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 12:10:13 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>vector ident (store1) { non-exchangable protons } SELRPN> (name h* and not (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1))) SELRPN: 45 atoms have been selected out of 114 X-PLOR> X-PLOR>vector ident (store2) { exchangable protons } SELRPN> (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1)) SELRPN: 10 atoms have been selected out of 114 X-PLOR> X-PLOR> X-PLOR>relaxation RELAx> nrestraints 200 { expected number of restraints } RELAx> RELAx>{ ============================= specify the physical parameters of the system } RELAx> RELAx> group H2O { a group of spectra, DMSO, is defined } RELAx> select H2O (name h*) { all protons relax } SELRPN: 55 atoms have been selected out of 114 RELAx> unresolved H2O EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> omega H2O 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel H2O { 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> occupancy H2O (store2) 0.9 SELRPN: 10 atoms have been selected out of 114 RELAx> RELAx> RELAx> group D2O { a group of spectra, D2O, is defined } RELAx> select D2O (store1) SELRPN: 45 atoms have been selected out of 114 RELAx> unresolved D2O EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> omega D2O 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel D2O { correlation times ( in s) } TAUCorrelation> model lipari { and order parameters } TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and (name hn or name ha)) 0.75e-9 0.85 SELRPN: 6 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUSET: first set not in existing tau-group TAUSET: added correlation time group 1 TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.80 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUSET: second set not in existing tau-group TAUSET: added correlation time group 2 TAUCorrelation> vector (store1 and not (name hn or name ha)) SELRPN: 39 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.65 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUCorrelation> end RELAx> RELAx> RELAx> average 3 { r-3 average to methyl groups } RELAx> RELAx>{ ========================================================== read in the data } RELAx> RELAx> RELAx> classification H300 { define a classification, D300 } 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 H300 H2O { which belongs to group D2O } RELAx> taumix H300 0.30 { mixing time, in s } RELAx> minint H300 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> RELAx> classification D200 { define a classification, D300 } RELAx>remarks noe intensity table for mixing time 200 ms in D2O 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 D200 D2O { which belongs to group D2O } RELAx> taumix D200 0.20 { mixing time, in s } RELAx> minint D200 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> RELAx> RELAx> classification D300 { define a classification, D300 } RELAx>remarks noe intensity table for mixing time 300 ms in D2O 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> RELAx> clgroup D300 D2O { which belongs to group D2O } RELAx> taumix D300 0.30 { mixing time, in s } RELAx> minint D300 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> RELAx> sort { sort the intensities wrt spin pair } 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 --------------------------------------------- H300 0 23 0.5093E+00 D200 0 7 0.5518E+00 D300 0 8 0.5571E+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 H300: R-factor: 0.1592E+00 R.m.s. difference: 0.1844E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.2550E+01 0.5100E+01 1 0.1092E+00 0.1433E+00 0.1275E+01 0.2550E+01 4 0.7540E-01 0.1012E+00 0.6375E+00 0.1275E+01 4 0.1432E+00 0.1444E+00 0.3187E+00 0.6375E+00 9 0.1141E+00 0.1179E+00 0.1594E+00 0.3187E+00 5 0.1717E+00 0.1633E+00 0.7969E-01 0.1594E+00 4 0.4445E+00 0.3586E+00 ------------------------------------------------------ 0.0000E+00 0.5100E+01 27 0.1592E+00 0.1844E+00 ------------------------------------------------------ Class D200: R-factor: 0.1484E+00 R.m.s. difference: 0.1549E+00 Class D300: R-factor: 0.1386E+00 R.m.s. difference: 0.1583E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.2550E+01 0.5100E+01 2 0.1649E+00 0.2117E+00 0.1275E+01 0.2550E+01 2 0.1707E-01 0.2451E-01 0.6375E+00 0.1275E+01 2 0.4196E-01 0.4236E-01 0.3187E+00 0.6375E+00 7 0.1667E+00 0.1597E+00 0.1594E+00 0.3187E+00 4 0.2000E+00 0.1750E+00 0.7969E-01 0.1594E+00 1 0.3057E+00 0.2147E+00 ------------------------------------------------------ 0.0000E+00 0.5100E+01 18 0.1433E+00 0.1566E+00 ------------------------------------------------------ RELAx>end X-PLOR> X-PLOR>minimize powell nstep 25 end { minimize with NOESY intensity restraints } 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 0.15920 RELAX: R-factor in spectra-group 2 0.13074 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =575.755 grad(E)=75.709 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)=104.439 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15952 RELAX: R-factor in spectra-group 2 0.13001 --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =515.495 grad(E)=48.473 E(BOND)=105.467 E(ANGL)=151.107 | | E(DIHE)=0.000 E(IMPR)=134.620 E(VDW )=21.540 E(ELEC)=0.000 | | E(RELA)=102.761 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.15997 RELAX: R-factor in spectra-group 2 0.12895 --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =483.028 grad(E)=45.502 E(BOND)=85.577 E(ANGL)=169.074 | | E(DIHE)=0.000 E(IMPR)=106.824 E(VDW )=21.165 E(ELEC)=0.000 | | E(RELA)=100.388 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16070 RELAX: R-factor in spectra-group 2 0.12648 --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =438.030 grad(E)=30.502 E(BOND)=76.763 E(ANGL)=164.887 | | E(DIHE)=0.000 E(IMPR)=79.738 E(VDW )=21.040 E(ELEC)=0.000 | | E(RELA)=95.601 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16108 RELAX: R-factor in spectra-group 2 0.12519 --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =431.929 grad(E)=39.934 E(BOND)=76.509 E(ANGL)=167.478 | | E(DIHE)=0.000 E(IMPR)=73.665 E(VDW )=21.079 E(ELEC)=0.000 | | E(RELA)=93.198 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16218 RELAX: R-factor in spectra-group 2 0.12036 --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =384.434 grad(E)=24.832 E(BOND)=72.778 E(ANGL)=150.271 | | E(DIHE)=0.000 E(IMPR)=53.874 E(VDW )=22.455 E(ELEC)=0.000 | | E(RELA)=85.057 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16244 RELAX: R-factor in spectra-group 2 0.11914 --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =382.325 grad(E)=29.411 E(BOND)=74.333 E(ANGL)=149.381 | | E(DIHE)=0.000 E(IMPR)=52.596 E(VDW )=22.907 E(ELEC)=0.000 | | E(RELA)=83.108 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16337 RELAX: R-factor in spectra-group 2 0.11495 --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =363.018 grad(E)=34.510 E(BOND)=66.914 E(ANGL)=135.273 | | E(DIHE)=0.000 E(IMPR)=59.584 E(VDW )=24.118 E(ELEC)=0.000 | | E(RELA)=77.130 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16319 RELAX: R-factor in spectra-group 2 0.11584 --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =361.365 grad(E)=26.224 E(BOND)=67.284 E(ANGL)=136.434 | | E(DIHE)=0.000 E(IMPR)=55.480 E(VDW )=23.797 E(ELEC)=0.000 | | E(RELA)=78.369 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16374 RELAX: R-factor in spectra-group 2 0.11309 --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =357.435 grad(E)=40.563 E(BOND)=63.762 E(ANGL)=129.619 | | E(DIHE)=0.000 E(IMPR)=65.361 E(VDW )=23.907 E(ELEC)=0.000 | | E(RELA)=74.786 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16350 RELAX: R-factor in spectra-group 2 0.11428 --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =351.955 grad(E)=20.073 E(BOND)=64.216 E(ANGL)=131.413 | | E(DIHE)=0.000 E(IMPR)=56.195 E(VDW )=23.824 E(ELEC)=0.000 | | E(RELA)=76.307 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16365 RELAX: R-factor in spectra-group 2 0.11333 --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =344.066 grad(E)=13.077 E(BOND)=62.000 E(ANGL)=128.748 | | E(DIHE)=0.000 E(IMPR)=54.797 E(VDW )=23.351 E(ELEC)=0.000 | | E(RELA)=75.170 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16377 RELAX: R-factor in spectra-group 2 0.11262 --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =342.277 grad(E)=17.203 E(BOND)=61.454 E(ANGL)=128.198 | | E(DIHE)=0.000 E(IMPR)=55.252 E(VDW )=23.046 E(ELEC)=0.000 | | E(RELA)=74.326 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16388 RELAX: R-factor in spectra-group 2 0.11140 --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =332.499 grad(E)=14.228 E(BOND)=58.295 E(ANGL)=129.262 | | E(DIHE)=0.000 E(IMPR)=49.996 E(VDW )=21.979 E(ELEC)=0.000 | | E(RELA)=72.966 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16395 RELAX: R-factor in spectra-group 2 0.11068 --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =330.899 grad(E)=20.271 E(BOND)=57.497 E(ANGL)=131.375 | | E(DIHE)=0.000 E(IMPR)=48.424 E(VDW )=21.422 E(ELEC)=0.000 | | E(RELA)=72.182 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16378 RELAX: R-factor in spectra-group 2 0.10884 --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =320.234 grad(E)=23.779 E(BOND)=51.866 E(ANGL)=132.873 | | E(DIHE)=0.000 E(IMPR)=45.247 E(VDW )=20.143 E(ELEC)=0.000 | | E(RELA)=70.106 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16379 RELAX: R-factor in spectra-group 2 0.10894 --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =320.189 grad(E)=22.302 E(BOND)=52.043 E(ANGL)=132.629 | | E(DIHE)=0.000 E(IMPR)=45.089 E(VDW )=20.198 E(ELEC)=0.000 | | E(RELA)=70.230 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16338 RELAX: R-factor in spectra-group 2 0.10730 --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =310.370 grad(E)=19.649 E(BOND)=46.664 E(ANGL)=133.037 | | E(DIHE)=0.000 E(IMPR)=42.548 E(VDW )=19.732 E(ELEC)=0.000 | | E(RELA)=68.388 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16342 RELAX: R-factor in spectra-group 2 0.10742 --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =310.303 grad(E)=18.068 E(BOND)=46.912 E(ANGL)=132.833 | | E(DIHE)=0.000 E(IMPR)=42.289 E(VDW )=19.742 E(ELEC)=0.000 | | E(RELA)=68.527 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16305 RELAX: R-factor in spectra-group 2 0.10646 --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =300.946 grad(E)=11.839 E(BOND)=42.586 E(ANGL)=131.021 | | E(DIHE)=0.000 E(IMPR)=40.270 E(VDW )=19.565 E(ELEC)=0.000 | | E(RELA)=67.504 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16277 RELAX: R-factor in spectra-group 2 0.10575 --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =298.706 grad(E)=15.595 E(BOND)=40.938 E(ANGL)=131.804 | | E(DIHE)=0.000 E(IMPR)=39.633 E(VDW )=19.594 E(ELEC)=0.000 | | E(RELA)=66.737 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16217 RELAX: R-factor in spectra-group 2 0.10445 --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =289.051 grad(E)=14.909 E(BOND)=37.627 E(ANGL)=126.402 | | E(DIHE)=0.000 E(IMPR)=40.039 E(VDW )=19.435 E(ELEC)=0.000 | | E(RELA)=65.547 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16209 RELAX: R-factor in spectra-group 2 0.10431 --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =288.918 grad(E)=16.713 E(BOND)=37.489 E(ANGL)=126.228 | | E(DIHE)=0.000 E(IMPR)=40.351 E(VDW )=19.444 E(ELEC)=0.000 | | E(RELA)=65.406 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16153 RELAX: R-factor in spectra-group 2 0.10333 --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =280.497 grad(E)=22.747 E(BOND)=32.048 E(ANGL)=117.853 | | E(DIHE)=0.000 E(IMPR)=45.649 E(VDW )=20.437 E(ELEC)=0.000 | | E(RELA)=64.510 | ------------------------------------------------------------------------------- RELAX: R-factor in spectra-group 1 0.16160 RELAX: R-factor in spectra-group 2 0.10344 --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =280.335 grad(E)=19.907 E(BOND)=32.400 E(ANGL)=118.573 | | E(DIHE)=0.000 E(IMPR)=44.473 E(VDW )=20.283 E(ELEC)=0.000 | | E(RELA)=64.606 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>write coor end REMARK FILENAME="OUTPUT" REMARK noe intensity table for mixing time 300 ms in D2O REMARK DATE:09-Mar-05 12:10:13 created by user: [unknown] ATOM 1 N PHE 1 1.975 -0.707 -0.551 1.00 0.00 ATOM 2 HN PHE 1 2.580 -0.345 -1.234 1.00 0.00 ATOM 3 CA PHE 1 1.046 -1.864 -0.954 1.00 0.00 ATOM 4 HA PHE 1 0.276 -1.553 -1.658 1.00 0.00 ATOM 5 CB PHE 1 2.009 -2.842 -1.664 1.00 0.00 ATOM 6 HB1 PHE 1 2.486 -2.342 -2.497 1.00 0.00 ATOM 7 HB2 PHE 1 2.767 -3.183 -0.973 1.00 0.00 ATOM 8 CG PHE 1 1.239 -4.028 -2.184 1.00 0.00 ATOM 9 CD1 PHE 1 0.739 -4.021 -3.494 1.00 0.00 ATOM 10 HD1 PHE 1 0.922 -3.172 -4.140 1.00 0.00 ATOM 11 CD2 PHE 1 1.012 -5.130 -1.353 1.00 0.00 ATOM 12 HD2 PHE 1 1.407 -5.137 -0.349 1.00 0.00 ATOM 13 CE1 PHE 1 0.007 -5.116 -3.970 1.00 0.00 ATOM 14 HE1 PHE 1 -0.382 -5.111 -4.979 1.00 0.00 ATOM 15 CE2 PHE 1 0.284 -6.228 -1.828 1.00 0.00 ATOM 16 HE2 PHE 1 0.107 -7.076 -1.183 1.00 0.00 ATOM 17 CZ PHE 1 -0.221 -6.219 -3.137 1.00 0.00 ATOM 18 HZ PHE 1 -0.791 -7.063 -3.498 1.00 0.00 ATOM 19 C PHE 1 0.371 -2.551 0.249 1.00 0.00 ATOM 20 O PHE 1 0.998 -2.741 1.276 1.00 0.00 ATOM 21 N PRO 2 -0.875 -3.004 0.060 1.00 0.00 ATOM 22 CA PRO 2 -1.710 -2.811 -1.214 1.00 0.00 ATOM 23 HA PRO 2 -1.065 -2.774 -2.065 1.00 0.00 ATOM 24 CB PRO 2 -2.465 -4.122 -1.220 1.00 0.00 ATOM 25 HB1 PRO 2 -3.521 -3.926 -1.298 1.00 0.00 ATOM 26 HB2 PRO 2 -2.121 -4.715 -2.038 1.00 0.00 ATOM 27 CG PRO 2 -2.187 -4.868 0.085 1.00 0.00 ATOM 28 HG1 PRO 2 -3.117 -5.257 0.482 1.00 0.00 ATOM 29 HG2 PRO 2 -1.527 -5.687 -0.182 1.00 0.00 ATOM 30 CD PRO 2 -1.493 -3.851 1.079 1.00 0.00 ATOM 31 HD1 PRO 2 -2.196 -3.280 1.672 1.00 0.00 ATOM 32 HD2 PRO 2 -0.735 -4.303 1.728 1.00 0.00 ATOM 33 C PRO 2 -2.782 -1.648 -1.223 1.00 0.00 ATOM 34 O PRO 2 -3.427 -1.391 -0.226 1.00 0.00 ATOM 35 N THR 3 -2.997 -0.956 -2.363 1.00 0.00 ATOM 36 HN THR 3 -2.471 -1.169 -3.171 1.00 0.00 ATOM 37 CA THR 3 -4.031 0.183 -2.409 1.00 0.00 ATOM 38 HA THR 3 -3.900 0.767 -3.313 1.00 0.00 ATOM 39 CB THR 3 -5.406 -0.455 -2.416 1.00 0.00 ATOM 40 HB THR 3 -6.118 0.283 -2.762 1.00 0.00 ATOM 41 OG1 THR 3 -5.774 -0.895 -1.105 1.00 0.00 ATOM 42 HG1 THR 3 -4.985 -0.928 -0.559 1.00 0.00 ATOM 43 CG2 THR 3 -5.411 -1.621 -3.413 1.00 0.00 ATOM 44 HG21 THR 3 -6.418 -1.991 -3.528 1.00 0.00 ATOM 45 HG22 THR 3 -5.060 -1.257 -4.374 1.00 0.00 ATOM 46 HG23 THR 3 -4.766 -2.414 -3.071 1.00 0.00 ATOM 47 C THR 3 -3.822 1.016 -1.163 1.00 0.00 ATOM 48 O THR 3 -4.409 0.780 -0.128 1.00 0.00 ATOM 49 N LYS 4 -2.876 1.900 -1.225 1.00 0.00 ATOM 50 HN LYS 4 -2.378 2.002 -2.047 1.00 0.00 ATOM 51 CA LYS 4 -2.458 2.614 0.028 1.00 0.00 ATOM 52 HA LYS 4 -3.281 2.989 0.607 1.00 0.00 ATOM 53 CB LYS 4 -1.832 1.382 0.683 1.00 0.00 ATOM 54 HB1 LYS 4 -1.612 1.589 1.716 1.00 0.00 ATOM 55 HB2 LYS 4 -2.533 0.561 0.638 1.00 0.00 ATOM 56 CG LYS 4 -0.508 0.939 -0.061 1.00 0.00 ATOM 57 HG1 LYS 4 0.319 1.391 0.428 1.00 0.00 ATOM 58 HG2 LYS 4 -0.432 -0.126 0.021 1.00 0.00 ATOM 59 CD LYS 4 -0.432 1.308 -1.575 1.00 0.00 ATOM 60 HD1 LYS 4 -1.086 0.644 -2.126 1.00 0.00 ATOM 61 HD2 LYS 4 -0.745 2.312 -1.743 1.00 0.00 ATOM 62 CE LYS 4 1.000 1.166 -2.127 1.00 0.00 ATOM 63 HE1 LYS 4 1.108 0.221 -2.643 1.00 0.00 ATOM 64 HE2 LYS 4 1.719 1.244 -1.330 1.00 0.00 ATOM 65 NZ LYS 4 1.178 2.300 -3.094 1.00 0.00 ATOM 66 HZ1 LYS 4 0.292 2.463 -3.601 1.00 0.00 ATOM 67 HZ2 LYS 4 1.934 2.070 -3.776 1.00 0.00 ATOM 68 HZ3 LYS 4 1.443 3.165 -2.571 1.00 0.00 ATOM 69 C LYS 4 -1.332 3.627 -0.209 1.00 0.00 ATOM 70 O LYS 4 -1.344 4.401 -1.134 1.00 0.00 ATOM 71 N TRP 5 -0.296 3.509 0.609 1.00 0.00 ATOM 72 HN TRP 5 -0.309 2.828 1.301 1.00 0.00 ATOM 73 CA TRP 5 0.951 4.277 0.441 1.00 0.00 ATOM 74 HA TRP 5 0.894 4.949 -0.399 1.00 0.00 ATOM 75 CB TRP 5 1.203 5.019 1.771 1.00 0.00 ATOM 76 HB1 TRP 5 1.626 4.322 2.488 1.00 0.00 ATOM 77 HB2 TRP 5 1.890 5.832 1.618 1.00 0.00 ATOM 78 CG TRP 5 -0.071 5.541 2.324 1.00 0.00 ATOM 79 CD1 TRP 5 -0.710 6.693 1.972 1.00 0.00 ATOM 80 HD1 TRP 5 -0.384 7.408 1.226 1.00 0.00 ATOM 81 CD2 TRP 5 -0.887 4.929 3.351 1.00 0.00 ATOM 82 NE1 TRP 5 -1.871 6.808 2.732 1.00 0.00 ATOM 83 HE1 TRP 5 -2.521 7.554 2.680 1.00 0.00 ATOM 84 CE2 TRP 5 -2.023 5.737 3.591 1.00 0.00 ATOM 85 CE3 TRP 5 -0.743 3.732 4.077 1.00 0.00 ATOM 86 HE3 TRP 5 0.115 3.105 3.902 1.00 0.00 ATOM 87 CZ2 TRP 5 -2.981 5.379 4.547 1.00 0.00 ATOM 88 HZ2 TRP 5 -3.828 6.015 4.710 1.00 0.00 ATOM 89 CZ3 TRP 5 -1.702 3.367 5.032 1.00 0.00 ATOM 90 HZ3 TRP 5 -1.576 2.448 5.582 1.00 0.00 ATOM 91 CH2 TRP 5 -2.820 4.183 5.259 1.00 0.00 ATOM 92 HH2 TRP 5 -3.550 3.900 5.990 1.00 0.00 ATOM 93 C TRP 5 1.986 3.166 0.212 1.00 0.00 ATOM 94 O TRP 5 2.602 3.072 -0.826 1.00 0.00 ATOM 95 N PHE 6 2.074 2.233 1.149 1.00 0.00 ATOM 96 HN PHE 6 1.502 2.282 1.942 1.00 0.00 ATOM 97 CA PHE 6 2.950 1.031 0.963 1.00 0.00 ATOM 98 HA PHE 6 3.620 1.185 0.116 1.00 0.00 ATOM 99 CB PHE 6 3.746 0.816 2.322 1.00 0.00 ATOM 100 HB1 PHE 6 4.062 1.767 2.736 1.00 0.00 ATOM 101 HB2 PHE 6 3.107 0.321 3.047 1.00 0.00 ATOM 102 CG PHE 6 4.974 -0.055 2.080 1.00 0.00 ATOM 103 CD1 PHE 6 6.259 0.518 2.007 1.00 0.00 ATOM 104 HD1 PHE 6 6.388 1.581 2.140 1.00 0.00 ATOM 105 CD2 PHE 6 4.822 -1.437 1.916 1.00 0.00 ATOM 106 HD2 PHE 6 3.839 -1.880 1.983 1.00 0.00 ATOM 107 CE1 PHE 6 7.378 -0.295 1.761 1.00 0.00 ATOM 108 HE1 PHE 6 8.366 0.142 1.705 1.00 0.00 ATOM 109 CE2 PHE 6 5.942 -2.249 1.674 1.00 0.00 ATOM 110 HE2 PHE 6 5.817 -3.315 1.547 1.00 0.00 ATOM 111 CZ PHE 6 7.217 -1.678 1.597 1.00 0.00 ATOM 112 HZ PHE 6 8.080 -2.305 1.403 1.00 0.00 ATOM 113 C PHE 6 1.985 -0.166 0.676 1.00 0.00 ATOM 114 O PHE 6 1.232 -0.551 1.537 1.00 0.00 END X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 1209035 current use= 1113417 X-PLOR: total CPU time= 0.8900 s X-PLOR: entry time at 12:10:13 09-Mar-05 X-PLOR: exit time at 12:10:13 09-Mar-05