XPLOR-NIH version 2.9.5 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: 04-Jun-04 10:27:45 X-PLOR>remarks POWELLTES X-PLOR>remarks Test case for POWELL-method minimizer including SHAKE constraints, X-PLOR>remarks PTI with explicit hydrogens used. X-PLOR>remarks By Axel Brunger, 14-July 1983 X-PLOR> X-PLOR>rtf @TOPPAR:toph11.pro @TOPPAR:toph11.wat end ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pro opened. RTFRDR>REMARKS TOPH11.PRO ( from TOPH10.INP) RTFRDR>REMARKS ============================= RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS DNA/RNA atoms appended . RTFRDR>REMARKS few atoms never referenced switched off. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR> @TOPPAR:toph11.wat end ASSFIL: file /home/schwitrs/xplor/toppar/toph11.wat opened. RTFRDR>remarks TOPH11.WAT RTFRDR>remarks ========== RTFRDR>remarks topology file for water RTFRDR>remarks available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @TOPPAR:param11.pro @TOPPAR:param11.wat end ASSFIL: file /home/schwitrs/xplor/toppar/param11.pro opened. PARRDR>REMARKS PARAM11.PRO ( from PARAM6A ) PARRDR>REMARKS =========== PARRDR>REMARKS PROTEIN PARAMETERS: PARRDR>REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>REMARKS LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 PARRDR>REMARKS CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. PARRDR>REMARKS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR>REMARKS PARRDR>set echo=false end PARRDR> @TOPPAR:param11.wat end ASSFIL: file /home/schwitrs/xplor/toppar/param11.wat opened. PARRDR>remarks PARAM11.WAT (water parameters) PARRDR>remarks =========== PARRDR>remarks available: TIPS3P model PARRDR>set echo=false end PARRDR> end X-PLOR> X-PLOR> X-PLOR>segment SEGMENT> name=main SEGMENT> chain CHAIN> @TOPPAR:toph11.pep ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pep opened. CHAIN>REMARKS TOPH11-MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> { PTI sequence } CHAIN> SEQUENCE SEQUENCE> ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO CYS LYS ALA MAPIC: Atom numbers being modified SEQUence-element (terminate with END) = ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS ALA GLY LEU CYS GLN THR SEQUence-element (terminate with END) = PHE VAL TYR GLY GLY CYS ARG ALA LYS ARG ASN ASN PHE LYS SER ALA SEQUence-element (terminate with END) = GLU ASP CYS MET ARG THR CYS GLY GLY ALA SEQUence-element (terminate with END) = end MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 58 residues were inserted into segment "MAIN" XPLOR: current counts (number in parenthesis is maximum) NATOM= 568(MAXA= 800) NBOND= 579(MAXB= 800) NTHETA= 828(MAXT= 1600) NGRP= 222(MAXGRP= 400) NPHI= 342(MAXP= 400) NIMPHI= 259(MAXIMP= 400) NDON= 114(MAXPAD= 200) NACC= 79(MAXPAD= 200) NNB= 24(MAXNB= 100) X-PLOR> X-PLOR>patch disu reference 1 ( atom main 5 * ) reference 2 ( atom main 55 * ) end SELRPN: 7 atoms have been selected out of 568 SELRPN: 7 atoms have been selected out of 568 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 568(MAXA= 800) NBOND= 580(MAXB= 800) NTHETA= 830(MAXT= 1600) NGRP= 222(MAXGRP= 400) NPHI= 345(MAXP= 400) NIMPHI= 259(MAXIMP= 400) NDON= 114(MAXPAD= 200) NACC= 79(MAXPAD= 200) NNB= 24(MAXNB= 100) X-PLOR>patch disu reference 1 ( atom main 14 * ) reference 2 ( atom main 38 * ) end SELRPN: 7 atoms have been selected out of 568 SELRPN: 7 atoms have been selected out of 568 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 568(MAXA= 800) NBOND= 581(MAXB= 800) NTHETA= 832(MAXT= 1600) NGRP= 222(MAXGRP= 400) NPHI= 348(MAXP= 400) NIMPHI= 259(MAXIMP= 400) NDON= 114(MAXPAD= 200) NACC= 79(MAXPAD= 200) NNB= 24(MAXNB= 100) X-PLOR>patch disu reference 1 ( atom main 30 * ) reference 2 ( atom main 51 * ) end SELRPN: 7 atoms have been selected out of 568 SELRPN: 7 atoms have been selected out of 568 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 568(MAXA= 800) NBOND= 582(MAXB= 800) NTHETA= 834(MAXT= 1600) NGRP= 222(MAXGRP= 400) NPHI= 351(MAXP= 400) NIMPHI= 259(MAXIMP= 400) NDON= 114(MAXPAD= 200) NACC= 79(MAXPAD= 200) NNB= 24(MAXNB= 100) X-PLOR> X-PLOR>coor COOR> remarks BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA W/O WATERS COOR> remarks HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS) COOR> remarks RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED COOR> COOR> natoms=568 COOR> 1 1 ARG HT1 27.07708 26.62859 -3.07630 MAIN 1 0.00000 X-PLOR> X-PLOR>! X-PLOR>segment SEGMENT> name=solv SEGMENT> chain CHAIN> sequence TIP3 TIP3 TIP3 TIP3 end CHAIN> end SEGMENT>end SEGMNT: 4 residues were inserted into segment "SOLV" XPLOR: current counts (number in parenthesis is maximum) NATOM= 580(MAXA= 800) NBOND= 590(MAXB= 800) NTHETA= 838(MAXT= 1600) NGRP= 226(MAXGRP= 400) NPHI= 351(MAXP= 400) NIMPHI= 259(MAXIMP= 400) NDON= 114(MAXPAD= 200) NACC= 79(MAXPAD= 200) NNB= 24(MAXNB= 100) X-PLOR> X-PLOR>coor COOR> remarks BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA: WATERS COOR> remarks HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS) COOR> remarks RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED COOR> remarks DATE: 7/ 9/83 13:18:38 CREATED BY USER: BRUNGER COOR> COOR> natoms = 12 COOR> 1 59 TIP3 OH2 10.69442 15.69977 14.38957 SOLV 1 0.00000 X-PLOR> X-PLOR> X-PLOR> X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>shake SHAKE> molecule ( resname TIP3 ) SELRPN: 12 atoms have been selected out of 580 SHKSET: reference = coordinates SHAKE> bonds ( segid main and not resid 5 ) ( segid main ) SELRPN: 561 atoms have been selected out of 580 SELRPN: 568 atoms have been selected out of 580 SHKSET: reference = coordinates SHAKE> tolerance=1.0e-8 SHAKE>end X-PLOR> X-PLOR>cons harmonic Obsolete syntax: please use REStraints HARMonic CONS> reference=main Obsolete syntax: please use REStraints HARMonic CSTRAN: reference coordinates set to main ( REF:=MAIN ) CONS>end X-PLOR>vector do ( cons = 10.0 ) ( all ) SELRPN: 580 atoms have been selected out of 580 X-PLOR> X-PLOR>cons CONS> fix=( resid 5 ) SELRPN: 7 atoms have been selected out of 580 CONS> interaction=( not resid 5 )=( all ) SELRPN: 573 atoms have been selected out of 580 SELRPN: 580 atoms have been selected out of 580 CONS>end X-PLOR> X-PLOR>parameter PARRDR> hbonds HBDSET> dcut=7.5 doff=6.5 don=5.5 HBDSET> acceptor=true acut=100.0 aoff=80.0 aon=60.0 HBDSET> end PARRDR> nbonds NBDSET> atom cdie shift vswitch cutnb=9.0 ctofnb=8.0 ctonnb=7.5 NBDSET> nbxmod=5 eps=1.0 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>minimize powell POWELL> nstep 12 step 1.0 tolgradient 0.05 POWELL>end POWELL: number of degrees of freedom= 1719 SHAKEA: coordinates SHAKEd in 1 iterations. MAKINB: mode 5 found 2433 exclusions, 993 interactions(1-4) and 1440 GB exclusions HBONDS: allocating space for 855 h-bond interactions. HBONDS: 7983 distance exclusions and 515 angle exclusions HBONDS: 1 fixed h-bonds, currently 499 h-bonds present SHAKEF: forces SHAKEd in 28 iterations. --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-353.629 grad(E)=17.675 E(BOND)=81.605 E(ANGL)=95.342 | | E(DIHE)=110.327 E(IMPR)=10.318 E(VDW )=-240.048 E(ELEC)=-357.271 | | E(HBON)=-53.902 E(HARM)=0.000 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 15 iterations. SHAKEF: forces SHAKEd in 26 iterations. --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-362.002 grad(E)=17.356 E(BOND)=81.605 E(ANGL)=92.761 | | E(DIHE)=109.984 E(IMPR)=9.273 E(VDW )=-243.277 E(ELEC)=-358.367 | | E(HBON)=-53.987 E(HARM)=0.006 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 24 iterations. SHAKEF: forces SHAKEd in 26 iterations. --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-418.106 grad(E)=15.475 E(BOND)=81.605 E(ANGL)=74.273 | | E(DIHE)=107.246 E(IMPR)=6.687 E(VDW )=-265.599 E(ELEC)=-368.161 | | E(HBON)=-54.740 E(HARM)=0.582 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 25 iterations. SHAKEF: forces SHAKEd in 31 iterations. --------------- cycle= 4 ------ stepsize= 0.0008 ----------------------- | Etotal =-444.988 grad(E)=15.159 E(BOND)=81.605 E(ANGL)=63.122 | | E(DIHE)=104.705 E(IMPR)=20.611 E(VDW )=-281.778 E(ELEC)=-380.245 | | E(HBON)=-55.639 E(HARM)=2.631 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 25 iterations. SHAKEA: coordinates SHAKEd in 22 iterations. SHAKEF: forces SHAKEd in 27 iterations. --------------- cycle= 5 ------ stepsize= 0.0014 ----------------------- | Etotal =-475.116 grad(E)=14.553 E(BOND)=81.605 E(ANGL)=58.887 | | E(DIHE)=99.877 E(IMPR)=28.304 E(VDW )=-296.712 E(ELEC)=-396.450 | | E(HBON)=-57.397 E(HARM)=6.770 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 24 iterations. SHAKEF: forces SHAKEd in 28 iterations. --------------- cycle= 6 ------ stepsize= -0.0003 ----------------------- | Etotal =-477.775 grad(E)=14.113 E(BOND)=81.605 E(ANGL)=58.254 | | E(DIHE)=100.778 E(IMPR)=19.908 E(VDW )=-293.952 E(ELEC)=-392.907 | | E(HBON)=-57.019 E(HARM)=5.557 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 23 iterations. SHAKEA: coordinates SHAKEd in 21 iterations. SHAKEF: forces SHAKEd in 27 iterations. --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-500.456 grad(E)=13.701 E(BOND)=81.605 E(ANGL)=55.615 | | E(DIHE)=98.132 E(IMPR)=16.245 E(VDW )=-302.148 E(ELEC)=-399.467 | | E(HBON)=-58.245 E(HARM)=7.806 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 24 iterations. SHAKEF: forces SHAKEd in 25 iterations. --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-514.511 grad(E)=13.724 E(BOND)=81.605 E(ANGL)=59.489 | | E(DIHE)=95.347 E(IMPR)=18.217 E(VDW )=-312.676 E(ELEC)=-409.936 | | E(HBON)=-60.167 E(HARM)=13.611 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 24 iterations. SHAKEA: coordinates SHAKEd in 25 iterations. SHAKEF: forces SHAKEd in 26 iterations. --------------- cycle= 9 ------ stepsize= 0.0029 ----------------------- | Etotal =-526.944 grad(E)=14.368 E(BOND)=81.605 E(ANGL)=68.874 | | E(DIHE)=89.283 E(IMPR)=23.051 E(VDW )=-324.230 E(ELEC)=-426.841 | | E(HBON)=-63.575 E(HARM)=24.889 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 25 iterations. SHAKEF: forces SHAKEd in 29 iterations. --------------- cycle= 10 ------ stepsize= -0.0011 ----------------------- | Etotal =-533.907 grad(E)=13.651 E(BOND)=81.605 E(ANGL)=62.382 | | E(DIHE)=89.764 E(IMPR)=16.081 E(VDW )=-320.654 E(ELEC)=-420.537 | | E(HBON)=-62.363 E(HARM)=19.814 | ------------------------------------------------------------------------------- SHAKEF: forces SHAKEd in 23 iterations. SHAKEA: coordinates SHAKEd in 23 iterations. SHAKEF: forces SHAKEd in 28 iterations. --------------- cycle= 11 ------ stepsize= 0.0018 ----------------------- | Etotal =-547.412 grad(E)=13.579 E(BOND)=81.605 E(ANGL)=63.757 | | E(DIHE)=85.202 E(IMPR)=16.331 E(VDW )=-327.044 E(ELEC)=-429.696 | | E(HBON)=-64.250 E(HARM)=26.682 | ------------------------------------------------------------------------------- SHAKEA: coordinates SHAKEd in 17 iterations. SHAKEF: forces SHAKEd in 26 iterations. --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-547.415 grad(E)=13.572 E(BOND)=81.605 E(ANGL)=63.693 | | E(DIHE)=85.253 E(IMPR)=16.232 E(VDW )=-326.972 E(ELEC)=-429.578 | | E(HBON)=-64.227 E(HARM)=26.579 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>! X-PLOR>! X-PLOR>coor rms selection=( hydrogen ) end SELRPN: 122 atoms have been selected out of 580 COOR: using atom subset. COOR: ATTENTION: atom rms differences copied to RMSD array. COOR: rms= 0.060424, square sum= 0.4454, denominator= 122.0000 X-PLOR>coor rms selection=( not ( hydrogen ) ) end SELRPN: 458 atoms have been selected out of 580 COOR: using atom subset. COOR: ATTENTION: atom rms differences copied to RMSD array. COOR: rms= 0.069503, square sum= 2.2124, denominator= 458.0000 X-PLOR>coor rms selection=( resid 5 ) end SELRPN: 7 atoms have been selected out of 580 COOR: using atom subset. COOR: ATTENTION: atom rms differences copied to RMSD array. COOR: rms= 0.000000, square sum= 0.0000, denominator= 7.0000 X-PLOR>vector do ( b=rmsd ) ( all ) SELRPN: 580 atoms have been selected out of 580 X-PLOR> X-PLOR>write coor selection=( resid 4:6 or resid 21:23 or segid solv ) end SELRPN: 80 atoms have been selected out of 580 CWRITE: using atom subset. REMARK FILENAME="OUTPUT" REMARK BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA: WATERS REMARK HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS) REMARK RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED REMARK DATE:04-Jun-04 10:27:45 created by user: [unknown] ATOM 36 N PHE 4 25.357 22.075 4.088 1.00 0.08 MAIN ATOM 37 H PHE 4 25.635 22.994 4.284 1.00 0.09 MAIN ATOM 38 CA PHE 4 24.144 21.508 4.688 1.00 0.05 MAIN ATOM 39 CB PHE 4 23.729 22.319 5.899 1.00 0.05 MAIN ATOM 40 CG PHE 4 23.195 23.695 5.633 1.00 0.08 MAIN ATOM 41 CD1 PHE 4 21.979 23.872 5.063 1.00 0.11 MAIN ATOM 42 CD2 PHE 4 23.917 24.798 6.004 1.00 0.04 MAIN ATOM 43 CE1 PHE 4 21.468 25.172 4.782 1.00 0.11 MAIN ATOM 44 CE2 PHE 4 23.376 26.106 5.760 1.00 0.05 MAIN ATOM 45 CZ PHE 4 22.191 26.261 5.140 1.00 0.08 MAIN ATOM 46 C PHE 4 22.986 21.366 3.704 1.00 0.02 MAIN ATOM 47 O PHE 4 21.930 20.785 3.987 1.00 0.16 MAIN ATOM 48 N CYS 5 23.111 22.047 2.589 1.00 0.00 MAIN ATOM 49 H CYS 5 23.825 22.710 2.493 1.00 0.00 MAIN ATOM 50 CA CYS 5 22.174 21.827 1.482 1.00 0.00 MAIN ATOM 51 CB CYS 5 22.342 22.861 0.400 1.00 0.00 MAIN ATOM 52 SG CYS 5 22.120 24.593 0.905 1.00 0.00 MAIN ATOM 53 C CYS 5 22.204 20.461 0.802 1.00 0.00 MAIN ATOM 54 O CYS 5 21.259 20.083 0.099 1.00 0.00 MAIN ATOM 55 N LEU 6 23.283 19.725 0.996 1.00 0.03 MAIN ATOM 56 H LEU 6 24.017 20.086 1.534 1.00 0.04 MAIN ATOM 57 CA LEU 6 23.437 18.366 0.466 1.00 0.03 MAIN ATOM 58 CB LEU 6 24.911 18.110 0.107 1.00 0.05 MAIN ATOM 59 CG LEU 6 25.629 19.058 -0.826 1.00 0.05 MAIN ATOM 60 CD1 LEU 6 26.992 18.496 -1.149 1.00 0.04 MAIN ATOM 61 CD2 LEU 6 24.861 19.277 -2.105 1.00 0.09 MAIN ATOM 62 C LEU 6 22.966 17.236 1.369 1.00 0.01 MAIN ATOM 63 O LEU 6 22.906 16.075 0.948 1.00 0.05 MAIN ATOM 201 N TYR 21 10.237 22.726 3.328 1.00 0.03 MAIN ATOM 202 H TYR 21 10.417 23.503 3.897 1.00 0.07 MAIN ATOM 203 CA TYR 21 11.024 22.486 2.119 1.00 0.02 MAIN ATOM 204 CB TYR 21 11.041 23.737 1.227 1.00 0.03 MAIN ATOM 205 CG TYR 21 9.669 24.011 0.610 1.00 0.02 MAIN ATOM 206 CD1 TYR 21 8.649 24.570 1.400 1.00 0.02 MAIN ATOM 207 CE1 TYR 21 7.349 24.824 0.794 1.00 0.01 MAIN ATOM 208 CD2 TYR 21 9.446 23.705 -0.704 1.00 0.02 MAIN ATOM 209 CE2 TYR 21 8.169 23.962 -1.286 1.00 0.02 MAIN ATOM 210 CZ TYR 21 7.142 24.501 -0.500 1.00 0.03 MAIN ATOM 211 OH TYR 21 5.907 24.727 -1.067 1.00 0.03 MAIN ATOM 212 HH TYR 21 5.307 25.070 -0.401 1.00 0.02 MAIN ATOM 213 C TYR 21 12.455 22.059 2.437 1.00 0.03 MAIN ATOM 214 O TYR 21 13.056 22.514 3.409 1.00 0.04 MAIN ATOM 215 N PHE 22 12.957 21.160 1.613 1.00 0.04 MAIN ATOM 216 H PHE 22 12.354 20.758 0.953 1.00 0.08 MAIN ATOM 217 CA PHE 22 14.383 20.817 1.651 1.00 0.03 MAIN ATOM 218 CB PHE 22 14.587 19.404 2.168 1.00 0.03 MAIN ATOM 219 CG PHE 22 14.268 18.294 1.212 1.00 0.03 MAIN ATOM 220 CD1 PHE 22 15.277 17.682 0.556 1.00 0.03 MAIN ATOM 221 CD2 PHE 22 12.977 17.881 1.017 1.00 0.02 MAIN ATOM 222 CE1 PHE 22 14.999 16.652 -0.386 1.00 0.03 MAIN ATOM 223 CE2 PHE 22 12.718 16.829 0.076 1.00 0.04 MAIN ATOM 224 CZ PHE 22 13.726 16.238 -0.591 1.00 0.03 MAIN ATOM 225 C PHE 22 14.965 20.977 0.248 1.00 0.02 MAIN ATOM 226 O PHE 22 14.257 20.798 -0.751 1.00 0.05 MAIN ATOM 227 N TYR 23 16.234 21.321 0.162 1.00 0.03 MAIN ATOM 228 H TYR 23 16.726 21.574 0.970 1.00 0.04 MAIN ATOM 229 CA TYR 23 16.936 21.266 -1.126 1.00 0.04 MAIN ATOM 230 CB TYR 23 18.175 22.173 -1.093 1.00 0.03 MAIN ATOM 231 CG TYR 23 18.878 22.306 -2.450 1.00 0.02 MAIN ATOM 232 CD1 TYR 23 20.116 21.667 -2.649 1.00 0.03 MAIN ATOM 233 CE1 TYR 23 20.789 21.841 -3.928 1.00 0.05 MAIN ATOM 234 CD2 TYR 23 18.314 23.070 -3.435 1.00 0.03 MAIN ATOM 235 CE2 TYR 23 18.992 23.229 -4.680 1.00 0.02 MAIN ATOM 236 CZ TYR 23 20.235 22.616 -4.884 1.00 0.03 MAIN ATOM 237 OH TYR 23 20.889 22.789 -6.085 1.00 0.04 MAIN ATOM 238 HH TYR 23 20.280 23.189 -6.710 1.00 0.02 MAIN ATOM 239 C TYR 23 17.346 19.851 -1.523 1.00 0.06 MAIN ATOM 240 O TYR 23 17.994 19.126 -0.759 1.00 0.03 MAIN ATOM 569 OH2 TIP3 1 10.665 15.812 14.372 1.00 0.12 SOLV ATOM 570 H1 TIP3 1 11.567 16.227 14.487 1.00 0.05 SOLV ATOM 571 H2 TIP3 1 10.605 15.389 13.468 1.00 0.04 SOLV ATOM 572 OH2 TIP3 2 14.946 18.745 9.493 1.00 0.06 SOLV ATOM 573 H1 TIP3 2 15.414 18.746 8.609 1.00 0.04 SOLV ATOM 574 H2 TIP3 2 14.434 17.892 9.598 1.00 0.06 SOLV ATOM 575 OH2 TIP3 3 18.789 17.788 6.806 1.00 0.16 SOLV ATOM 576 H1 TIP3 3 19.578 18.397 6.878 1.00 0.14 SOLV ATOM 577 H2 TIP3 3 18.960 17.102 6.099 1.00 0.08 SOLV ATOM 578 OH2 TIP3 4 16.160 18.476 7.029 1.00 0.03 SOLV ATOM 579 H1 TIP3 4 16.055 19.228 6.377 1.00 0.05 SOLV ATOM 580 H2 TIP3 4 17.109 18.161 7.023 1.00 0.04 SOLV END X-PLOR> X-PLOR>stop HEAP: maximum use= 1064254 current use= 939607 X-PLOR: total CPU time= 0.2600 s X-PLOR: entry time at 10:27:45 04-Jun-04 X-PLOR: exit time at 10:27:45 04-Jun-04