XPLOR-NIH version 2.10-pre1 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: [unknown] on: x86/Linux at: 09-Mar-05 12:10:12 X-PLOR>remarks file: relaxation/refine.inp X-PLOR>remarks relaxation matrix refinement using the method of X-PLOR>remarks Yip and Case (1989), JMR 83, 643-648. X-PLOR> X-PLOR>set seed 584930 end { seed for random velocity assignemnt } X-PLOR> X-PLOR>structure STRUcture>PSF REMARKS FILENAME="c2.psf" REMARKS generic parameter file for all-h proteins PARALLHSA.PRO REMARKS based on PARMALLH6.PRO REMARKS DATE:26-Nov-91 15:16:25 created by user: nilges XPLOR: current counts (number in parenthesis is maximum) NATOM= 114(MAXA= 200) NBOND= 119(MAXB= 200) NTHETA= 214(MAXT= 400) NGRP= 6(MAXGRP= 100) NPHI= 11(MAXP= 100) NIMPHI= 68(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 18(MAXNB= 100) STRUcture>end { read structure file } X-PLOR> X-PLOR>coor COOR>REMARK FILENAME="USER:[NILGES.C2]C2_01.SAF;2" COOR>REMARK randoma01 final structure COOR>REMARK DATE: 3-JUN-89 18:50:57 created by user: NILGES COOR>ATOM 1 N PHE 1 2.099 -0.708 -0.487 1.00 0.00 COOR>ATOM 2 HN PHE 1 2.770 -0.387 -1.118 1.00 0.00 X-PLOR> X-PLOR>parameter { set energy parameters } PARRDR> @TOPPAR:parallhdg.pro ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg.pro opened. PARRDR>remark file parallhdg.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR> PARRDR>set message off echo off end PARRDR> nbonds NBDSET> atom nbxmod -3 tolerance 0.5 NBDSET> repel 0.75 rcon 4.0 rexp 2 cutnb 4.5 NBDSET> end PARRDR>end X-PLOR>flags include relaxation end { include the relaxation energy term } X-PLOR> X-PLOR>relaxation RELAx> nrestraints 200 { expected number of restraints } RELAx> RELAx>{ ============================= specify the physical parameters of the system } RELAx> RELAx> group DMSO { a group of spectra, DMSO, is defined } RELAx> unresolved DMSO EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> average 3 { r-3 average to methyl groups } RELAx> omega DMSO 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel DMSO { correlation times ( in s) } TAUCorrelation> model lipari { and order parameters } TAUCorrelation> vector (name hn or name ha) SELRPN: 11 atoms have been selected out of 114 SELRPN> (name hn or name ha) 0.75e-9 0.85 SELRPN: 11 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUSET: first set not in existing tau-group TAUSET: added correlation time group 1 TAUCorrelation> vector (name hn or name ha) SELRPN: 11 atoms have been selected out of 114 SELRPN> (name h* and not (name hn or name ha)) 0.75e-9 0.80 SELRPN: 44 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUSET: second set not in existing tau-group TAUSET: added correlation time group 2 TAUCorrelation> vector (name h* and not (name hn or name ha)) SELRPN: 44 atoms have been selected out of 114 SELRPN> (name h* and not (name hn or name ha)) 0.75e-9 0.65 SELRPN: 44 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUCorrelation> end RELAx> RELAx> classification D300 { define a classification, D300 } RELAx> RELAx>remarks intensities for c2 from NOESY, 300 ms RELAx> RELAx>error_format Error-mode> input uniform value 0.05 mode absolute Error-mode>end RELAx> RELAx>set echo off message off end RELAx> RELAx> clgroup D300 DMSO { which belongs to group DMSO } RELAx> taumix D300 0.30 { mixing time, in s } RELAx> minint D300 0.05 { minimum measurable intensity } RELAx> RELAx> cutoff { cutoff used for gradient and relaxation matrix } CUTOff> mode all value 4.5 CUTOff> end RELAx> RELAx> potential parabola { error estimates are not used } RELAx> iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } RELAx> eexp 2 { E = Dev^eexp } RELAx> RELAx> calibrate { calculate spectrum and calibration factor } CALIbrate> quality 0.33 automatic off reference all group class CALIbrate> end RELAX: intensities updated for calibration class N(reference) N(all) calibration --------------------------------------------- D300 0 23 0.5149E+00 --------------------------------------------- RELAx> RELAx> weight D300 2000 { set the relaxation weight } RELAx> tolerance 0.00 { relaxation energy has to be calculated every step } RELAx> RELAx> print threshold 9999 end { print R-factor of initial structure } Class D300: R-factor: 0.1556E+00 R.m.s. difference: 0.1833E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.2550E+01 0.5100E+01 1 0.1201E+00 0.1576E+00 0.1275E+01 0.2550E+01 4 0.6810E-01 0.9565E-01 0.6375E+00 0.1275E+01 4 0.1360E+00 0.1380E+00 0.3187E+00 0.6375E+00 9 0.1127E+00 0.1168E+00 0.1594E+00 0.3187E+00 5 0.1651E+00 0.1586E+00 0.7969E-01 0.1594E+00 4 0.4430E+00 0.3609E+00 ------------------------------------------------------ 0.0000E+00 0.5100E+01 27 0.1556E+00 0.1833E+00 ------------------------------------------------------ RELAx>end X-PLOR> X-PLOR>minimize powell nstep 25 end POWELL: number of degrees of freedom= 342 MAKINB: mode -3 found 333 exclusions, 0 interactions(1-4) and 333 GB exclusions RELAX: R-factor in spectra-group 1 0.15560 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =952.302 grad(E)=78.230 E(BOND)=128.265 E(ANGL)=152.276 | | E(DIHE)=0.000 E(IMPR)=168.874 E(VDW )=21.900 E(ELEC)=0.000 | | E(RELA)=480.986 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15506 --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =888.714 grad(E)=52.545 E(BOND)=107.622 E(ANGL)=151.848 | | E(DIHE)=0.000 E(IMPR)=135.139 E(VDW )=21.243 E(ELEC)=0.000 | | E(RELA)=472.862 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15413 --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =847.918 grad(E)=51.285 E(BOND)=88.324 E(ANGL)=174.682 | | E(DIHE)=0.000 E(IMPR)=104.930 E(VDW )=20.380 E(ELEC)=0.000 | | E(RELA)=459.601 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15203 --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =787.192 grad(E)=35.522 E(BOND)=83.621 E(ANGL)=174.913 | | E(DIHE)=0.000 E(IMPR)=75.282 E(VDW )=19.304 E(ELEC)=0.000 | | E(RELA)=434.072 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15085 --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =778.285 grad(E)=47.151 E(BOND)=86.554 E(ANGL)=181.894 | | E(DIHE)=0.000 E(IMPR)=70.373 E(VDW )=18.904 E(ELEC)=0.000 | | E(RELA)=420.559 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.14614 --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =711.466 grad(E)=31.010 E(BOND)=90.946 E(ANGL)=171.979 | | E(DIHE)=0.000 E(IMPR)=53.918 E(VDW )=18.974 E(ELEC)=0.000 | | E(RELA)=375.649 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.14539 --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =710.181 grad(E)=35.049 E(BOND)=93.782 E(ANGL)=173.682 | | E(DIHE)=0.000 E(IMPR)=54.549 E(VDW )=19.086 E(ELEC)=0.000 | | E(RELA)=369.081 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.14153 --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =680.023 grad(E)=39.677 E(BOND)=92.186 E(ANGL)=161.274 | | E(DIHE)=0.000 E(IMPR)=65.994 E(VDW )=19.707 E(ELEC)=0.000 | | E(RELA)=340.861 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.14217 --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =678.782 grad(E)=32.663 E(BOND)=90.993 E(ANGL)=161.335 | | E(DIHE)=0.000 E(IMPR)=61.622 E(VDW )=19.535 E(ELEC)=0.000 | | E(RELA)=345.297 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13889 --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =671.728 grad(E)=53.082 E(BOND)=90.493 E(ANGL)=158.633 | | E(DIHE)=0.000 E(IMPR)=77.027 E(VDW )=20.346 E(ELEC)=0.000 | | E(RELA)=325.229 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.14029 --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =663.142 grad(E)=27.213 E(BOND)=89.139 E(ANGL)=157.737 | | E(DIHE)=0.000 E(IMPR)=62.794 E(VDW )=19.901 E(ELEC)=0.000 | | E(RELA)=333.571 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13874 --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =647.715 grad(E)=18.297 E(BOND)=85.425 E(ANGL)=157.194 | | E(DIHE)=0.000 E(IMPR)=59.733 E(VDW )=20.288 E(ELEC)=0.000 | | E(RELA)=325.075 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13761 --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =644.361 grad(E)=24.552 E(BOND)=84.557 E(ANGL)=159.782 | | E(DIHE)=0.000 E(IMPR)=60.242 E(VDW )=20.742 E(ELEC)=0.000 | | E(RELA)=319.038 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13510 --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =624.577 grad(E)=20.130 E(BOND)=80.370 E(ANGL)=164.037 | | E(DIHE)=0.000 E(IMPR)=51.244 E(VDW )=22.180 E(ELEC)=0.000 | | E(RELA)=306.746 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13415 --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =622.676 grad(E)=26.660 E(BOND)=80.220 E(ANGL)=167.814 | | E(DIHE)=0.000 E(IMPR)=49.898 E(VDW )=23.019 E(ELEC)=0.000 | | E(RELA)=301.725 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13064 --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =606.735 grad(E)=34.486 E(BOND)=75.836 E(ANGL)=171.768 | | E(DIHE)=0.000 E(IMPR)=46.061 E(VDW )=28.312 E(ELEC)=0.000 | | E(RELA)=284.758 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.13137 --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =605.526 grad(E)=26.791 E(BOND)=75.815 E(ANGL)=169.869 | | E(DIHE)=0.000 E(IMPR)=44.669 E(VDW )=26.975 E(ELEC)=0.000 | | E(RELA)=288.199 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12862 --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =593.020 grad(E)=28.187 E(BOND)=70.447 E(ANGL)=170.912 | | E(DIHE)=0.000 E(IMPR)=43.690 E(VDW )=32.604 E(ELEC)=0.000 | | E(RELA)=275.367 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12920 --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =592.031 grad(E)=21.450 E(BOND)=71.057 E(ANGL)=169.939 | | E(DIHE)=0.000 E(IMPR)=41.740 E(VDW )=31.280 E(ELEC)=0.000 | | E(RELA)=278.015 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12792 --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =579.508 grad(E)=14.029 E(BOND)=66.542 E(ANGL)=167.500 | | E(DIHE)=0.000 E(IMPR)=40.259 E(VDW )=33.522 E(ELEC)=0.000 | | E(RELA)=271.686 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12691 --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =576.401 grad(E)=18.431 E(BOND)=65.205 E(ANGL)=168.296 | | E(DIHE)=0.000 E(IMPR)=40.515 E(VDW )=35.492 E(ELEC)=0.000 | | E(RELA)=266.893 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12549 --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =563.304 grad(E)=17.487 E(BOND)=60.694 E(ANGL)=164.448 | | E(DIHE)=0.000 E(IMPR)=42.017 E(VDW )=36.839 E(ELEC)=0.000 | | E(RELA)=259.306 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12530 --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =563.069 grad(E)=19.884 E(BOND)=60.414 E(ANGL)=164.579 | | E(DIHE)=0.000 E(IMPR)=42.734 E(VDW )=37.124 E(ELEC)=0.000 | | E(RELA)=258.218 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12371 --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =555.372 grad(E)=29.515 E(BOND)=53.793 E(ANGL)=157.462 | | E(DIHE)=0.000 E(IMPR)=54.226 E(VDW )=39.316 E(ELEC)=0.000 | | E(RELA)=250.575 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.12418 --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =553.748 grad(E)=20.079 E(BOND)=54.905 E(ANGL)=158.759 | | E(DIHE)=0.000 E(IMPR)=48.861 E(VDW )=38.508 E(ELEC)=0.000 | | E(RELA)=252.715 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>write coor end REMARK FILENAME="OUTPUT" REMARK intensities for c2 from NOESY, 300 ms REMARK DATE:09-Mar-05 12:10:12 created by user: [unknown] ATOM 1 N PHE 1 2.007 -0.745 -0.522 1.00 0.00 ATOM 2 HN PHE 1 2.688 -0.474 -1.170 1.00 0.00 ATOM 3 CA PHE 1 1.045 -1.862 -0.932 1.00 0.00 ATOM 4 HA PHE 1 0.276 -1.532 -1.634 1.00 0.00 ATOM 5 CB PHE 1 2.002 -2.801 -1.661 1.00 0.00 ATOM 6 HB1 PHE 1 2.442 -2.272 -2.497 1.00 0.00 ATOM 7 HB2 PHE 1 2.787 -3.092 -0.983 1.00 0.00 ATOM 8 CG PHE 1 1.246 -4.014 -2.178 1.00 0.00 ATOM 9 CD1 PHE 1 0.743 -4.014 -3.492 1.00 0.00 ATOM 10 HD1 PHE 1 0.921 -3.166 -4.140 1.00 0.00 ATOM 11 CD2 PHE 1 1.018 -5.121 -1.347 1.00 0.00 ATOM 12 HD2 PHE 1 1.411 -5.132 -0.342 1.00 0.00 ATOM 13 CE1 PHE 1 0.010 -5.112 -3.966 1.00 0.00 ATOM 14 HE1 PHE 1 -0.381 -5.109 -4.974 1.00 0.00 ATOM 15 CE2 PHE 1 0.290 -6.223 -1.827 1.00 0.00 ATOM 16 HE2 PHE 1 0.110 -7.072 -1.184 1.00 0.00 ATOM 17 CZ PHE 1 -0.216 -6.215 -3.134 1.00 0.00 ATOM 18 HZ PHE 1 -0.787 -7.060 -3.496 1.00 0.00 ATOM 19 C PHE 1 0.373 -2.560 0.268 1.00 0.00 ATOM 20 O PHE 1 0.992 -2.726 1.304 1.00 0.00 ATOM 21 N PRO 2 -0.865 -3.032 0.068 1.00 0.00 ATOM 22 CA PRO 2 -1.670 -2.859 -1.221 1.00 0.00 ATOM 23 HA PRO 2 -0.977 -2.880 -2.042 1.00 0.00 ATOM 24 CB PRO 2 -2.471 -4.162 -1.206 1.00 0.00 ATOM 25 HB1 PRO 2 -3.524 -3.936 -1.266 1.00 0.00 ATOM 26 HB2 PRO 2 -2.166 -4.776 -2.032 1.00 0.00 ATOM 27 CG PRO 2 -2.197 -4.907 0.100 1.00 0.00 ATOM 28 HG1 PRO 2 -3.133 -5.296 0.490 1.00 0.00 ATOM 29 HG2 PRO 2 -1.547 -5.741 -0.161 1.00 0.00 ATOM 30 CD PRO 2 -1.493 -3.866 1.094 1.00 0.00 ATOM 31 HD1 PRO 2 -2.188 -3.273 1.677 1.00 0.00 ATOM 32 HD2 PRO 2 -0.736 -4.303 1.757 1.00 0.00 ATOM 33 C PRO 2 -2.737 -1.650 -1.262 1.00 0.00 ATOM 34 O PRO 2 -3.342 -1.363 -0.248 1.00 0.00 ATOM 35 N THR 3 -3.014 -0.945 -2.414 1.00 0.00 ATOM 36 HN THR 3 -2.543 -1.146 -3.257 1.00 0.00 ATOM 37 CA THR 3 -4.063 0.192 -2.420 1.00 0.00 ATOM 38 HA THR 3 -3.958 0.789 -3.310 1.00 0.00 ATOM 39 CB THR 3 -5.433 -0.466 -2.422 1.00 0.00 ATOM 40 HB THR 3 -6.155 0.280 -2.739 1.00 0.00 ATOM 41 OG1 THR 3 -5.759 -0.909 -1.106 1.00 0.00 ATOM 42 HG1 THR 3 -4.956 -0.882 -0.572 1.00 0.00 ATOM 43 CG2 THR 3 -5.488 -1.641 -3.434 1.00 0.00 ATOM 44 HG21 THR 3 -6.498 -1.973 -3.538 1.00 0.00 ATOM 45 HG22 THR 3 -5.150 -1.300 -4.401 1.00 0.00 ATOM 46 HG23 THR 3 -4.885 -2.463 -3.109 1.00 0.00 ATOM 47 C THR 3 -3.874 1.027 -1.164 1.00 0.00 ATOM 48 O THR 3 -4.479 0.782 -0.124 1.00 0.00 ATOM 49 N LYS 4 -2.907 1.904 -1.208 1.00 0.00 ATOM 50 HN LYS 4 -2.398 1.992 -1.991 1.00 0.00 ATOM 51 CA LYS 4 -2.478 2.599 0.032 1.00 0.00 ATOM 52 HA LYS 4 -3.275 2.981 0.589 1.00 0.00 ATOM 53 CB LYS 4 -1.914 1.277 0.638 1.00 0.00 ATOM 54 HB1 LYS 4 -1.936 1.275 1.730 1.00 0.00 ATOM 55 HB2 LYS 4 -2.544 0.450 0.331 1.00 0.00 ATOM 56 CG LYS 4 -0.482 1.001 0.029 1.00 0.00 ATOM 57 HG1 LYS 4 0.240 1.558 0.586 1.00 0.00 ATOM 58 HG2 LYS 4 -0.266 -0.039 0.122 1.00 0.00 ATOM 59 CD LYS 4 -0.368 1.411 -1.500 1.00 0.00 ATOM 60 HD1 LYS 4 -1.046 0.827 -2.058 1.00 0.00 ATOM 61 HD2 LYS 4 -0.623 2.429 -1.656 1.00 0.00 ATOM 62 CE LYS 4 1.029 1.197 -2.093 1.00 0.00 ATOM 63 HE1 LYS 4 1.067 0.244 -2.598 1.00 0.00 ATOM 64 HE2 LYS 4 1.781 1.251 -1.329 1.00 0.00 ATOM 65 NZ LYS 4 1.196 2.312 -3.091 1.00 0.00 ATOM 66 HZ1 LYS 4 0.301 2.459 -3.597 1.00 0.00 ATOM 67 HZ2 LYS 4 1.944 2.067 -3.774 1.00 0.00 ATOM 68 HZ3 LYS 4 1.459 3.189 -2.593 1.00 0.00 ATOM 69 C LYS 4 -1.354 3.667 -0.219 1.00 0.00 ATOM 70 O LYS 4 -1.433 4.514 -1.075 1.00 0.00 ATOM 71 N TRP 5 -0.269 3.516 0.517 1.00 0.00 ATOM 72 HN TRP 5 -0.244 2.815 1.113 1.00 0.00 ATOM 73 CA TRP 5 0.982 4.288 0.404 1.00 0.00 ATOM 74 HA TRP 5 0.950 4.956 -0.427 1.00 0.00 ATOM 75 CB TRP 5 1.204 5.008 1.758 1.00 0.00 ATOM 76 HB1 TRP 5 1.608 4.291 2.465 1.00 0.00 ATOM 77 HB2 TRP 5 1.902 5.822 1.644 1.00 0.00 ATOM 78 CG TRP 5 -0.074 5.532 2.309 1.00 0.00 ATOM 79 CD1 TRP 5 -0.708 6.692 1.964 1.00 0.00 ATOM 80 HD1 TRP 5 -0.380 7.409 1.224 1.00 0.00 ATOM 81 CD2 TRP 5 -0.888 4.928 3.342 1.00 0.00 ATOM 82 NE1 TRP 5 -1.869 6.810 2.728 1.00 0.00 ATOM 83 HE1 TRP 5 -2.516 7.557 2.678 1.00 0.00 ATOM 84 CE2 TRP 5 -2.022 5.737 3.586 1.00 0.00 ATOM 85 CE3 TRP 5 -0.743 3.730 4.065 1.00 0.00 ATOM 86 HE3 TRP 5 0.115 3.105 3.884 1.00 0.00 ATOM 87 CZ2 TRP 5 -2.979 5.380 4.547 1.00 0.00 ATOM 88 HZ2 TRP 5 -3.825 6.014 4.715 1.00 0.00 ATOM 89 CZ3 TRP 5 -1.697 3.365 5.023 1.00 0.00 ATOM 90 HZ3 TRP 5 -1.569 2.446 5.572 1.00 0.00 ATOM 91 CH2 TRP 5 -2.814 4.182 5.256 1.00 0.00 ATOM 92 HH2 TRP 5 -3.541 3.897 5.991 1.00 0.00 ATOM 93 C TRP 5 2.004 3.147 0.183 1.00 0.00 ATOM 94 O TRP 5 2.559 3.014 -0.888 1.00 0.00 ATOM 95 N PHE 6 2.157 2.237 1.165 1.00 0.00 ATOM 96 HN PHE 6 1.669 2.314 2.009 1.00 0.00 ATOM 97 CA PHE 6 2.992 1.016 0.960 1.00 0.00 ATOM 98 HA PHE 6 3.653 1.139 0.100 1.00 0.00 ATOM 99 CB PHE 6 3.767 0.801 2.320 1.00 0.00 ATOM 100 HB1 PHE 6 4.074 1.754 2.739 1.00 0.00 ATOM 101 HB2 PHE 6 3.120 0.306 3.038 1.00 0.00 ATOM 102 CG PHE 6 4.987 -0.062 2.085 1.00 0.00 ATOM 103 CD1 PHE 6 6.266 0.514 2.008 1.00 0.00 ATOM 104 HD1 PHE 6 6.392 1.578 2.145 1.00 0.00 ATOM 105 CD2 PHE 6 4.830 -1.440 1.917 1.00 0.00 ATOM 106 HD2 PHE 6 3.845 -1.880 1.988 1.00 0.00 ATOM 107 CE1 PHE 6 7.383 -0.297 1.763 1.00 0.00 ATOM 108 HE1 PHE 6 8.369 0.141 1.703 1.00 0.00 ATOM 109 CE2 PHE 6 5.945 -2.252 1.677 1.00 0.00 ATOM 110 HE2 PHE 6 5.819 -3.317 1.547 1.00 0.00 ATOM 111 CZ PHE 6 7.221 -1.680 1.595 1.00 0.00 ATOM 112 HZ PHE 6 8.082 -2.306 1.401 1.00 0.00 ATOM 113 C PHE 6 1.970 -0.144 0.672 1.00 0.00 ATOM 114 O PHE 6 1.148 -0.462 1.501 1.00 0.00 END X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 1206594 current use= 1113417 X-PLOR: total CPU time= 0.7200 s X-PLOR: entry time at 12:10:12 09-Mar-05 X-PLOR: exit time at 12:10:12 09-Mar-05