHE)=2835.329 E(IMPR)=60.453 E(VDW )=1807.973 E(ELEC)=-27303.045 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=89.120 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21559.703 grad(E)=0.936 E(BOND)=686.830 E(ANGL)=258.242 | | E(DIHE)=2835.325 E(IMPR)=60.010 E(VDW )=1807.332 E(ELEC)=-27302.433 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=89.151 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.509 grad(E)=0.612 E(BOND)=685.988 E(ANGL)=258.334 | | E(DIHE)=2835.342 E(IMPR)=59.598 E(VDW )=1809.181 E(ELEC)=-27304.993 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=89.096 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21561.645 grad(E)=0.761 E(BOND)=685.833 E(ANGL)=258.462 | | E(DIHE)=2835.356 E(IMPR)=59.688 E(VDW )=1809.862 E(ELEC)=-27305.913 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=89.077 | | E(COUP)=0.000 E(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 =-21563.242 grad(E)=0.669 E(BOND)=685.927 E(ANGL)=258.908 | | E(DIHE)=2835.270 E(IMPR)=59.857 E(VDW )=1811.557 E(ELEC)=-27309.574 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=89.088 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21563.340 grad(E)=0.848 E(BOND)=686.077 E(ANGL)=259.136 | | E(DIHE)=2835.246 E(IMPR)=60.088 E(VDW )=1812.106 E(ELEC)=-27310.736 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=89.093 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21564.393 grad(E)=1.122 E(BOND)=686.733 E(ANGL)=259.470 | | E(DIHE)=2835.313 E(IMPR)=60.646 E(VDW )=1814.507 E(ELEC)=-27315.702 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=89.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21564.569 grad(E)=0.782 E(BOND)=686.462 E(ANGL)=259.324 | | E(DIHE)=2835.291 E(IMPR)=60.190 E(VDW )=1813.838 E(ELEC)=-27314.339 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=89.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21565.993 grad(E)=0.666 E(BOND)=686.190 E(ANGL)=258.671 | | E(DIHE)=2835.386 E(IMPR)=60.041 E(VDW )=1815.380 E(ELEC)=-27316.459 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=89.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21566.192 grad(E)=0.936 E(BOND)=686.200 E(ANGL)=258.423 | | E(DIHE)=2835.442 E(IMPR)=60.233 E(VDW )=1816.227 E(ELEC)=-27317.600 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=89.179 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.363 grad(E)=1.114 E(BOND)=686.458 E(ANGL)=257.719 | | E(DIHE)=2835.575 E(IMPR)=60.241 E(VDW )=1818.777 E(ELEC)=-27321.098 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=89.182 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21567.461 grad(E)=0.849 E(BOND)=686.348 E(ANGL)=257.832 | | E(DIHE)=2835.544 E(IMPR)=59.995 E(VDW )=1818.214 E(ELEC)=-27320.339 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=89.181 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21568.971 grad(E)=0.563 E(BOND)=686.845 E(ANGL)=257.640 | | E(DIHE)=2835.575 E(IMPR)=59.740 E(VDW )=1819.983 E(ELEC)=-27323.520 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=89.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21569.349 grad(E)=0.750 E(BOND)=687.513 E(ANGL)=257.653 | | E(DIHE)=2835.610 E(IMPR)=59.873 E(VDW )=1821.441 E(ELEC)=-27326.085 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=89.101 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21570.685 grad(E)=0.912 E(BOND)=688.869 E(ANGL)=257.790 | | E(DIHE)=2835.662 E(IMPR)=60.084 E(VDW )=1824.080 E(ELEC)=-27331.718 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=88.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21570.697 grad(E)=0.830 E(BOND)=688.722 E(ANGL)=257.759 | | E(DIHE)=2835.655 E(IMPR)=59.993 E(VDW )=1823.848 E(ELEC)=-27331.231 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=88.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.742 grad(E)=0.918 E(BOND)=689.778 E(ANGL)=257.688 | | E(DIHE)=2835.931 E(IMPR)=59.978 E(VDW )=1826.399 E(ELEC)=-27336.079 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=88.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21571.798 grad(E)=0.735 E(BOND)=689.533 E(ANGL)=257.672 | | E(DIHE)=2835.879 E(IMPR)=59.824 E(VDW )=1825.925 E(ELEC)=-27335.190 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=88.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21573.010 grad(E)=0.501 E(BOND)=689.442 E(ANGL)=257.113 | | E(DIHE)=2836.015 E(IMPR)=59.716 E(VDW )=1827.506 E(ELEC)=-27337.291 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=88.793 | | E(COUP)=0.000 E(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 =-21573.234 grad(E)=0.675 E(BOND)=689.556 E(ANGL)=256.853 | | E(DIHE)=2836.118 E(IMPR)=59.895 E(VDW )=1828.555 E(ELEC)=-27338.660 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=88.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21574.716 grad(E)=0.634 E(BOND)=689.099 E(ANGL)=256.346 | | E(DIHE)=2836.074 E(IMPR)=60.029 E(VDW )=1830.625 E(ELEC)=-27341.032 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=88.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21574.797 grad(E)=0.796 E(BOND)=689.074 E(ANGL)=256.267 | | E(DIHE)=2836.067 E(IMPR)=60.214 E(VDW )=1831.244 E(ELEC)=-27341.726 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=88.592 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21575.507 grad(E)=1.333 E(BOND)=689.103 E(ANGL)=256.545 | | E(DIHE)=2835.979 E(IMPR)=60.841 E(VDW )=1833.922 E(ELEC)=-27345.838 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=88.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21575.808 grad(E)=0.817 E(BOND)=689.010 E(ANGL)=256.387 | | E(DIHE)=2836.007 E(IMPR)=60.231 E(VDW )=1832.966 E(ELEC)=-27344.389 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=88.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.095 grad(E)=0.547 E(BOND)=688.966 E(ANGL)=256.772 | | E(DIHE)=2835.924 E(IMPR)=59.973 E(VDW )=1834.666 E(ELEC)=-27347.455 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=88.497 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21577.199 grad(E)=0.687 E(BOND)=689.055 E(ANGL)=256.993 | | E(DIHE)=2835.899 E(IMPR)=60.047 E(VDW )=1835.316 E(ELEC)=-27348.605 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=88.485 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.282 grad(E)=0.725 E(BOND)=688.748 E(ANGL)=257.121 | | E(DIHE)=2835.897 E(IMPR)=60.054 E(VDW )=1836.982 E(ELEC)=-27351.150 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=88.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.294 grad(E)=0.805 E(BOND)=688.737 E(ANGL)=257.153 | | E(DIHE)=2835.898 E(IMPR)=60.121 E(VDW )=1837.179 E(ELEC)=-27351.447 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=88.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.236 grad(E)=0.765 E(BOND)=688.346 E(ANGL)=257.030 | | E(DIHE)=2835.925 E(IMPR)=60.121 E(VDW )=1838.984 E(ELEC)=-27353.656 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=88.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.255 grad(E)=0.665 E(BOND)=688.367 E(ANGL)=257.027 | | E(DIHE)=2835.920 E(IMPR)=60.038 E(VDW )=1838.761 E(ELEC)=-27353.388 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=88.543 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.216 grad(E)=0.472 E(BOND)=687.929 E(ANGL)=256.687 | | E(DIHE)=2835.850 E(IMPR)=59.975 E(VDW )=1839.768 E(ELEC)=-27354.482 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=88.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21580.482 grad(E)=0.666 E(BOND)=687.707 E(ANGL)=256.504 | | E(DIHE)=2835.797 E(IMPR)=60.182 E(VDW )=1840.659 E(ELEC)=-27355.432 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=88.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21581.482 grad(E)=0.858 E(BOND)=688.026 E(ANGL)=256.557 | | E(DIHE)=2835.632 E(IMPR)=60.378 E(VDW )=1842.577 E(ELEC)=-27359.023 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=88.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.516 grad(E)=0.719 E(BOND)=687.936 E(ANGL)=256.519 | | E(DIHE)=2835.656 E(IMPR)=60.240 E(VDW )=1842.276 E(ELEC)=-27358.469 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=88.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.611 grad(E)=0.609 E(BOND)=688.706 E(ANGL)=256.771 | | E(DIHE)=2835.555 E(IMPR)=60.030 E(VDW )=1843.895 E(ELEC)=-27362.077 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=88.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21582.614 grad(E)=0.646 E(BOND)=688.769 E(ANGL)=256.797 | | E(DIHE)=2835.550 E(IMPR)=60.052 E(VDW )=1843.996 E(ELEC)=-27362.300 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=88.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.702 grad(E)=0.589 E(BOND)=689.555 E(ANGL)=256.693 | | E(DIHE)=2835.670 E(IMPR)=59.958 E(VDW )=1845.411 E(ELEC)=-27365.553 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=89.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.769 grad(E)=0.747 E(BOND)=689.880 E(ANGL)=256.710 | | E(DIHE)=2835.712 E(IMPR)=60.063 E(VDW )=1845.866 E(ELEC)=-27366.582 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=89.095 | | E(COUP)=0.000 E(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 =-21584.393 grad(E)=1.067 E(BOND)=690.509 E(ANGL)=256.278 | | E(DIHE)=2835.729 E(IMPR)=60.492 E(VDW )=1847.735 E(ELEC)=-27369.780 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=89.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21584.560 grad(E)=0.692 E(BOND)=690.258 E(ANGL)=256.375 | | E(DIHE)=2835.722 E(IMPR)=60.097 E(VDW )=1847.141 E(ELEC)=-27368.775 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=89.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.520 grad(E)=0.463 E(BOND)=690.110 E(ANGL)=255.921 | | E(DIHE)=2835.604 E(IMPR)=59.970 E(VDW )=1848.244 E(ELEC)=-27370.024 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=89.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21585.725 grad(E)=0.619 E(BOND)=690.155 E(ANGL)=255.694 | | E(DIHE)=2835.526 E(IMPR)=60.078 E(VDW )=1849.051 E(ELEC)=-27370.921 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=89.093 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.613 grad(E)=0.796 E(BOND)=690.175 E(ANGL)=255.661 | | E(DIHE)=2835.432 E(IMPR)=60.136 E(VDW )=1850.736 E(ELEC)=-27373.286 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=88.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.615 grad(E)=0.761 E(BOND)=690.165 E(ANGL)=255.657 | | E(DIHE)=2835.436 E(IMPR)=60.109 E(VDW )=1850.662 E(ELEC)=-27373.184 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=88.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.568 grad(E)=0.581 E(BOND)=690.453 E(ANGL)=255.928 | | E(DIHE)=2835.400 E(IMPR)=59.949 E(VDW )=1852.245 E(ELEC)=-27375.919 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=88.870 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.572 grad(E)=0.623 E(BOND)=690.490 E(ANGL)=255.959 | | E(DIHE)=2835.397 E(IMPR)=59.974 E(VDW )=1852.367 E(ELEC)=-27376.125 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=88.861 | | E(COUP)=0.000 E(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 =-21588.517 grad(E)=0.438 E(BOND)=690.558 E(ANGL)=256.088 | | E(DIHE)=2835.551 E(IMPR)=59.709 E(VDW )=1853.404 E(ELEC)=-27378.164 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=88.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.804 grad(E)=0.613 E(BOND)=690.808 E(ANGL)=256.336 | | E(DIHE)=2835.708 E(IMPR)=59.688 E(VDW )=1854.387 E(ELEC)=-27380.055 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=88.755 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21589.822 grad(E)=0.803 E(BOND)=690.067 E(ANGL)=256.305 | | E(DIHE)=2835.823 E(IMPR)=59.537 E(VDW )=1856.021 E(ELEC)=-27381.951 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=88.759 | | E(COUP)=0.000 E(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 =-21589.845 grad(E)=0.695 E(BOND)=690.122 E(ANGL)=256.283 | | E(DIHE)=2835.805 E(IMPR)=59.478 E(VDW )=1855.806 E(ELEC)=-27381.707 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=88.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.407 grad(E)=0.983 E(BOND)=689.244 E(ANGL)=256.102 | | E(DIHE)=2835.688 E(IMPR)=59.781 E(VDW )=1857.153 E(ELEC)=-27382.743 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=88.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21590.558 grad(E)=0.637 E(BOND)=689.464 E(ANGL)=256.122 | | E(DIHE)=2835.724 E(IMPR)=59.464 E(VDW )=1856.724 E(ELEC)=-27382.420 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=88.782 | | E(COUP)=0.000 E(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 =-21591.362 grad(E)=0.436 E(BOND)=689.119 E(ANGL)=255.995 | | E(DIHE)=2835.610 E(IMPR)=59.372 E(VDW )=1857.528 E(ELEC)=-27383.346 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=88.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21591.472 grad(E)=0.573 E(BOND)=689.029 E(ANGL)=255.982 | | E(DIHE)=2835.556 E(IMPR)=59.473 E(VDW )=1857.962 E(ELEC)=-27383.836 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=88.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.185 grad(E)=0.721 E(BOND)=689.365 E(ANGL)=256.051 | | E(DIHE)=2835.600 E(IMPR)=59.514 E(VDW )=1859.019 E(ELEC)=-27386.170 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=88.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.186 grad(E)=0.695 E(BOND)=689.347 E(ANGL)=256.045 | | E(DIHE)=2835.598 E(IMPR)=59.497 E(VDW )=1858.980 E(ELEC)=-27386.087 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=88.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.960 grad(E)=0.511 E(BOND)=689.847 E(ANGL)=256.260 | | E(DIHE)=2835.691 E(IMPR)=59.287 E(VDW )=1860.010 E(ELEC)=-27388.565 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=88.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.966 grad(E)=0.555 E(BOND)=689.909 E(ANGL)=256.290 | | E(DIHE)=2835.700 E(IMPR)=59.304 E(VDW )=1860.107 E(ELEC)=-27388.795 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=88.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21593.722 grad(E)=0.402 E(BOND)=689.923 E(ANGL)=256.375 | | E(DIHE)=2835.751 E(IMPR)=59.214 E(VDW )=1860.765 E(ELEC)=-27390.210 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=88.883 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21594.021 grad(E)=0.579 E(BOND)=690.139 E(ANGL)=256.592 | | E(DIHE)=2835.816 E(IMPR)=59.302 E(VDW )=1861.528 E(ELEC)=-27391.813 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=88.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-21594.767 grad(E)=0.852 E(BOND)=690.042 E(ANGL)=256.450 | | E(DIHE)=2835.993 E(IMPR)=59.378 E(VDW )=1862.860 E(ELEC)=-27393.845 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=88.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21594.837 grad(E)=0.645 E(BOND)=690.010 E(ANGL)=256.448 | | E(DIHE)=2835.949 E(IMPR)=59.222 E(VDW )=1862.553 E(ELEC)=-27393.386 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=88.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.688 grad(E)=0.533 E(BOND)=690.302 E(ANGL)=256.357 | | E(DIHE)=2836.160 E(IMPR)=59.120 E(VDW )=1863.632 E(ELEC)=-27395.532 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=88.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.690 grad(E)=0.556 E(BOND)=690.325 E(ANGL)=256.360 | | E(DIHE)=2836.170 E(IMPR)=59.134 E(VDW )=1863.682 E(ELEC)=-27395.629 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=88.646 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21596.436 grad(E)=0.510 E(BOND)=690.779 E(ANGL)=256.510 | | E(DIHE)=2836.238 E(IMPR)=59.228 E(VDW )=1864.591 E(ELEC)=-27397.826 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=88.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.457 grad(E)=0.603 E(BOND)=690.904 E(ANGL)=256.562 | | E(DIHE)=2836.255 E(IMPR)=59.314 E(VDW )=1864.777 E(ELEC)=-27398.269 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=88.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.993 grad(E)=0.766 E(BOND)=691.405 E(ANGL)=256.815 | | E(DIHE)=2836.411 E(IMPR)=59.490 E(VDW )=1865.911 E(ELEC)=-27400.788 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=88.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21597.046 grad(E)=0.572 E(BOND)=691.255 E(ANGL)=256.735 | | E(DIHE)=2836.374 E(IMPR)=59.333 E(VDW )=1865.645 E(ELEC)=-27400.204 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=88.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.729 grad(E)=0.413 E(BOND)=691.096 E(ANGL)=256.674 | | E(DIHE)=2836.476 E(IMPR)=59.167 E(VDW )=1866.425 E(ELEC)=-27401.349 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=88.353 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21597.789 grad(E)=0.529 E(BOND)=691.093 E(ANGL)=256.684 | | E(DIHE)=2836.523 E(IMPR)=59.205 E(VDW )=1866.740 E(ELEC)=-27401.803 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=88.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21598.432 grad(E)=0.631 E(BOND)=690.440 E(ANGL)=256.311 | | E(DIHE)=2836.535 E(IMPR)=59.092 E(VDW )=1867.606 E(ELEC)=-27402.277 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=88.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.432 grad(E)=0.637 E(BOND)=690.435 E(ANGL)=256.308 | | E(DIHE)=2836.535 E(IMPR)=59.094 E(VDW )=1867.614 E(ELEC)=-27402.282 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=88.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.021 grad(E)=0.566 E(BOND)=689.934 E(ANGL)=256.050 | | E(DIHE)=2836.630 E(IMPR)=58.868 E(VDW )=1868.451 E(ELEC)=-27402.874 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=88.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21599.025 grad(E)=0.521 E(BOND)=689.963 E(ANGL)=256.063 | | E(DIHE)=2836.622 E(IMPR)=58.854 E(VDW )=1868.387 E(ELEC)=-27402.830 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=88.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.632 grad(E)=0.354 E(BOND)=689.883 E(ANGL)=256.043 | | E(DIHE)=2836.773 E(IMPR)=58.812 E(VDW )=1868.823 E(ELEC)=-27403.836 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=88.349 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.867 grad(E)=0.468 E(BOND)=689.957 E(ANGL)=256.126 | | E(DIHE)=2836.952 E(IMPR)=58.902 E(VDW )=1869.324 E(ELEC)=-27404.960 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=88.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21600.452 grad(E)=0.667 E(BOND)=689.929 E(ANGL)=256.157 | | E(DIHE)=2837.004 E(IMPR)=59.276 E(VDW )=1870.040 E(ELEC)=-27406.820 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=88.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.464 grad(E)=0.581 E(BOND)=689.909 E(ANGL)=256.138 | | E(DIHE)=2836.997 E(IMPR)=59.185 E(VDW )=1869.949 E(ELEC)=-27406.588 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=88.465 | | E(COUP)=0.000 E(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 =-21600.936 grad(E)=0.582 E(BOND)=689.935 E(ANGL)=256.170 | | E(DIHE)=2836.995 E(IMPR)=59.280 E(VDW )=1870.583 E(ELEC)=-27407.933 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=88.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.957 grad(E)=0.472 E(BOND)=689.910 E(ANGL)=256.151 | | E(DIHE)=2836.995 E(IMPR)=59.199 E(VDW )=1870.471 E(ELEC)=-27407.701 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=88.503 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.465 grad(E)=0.342 E(BOND)=689.731 E(ANGL)=255.969 | | E(DIHE)=2836.998 E(IMPR)=59.158 E(VDW )=1870.796 E(ELEC)=-27408.049 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=88.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.681 grad(E)=0.494 E(BOND)=689.649 E(ANGL)=255.839 | | E(DIHE)=2837.006 E(IMPR)=59.254 E(VDW )=1871.196 E(ELEC)=-27408.463 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=88.463 | | E(COUP)=0.000 E(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 =-21602.045 grad(E)=0.908 E(BOND)=690.019 E(ANGL)=255.668 | | E(DIHE)=2837.222 E(IMPR)=59.450 E(VDW )=1871.964 E(ELEC)=-27410.066 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=88.354 | | E(COUP)=0.000 E(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 =-21602.164 grad(E)=0.585 E(BOND)=689.854 E(ANGL)=255.698 | | E(DIHE)=2837.149 E(IMPR)=59.223 E(VDW )=1871.706 E(ELEC)=-27409.536 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=88.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.706 grad(E)=0.435 E(BOND)=690.373 E(ANGL)=255.741 | | E(DIHE)=2837.297 E(IMPR)=59.063 E(VDW )=1872.222 E(ELEC)=-27411.097 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=88.291 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.714 grad(E)=0.487 E(BOND)=690.460 E(ANGL)=255.756 | | E(DIHE)=2837.318 E(IMPR)=59.080 E(VDW )=1872.294 E(ELEC)=-27411.311 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=88.278 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.261 grad(E)=0.347 E(BOND)=690.825 E(ANGL)=255.947 | | E(DIHE)=2837.262 E(IMPR)=58.996 E(VDW )=1872.654 E(ELEC)=-27412.592 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=88.186 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.380 grad(E)=0.483 E(BOND)=691.171 E(ANGL)=256.138 | | E(DIHE)=2837.224 E(IMPR)=59.070 E(VDW )=1872.926 E(ELEC)=-27413.531 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=88.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21603.925 grad(E)=0.625 E(BOND)=691.366 E(ANGL)=256.322 | | E(DIHE)=2837.092 E(IMPR)=59.328 E(VDW )=1873.459 E(ELEC)=-27414.835 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=87.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21603.939 grad(E)=0.535 E(BOND)=691.317 E(ANGL)=256.282 | | E(DIHE)=2837.110 E(IMPR)=59.243 E(VDW )=1873.383 E(ELEC)=-27414.656 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=87.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.464 grad(E)=0.491 E(BOND)=691.049 E(ANGL)=256.204 | | E(DIHE)=2836.978 E(IMPR)=59.264 E(VDW )=1873.788 E(ELEC)=-27414.929 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=87.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21604.466 grad(E)=0.462 E(BOND)=691.057 E(ANGL)=256.204 | | E(DIHE)=2836.985 E(IMPR)=59.244 E(VDW )=1873.765 E(ELEC)=-27414.914 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=87.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.967 grad(E)=0.394 E(BOND)=690.678 E(ANGL)=256.056 | | E(DIHE)=2836.887 E(IMPR)=59.263 E(VDW )=1873.983 E(ELEC)=-27415.072 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=87.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.011 grad(E)=0.519 E(BOND)=690.569 E(ANGL)=256.023 | | E(DIHE)=2836.849 E(IMPR)=59.349 E(VDW )=1874.073 E(ELEC)=-27415.134 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=87.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.417 grad(E)=0.574 E(BOND)=690.420 E(ANGL)=256.070 | | E(DIHE)=2836.811 E(IMPR)=59.475 E(VDW )=1874.332 E(ELEC)=-27415.916 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=87.853 | | E(COUP)=0.000 E(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 =-21605.445 grad(E)=0.445 E(BOND)=690.429 E(ANGL)=256.047 | | E(DIHE)=2836.818 E(IMPR)=59.377 E(VDW )=1874.278 E(ELEC)=-27415.757 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=87.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.911 grad(E)=0.320 E(BOND)=690.440 E(ANGL)=256.144 | | E(DIHE)=2836.856 E(IMPR)=59.351 E(VDW )=1874.326 E(ELEC)=-27416.390 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=87.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.028 grad(E)=0.452 E(BOND)=690.531 E(ANGL)=256.275 | | E(DIHE)=2836.891 E(IMPR)=59.438 E(VDW )=1874.371 E(ELEC)=-27416.902 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=87.900 | | E(COUP)=0.000 E(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 =-21606.416 grad(E)=0.719 E(BOND)=690.420 E(ANGL)=256.344 | | E(DIHE)=2836.918 E(IMPR)=59.567 E(VDW )=1874.350 E(ELEC)=-27417.331 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=87.951 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.465 grad(E)=0.527 E(BOND)=690.417 E(ANGL)=256.308 | | E(DIHE)=2836.910 E(IMPR)=59.444 E(VDW )=1874.353 E(ELEC)=-27417.225 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=87.938 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21606.865 grad(E)=0.475 E(BOND)=690.160 E(ANGL)=256.094 | | E(DIHE)=2836.925 E(IMPR)=59.480 E(VDW )=1874.297 E(ELEC)=-27417.167 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=87.970 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21606.868 grad(E)=0.437 E(BOND)=690.173 E(ANGL)=256.107 | | E(DIHE)=2836.924 E(IMPR)=59.456 E(VDW )=1874.301 E(ELEC)=-27417.172 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=87.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.279 grad(E)=0.301 E(BOND)=689.937 E(ANGL)=255.764 | | E(DIHE)=2836.970 E(IMPR)=59.412 E(VDW )=1874.272 E(ELEC)=-27417.053 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=87.977 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.405 grad(E)=0.414 E(BOND)=689.799 E(ANGL)=255.491 | | E(DIHE)=2837.019 E(IMPR)=59.485 E(VDW )=1874.250 E(ELEC)=-27416.938 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=87.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21607.837 grad(E)=0.557 E(BOND)=690.257 E(ANGL)=255.386 | | E(DIHE)=2837.173 E(IMPR)=59.561 E(VDW )=1874.135 E(ELEC)=-27417.834 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=88.010 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21607.841 grad(E)=0.506 E(BOND)=690.206 E(ANGL)=255.388 | | E(DIHE)=2837.159 E(IMPR)=59.532 E(VDW )=1874.145 E(ELEC)=-27417.755 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=88.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.237 grad(E)=0.452 E(BOND)=690.826 E(ANGL)=255.510 | | E(DIHE)=2837.212 E(IMPR)=59.575 E(VDW )=1873.973 E(ELEC)=-27418.775 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=88.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.240 grad(E)=0.412 E(BOND)=690.767 E(ANGL)=255.495 | | E(DIHE)=2837.207 E(IMPR)=59.548 E(VDW )=1873.987 E(ELEC)=-27418.689 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=88.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.637 grad(E)=0.286 E(BOND)=690.975 E(ANGL)=255.521 | | E(DIHE)=2837.203 E(IMPR)=59.491 E(VDW )=1873.851 E(ELEC)=-27419.121 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=88.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.781 grad(E)=0.390 E(BOND)=691.298 E(ANGL)=255.616 | | E(DIHE)=2837.202 E(IMPR)=59.517 E(VDW )=1873.712 E(ELEC)=-27419.579 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=88.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-21609.118 grad(E)=0.669 E(BOND)=691.255 E(ANGL)=255.060 | | E(DIHE)=2837.369 E(IMPR)=59.624 E(VDW )=1873.455 E(ELEC)=-27419.400 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=88.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.153 grad(E)=0.504 E(BOND)=691.239 E(ANGL)=255.173 | | E(DIHE)=2837.329 E(IMPR)=59.533 E(VDW )=1873.514 E(ELEC)=-27419.443 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=88.063 | | E(COUP)=0.000 E(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 =-21609.515 grad(E)=0.405 E(BOND)=691.171 E(ANGL)=254.758 | | E(DIHE)=2837.448 E(IMPR)=59.478 E(VDW )=1873.310 E(ELEC)=-27419.227 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=88.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.515 grad(E)=0.394 E(BOND)=691.170 E(ANGL)=254.767 | | E(DIHE)=2837.444 E(IMPR)=59.474 E(VDW )=1873.315 E(ELEC)=-27419.233 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=88.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.847 grad(E)=0.292 E(BOND)=691.210 E(ANGL)=254.754 | | E(DIHE)=2837.454 E(IMPR)=59.456 E(VDW )=1873.192 E(ELEC)=-27419.456 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=88.131 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.975 grad(E)=0.430 E(BOND)=691.329 E(ANGL)=254.787 | | E(DIHE)=2837.466 E(IMPR)=59.540 E(VDW )=1873.061 E(ELEC)=-27419.702 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=88.178 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.243 grad(E)=0.638 E(BOND)=691.337 E(ANGL)=255.044 | | E(DIHE)=2837.340 E(IMPR)=59.711 E(VDW )=1872.821 E(ELEC)=-27420.140 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=88.283 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21610.299 grad(E)=0.432 E(BOND)=691.310 E(ANGL)=254.953 | | E(DIHE)=2837.376 E(IMPR)=59.571 E(VDW )=1872.889 E(ELEC)=-27420.012 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=88.251 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.675 grad(E)=0.336 E(BOND)=691.008 E(ANGL)=255.083 | | E(DIHE)=2837.260 E(IMPR)=59.633 E(VDW )=1872.675 E(ELEC)=-27420.048 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=88.313 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.684 grad(E)=0.391 E(BOND)=690.968 E(ANGL)=255.117 | | E(DIHE)=2837.239 E(IMPR)=59.676 E(VDW )=1872.636 E(ELEC)=-27420.055 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=88.324 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.044 grad(E)=0.352 E(BOND)=690.487 E(ANGL)=255.094 | | E(DIHE)=2837.286 E(IMPR)=59.690 E(VDW )=1872.382 E(ELEC)=-27419.707 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=88.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.053 grad(E)=0.409 E(BOND)=690.414 E(ANGL)=255.099 | | E(DIHE)=2837.295 E(IMPR)=59.723 E(VDW )=1872.337 E(ELEC)=-27419.644 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=88.342 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21611.406 grad(E)=0.421 E(BOND)=689.955 E(ANGL)=255.015 | | E(DIHE)=2837.380 E(IMPR)=59.744 E(VDW )=1872.062 E(ELEC)=-27419.166 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=88.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.407 grad(E)=0.404 E(BOND)=689.970 E(ANGL)=255.016 | | E(DIHE)=2837.377 E(IMPR)=59.734 E(VDW )=1872.072 E(ELEC)=-27419.185 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=88.309 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.454 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.344 E(NOE)= 5.906 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.889 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.758 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.454 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.344 E(NOE)= 5.906 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.126 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.205 E(NOE)= 2.108 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.386 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.906 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.819 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.974 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.889 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.150 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.758 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.454 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.344 E(NOE)= 5.906 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.582 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.839 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.126 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.205 E(NOE)= 2.108 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.386 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.831 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.191 E(NOE)= 1.826 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.485 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.125 E(NOE)= 0.778 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.539 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.606 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.156 E(NOE)= 1.220 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.663 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.407 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.197 E(NOE)= 1.940 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.522 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.536 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.798 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.142 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.815 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.185 E(NOE)= 1.716 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.665 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.185 E(NOE)= 1.715 ========== spectrum 1 restraint 966 ========== set-i-atoms 49 TRP HB1 set-j-atoms 49 TRP HD1 R= 3.697 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.291 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.151 E(NOE)= 1.143 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.067 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.273 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.173 E(NOE)= 1.490 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.346861E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.686 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.685685 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.467 1.525 -0.058 0.854 250.000 ( 18 N | 18 CA ) 1.407 1.458 -0.051 0.661 250.000 ( 17 C | 18 N ) 1.250 1.329 -0.079 1.544 250.000 ( 39 N | 39 CA ) 1.406 1.458 -0.052 0.678 250.000 ( 40 N | 40 CA ) 1.357 1.458 -0.101 2.547 250.000 ( 39 C | 40 N ) 1.258 1.329 -0.071 1.245 250.000 ( 40 C | 41 N ) 1.270 1.329 -0.059 0.869 250.000 ( 45 N | 45 CA ) 1.399 1.458 -0.059 0.876 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188732E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 CA | 18 CB | 18 HB ) 102.992 108.278 -5.285 0.425 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.912 109.283 -5.371 0.439 50.000 ( 31 HN | 31 N | 31 CA ) 113.503 119.237 -5.734 0.501 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.545 109.283 -5.738 0.502 50.000 ( 30 C | 31 N | 31 HN ) 124.483 119.249 5.235 0.417 50.000 ( 36 HN | 36 N | 36 CA ) 124.994 119.237 5.758 0.505 50.000 ( 38 N | 38 CA | 38 HA ) 101.826 108.051 -6.224 0.590 50.000 ( 38 HA | 38 CA | 38 C ) 103.725 108.991 -5.267 0.422 50.000 ( 39 N | 39 CA | 39 C ) 105.601 111.140 -5.538 2.336 250.000 ( 39 HB | 39 CB | 39 OG1 ) 115.425 108.693 6.732 0.690 50.000 ( 40 HN | 40 N | 40 CA ) 114.023 119.237 -5.213 0.414 50.000 ( 40 N | 40 CA | 40 HA ) 101.509 108.051 -6.542 0.652 50.000 ( 40 CA | 40 CB | 40 HB2 ) 100.485 109.283 -8.798 1.179 50.000 ( 40 CA | 40 CB | 40 CG ) 121.927 116.039 5.888 2.640 250.000 ( 40 CB | 40 CG | 40 HG ) 100.399 109.249 -8.849 1.193 50.000 ( 39 C | 40 N | 40 HN ) 124.320 119.249 5.071 0.392 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.175 124.504 -7.329 0.818 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.467 125.880 5.587 0.475 50.000 ( 74 N | 74 CA | 74 C ) 104.244 111.140 -6.895 3.621 250.000 ( 74 CA | 74 CB | 74 CG ) 120.253 114.059 6.194 2.921 250.000 ( 74 CB | 74 CG | 74 CD ) 116.386 111.312 5.074 1.960 250.000 ( 80 HN | 80 N | 80 CA ) 114.131 119.237 -5.105 0.397 50.000 ( 97 HN | 97 N | 97 CA ) 113.104 119.237 -6.133 0.573 50.000 ( 98 HA | 98 CA | 98 C ) 114.697 108.991 5.705 0.496 50.000 ( 100 N | 100 CA | 100 HA ) 101.124 108.051 -6.927 0.731 50.000 ( 100 HA | 100 CA | 100 C ) 114.217 108.991 5.225 0.416 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.970 109.283 -5.313 0.430 50.000 ( 111 CB | 111 CG | 111 CD ) 116.477 111.312 5.165 2.031 250.000 ( 111 CG | 111 CD | 111 HD1 ) 103.544 108.724 -5.180 0.409 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.451 109.283 -6.832 0.711 50.000 ( 123 CB | 123 CG | 123 HG ) 101.396 109.249 -7.852 0.939 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.095 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09496 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 171.887 180.000 8.113 2.005 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.234 180.000 -5.766 1.013 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.699 180.000 5.301 0.856 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.963 180.000 -7.037 1.509 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.034 180.000 5.966 1.084 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.980 180.000 5.020 0.768 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.551 180.000 5.449 0.905 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.474 180.000 5.526 0.930 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -171.528 180.000 -8.472 2.187 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 172.174 180.000 7.826 1.866 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -174.299 180.000 -5.701 0.990 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.430 180.000 -5.570 0.945 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.374 180.000 -6.626 1.338 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.214 180.000 -5.786 1.020 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.000 180.000 -6.000 1.096 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.526 180.000 6.474 1.277 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.555 180.000 6.445 1.265 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.235 180.000 -5.765 1.013 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 172.302 180.000 7.698 1.805 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.217 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21737 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool 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 = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) 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: 1960 atoms have been selected out of 5854 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5854 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 200049 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4217.809 grad(E)=2.687 E(BOND)=65.482 E(ANGL)=203.590 | | E(DIHE)=567.475 E(IMPR)=59.734 E(VDW )=-516.046 E(ELEC)=-4691.654 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=88.309 | | 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 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5854 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_12.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= 5854 current= 0 HEAP: maximum use= 2735248 current use= 822672 X-PLOR: total CPU time= 3333.0699 s X-PLOR: entry time at 16:32:21 10-Sep-04 X-PLOR: exit time at 17:27:57 10-Sep-04