XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:54:37 X-PLOR>remarks Analysis protocol 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:1xxx_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_15.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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (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/at3g01050/valid/168e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 3-Feb-04 23:10:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_15_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE: 3-Feb-04 23:12:57 created by user: volkman COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA GLU 1 3.039 -0.442 -1.046 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.361 -0.833 -2.313 1.00 0.00 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 NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 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92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 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 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) SELRPN> (segi " " and resi 65 and name n ) force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) SELRPN> (segi " " and resi 89 and name ca ) SELRPN> (segi " " and resi 89 and name c ) force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN> (segi " " and resi 89 and name ca ) SELRPN> (segi " " and resi 89 and name c ) SELRPN> (segi " " and resi 90 and name n ) force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN> (segi " " and resi 90 and name n ) SELRPN> (segi " " and resi 90 and name ca ) SELRPN> (segi " " and resi 90 and name c ) force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN> (segi " " and resi 90 and name ca ) SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) force-constant= 1 135 21 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.437 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.227 E(NOE)= 2.584 ========== spectrum 1 restraint 522 ========== set-i-atoms 26 PRO HB1 set-j-atoms 28 ALA HN R= 3.765 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.245 E(NOE)= 2.991 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.243 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.243 E(NOE)= 2.952 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) 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 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.597 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.836 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 78 ========== set-i-atoms 43 PRO HB1 set-j-atoms 46 LYS HN R= 3.987 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.197 E(NOE)= 1.931 ========== spectrum 1 restraint 357 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.900 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 414 ========== set-i-atoms 81 LEU HA set-j-atoms 82 ALA HN R= 2.845 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.135 E(NOE)= 0.914 ========== spectrum 1 restraint 431 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB1 R= 3.700 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 443 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB2 R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.399 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 493 ========== set-i-atoms 8 LEU HN set-j-atoms 25 PHE HN R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 496 ========== set-i-atoms 7 GLN HN set-j-atoms 7 GLN HB1 R= 3.664 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.437 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.227 E(NOE)= 2.584 ========== spectrum 1 restraint 522 ========== set-i-atoms 26 PRO HB1 set-j-atoms 28 ALA HN R= 3.765 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.245 E(NOE)= 2.991 ========== spectrum 1 restraint 577 ========== set-i-atoms 58 LEU HN set-j-atoms 65 LEU HN R= 4.056 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.179 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.159 E(NOE)= 1.268 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.477 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.337 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 634 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HG1 R= 4.291 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.243 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.243 E(NOE)= 2.952 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 19 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 19 of 1137 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.305 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($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>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 44 NE | 44 HE ) 1.113 0.980 0.133 17.820 1000.000 ( 74 CD1 | 74 CE1 ) 1.440 1.382 0.058 3.397 1000.000 ( 74 CD2 | 74 CE2 ) 1.439 1.382 0.057 3.275 1000.000 Number of violations greater 0.050: 3 RMS deviation= 0.008 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 95.054 118.099 -23.045 80.884 500.000 ( 13 HE | 13 NE | 13 CZ ) 140.312 119.249 21.064 67.575 500.000 ( 15 CA | 15 CB | 15 OG1 ) 104.051 109.600 -5.549 4.690 500.000 ( 15 OG1 | 15 CB | 15 CG2 ) 104.106 109.300 -5.194 4.109 500.000 ( 29 CA | 29 CB | 29 OG1 ) 104.086 109.600 -5.514 4.630 500.000 ( 29 OG1 | 29 CB | 29 CG2 ) 104.109 109.300 -5.191 4.104 500.000 ( 30 CA | 30 CB | 30 OG1 ) 104.082 109.600 -5.518 4.638 500.000 ( 30 OG1 | 30 CB | 30 CG2 ) 104.045 109.300 -5.255 4.206 500.000 ( 37 CA | 37 CB | 37 OG1 ) 104.076 109.600 -5.524 4.647 500.000 ( 37 OG1 | 37 CB | 37 CG2 ) 104.079 109.300 -5.221 4.152 500.000 ( 44 CD | 44 NE | 44 HE ) 69.860 118.099 -48.238 354.412 500.000 ( 44 HE | 44 NE | 44 CZ ) 150.405 119.249 31.156 147.845 500.000 ( 52 CA | 52 CB | 52 OG1 ) 104.125 109.600 -5.475 4.565 500.000 ( 52 OG1 | 52 CB | 52 CG2 ) 104.085 109.300 -5.215 4.142 500.000 ( 70 CA | 70 CB | 70 OG1 ) 104.113 109.600 -5.487 4.585 500.000 ( 70 OG1 | 70 CB | 70 CG2 ) 104.075 109.300 -5.225 4.159 500.000 ( 75 CD | 75 NE | 75 HE ) 74.471 118.099 -43.628 289.907 500.000 ( 75 HE | 75 NE | 75 CZ ) 138.977 119.249 19.728 59.276 500.000 ( 86 CA | 86 CB | 86 OG1 ) 104.102 109.600 -5.498 4.604 500.000 ( 86 OG1 | 86 CB | 86 CG2 ) 104.093 109.300 -5.207 4.129 500.000 ( 87 CA | 87 CB | 87 OG1 ) 104.116 109.600 -5.484 4.581 500.000 ( 87 OG1 | 87 CB | 87 CG2 ) 104.104 109.300 -5.196 4.112 500.000 ( 97 CA | 97 CB | 97 OG1 ) 104.084 109.600 -5.516 4.634 500.000 ( 97 OG1 | 97 CB | 97 CG2 ) 104.109 109.300 -5.191 4.104 500.000 Number of violations greater 5.000: 24 RMS deviation= 1.891 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 44 NE | 44 CD | 44 CZ | 44 HE ) -21.579 0.005 21.584 70.958 500.000 0 ( 44 CZ | 44 NH2 | 44 HE | 44 NE ) -45.670 -0.012 45.658 317.513 500.000 0 ( 75 NE | 75 CD | 75 CZ | 75 HE ) 27.563 0.005 -27.558 115.666 500.000 0 ( 75 CZ | 75 NH2 | 75 HE | 75 NE ) 54.370 -0.012 -54.383 450.447 500.000 0 Number of violations greater 5.000: 4 RMS deviation= 2.867 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 146706 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =544.977 grad(E)=55.337 E(BOND)=97.946 E(ANGL)=1592.355 | | E(DIHE)=715.736 E(IMPR)=969.214 E(VDW )=183.686 E(ELEC)=-3042.405 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=27.755 | | 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 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1514750 current use= 822672 X-PLOR: total CPU time= 1.4700 s X-PLOR: entry time at 22:54:37 3-Feb-04 X-PLOR: exit time at 22:54:38 3-Feb-04