X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 16:21:22 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! dgsa.inp -- Clean up the output of dg.inp using simulated annealing X-PLOR>! Dave Schweisguth , 22 Jul 1996 X-PLOR>! Derived from nmr/dgsa.inp X-PLOR> X-PLOR>evaluate ($init_t=3000) ! Temperature for constant-temperature MD EVALUATE: symbol $INIT_T set to 3000.00 (real) X-PLOR>evaluate ($high_steps=6000) ! Number of steps at high temp EVALUATE: symbol $HIGH_STEPS set to 6000.00 (real) X-PLOR>evaluate ($high_timestep=0.002) ! Time of each MD step at high temp EVALUATE: symbol $HIGH_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($final_t=300) ! Final temperature EVALUATE: symbol $FINAL_T set to 300.000 (real) X-PLOR>evaluate ($cool_steps=7500) ! Number of steps for cooling EVALUATE: symbol $COOL_STEPS set to 7500.00 (real) X-PLOR>evaluate ($cool_timestep=0.002) ! Time of each MD step when cooling EVALUATE: symbol $COOL_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($tempstep=50) ! Degree increment for cooling EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR>set seed=@xplor.seed end ! Use 'xplor -s' ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/xplor.seed opened. SEED=18026.5679626465 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 16:19:36 created by user: COOR>ATOM 1 P GUA 1 13.124 3.955 8.029 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.913 3.265 8.771 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @template.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/template.pdb opened. COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5617 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7584 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2344 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2315 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4180 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3579 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6037 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3773 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3588 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6696 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0548 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3496 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6764 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2579 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3196 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3349 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9602 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8247 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8031 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2692 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6770 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 14772 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14987 intra-atom interactions NBONDS: found 15090 intra-atom interactions NBONDS: found 15302 intra-atom interactions NBONDS: found 15529 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =123705.006 grad(E)=368.414 E(BOND)=17474.810 E(VDW )=11569.612 | | E(CDIH)=4581.404 E(NOE )=89381.657 E(PLAN)=697.523 | ------------------------------------------------------------------------------- NBONDS: found 15586 intra-atom interactions NBONDS: found 15697 intra-atom interactions NBONDS: found 15752 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =69840.988 grad(E)=163.004 E(BOND)=4208.238 E(VDW )=9151.921 | | E(CDIH)=3748.035 E(NOE )=52259.148 E(PLAN)=473.646 | ------------------------------------------------------------------------------- NBONDS: found 15810 intra-atom interactions NBONDS: found 15838 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =49730.274 grad(E)=170.254 E(BOND)=3219.781 E(VDW )=6445.793 | | E(CDIH)=3229.105 E(NOE )=36534.796 E(PLAN)=300.798 | ------------------------------------------------------------------------------- NBONDS: found 15830 intra-atom interactions NBONDS: found 15810 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38823.955 grad(E)=104.524 E(BOND)=2042.586 E(VDW )=4753.406 | | E(CDIH)=2593.316 E(NOE )=29151.308 E(PLAN)=283.339 | ------------------------------------------------------------------------------- NBONDS: found 15831 intra-atom interactions NBONDS: found 15748 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =31760.385 grad(E)=68.897 E(BOND)=1340.066 E(VDW )=3846.213 | | E(CDIH)=2391.552 E(NOE )=23908.555 E(PLAN)=273.998 | ------------------------------------------------------------------------------- NBONDS: found 15636 intra-atom interactions NBONDS: found 15543 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =27854.320 grad(E)=65.837 E(BOND)=1095.394 E(VDW )=3094.348 | | E(CDIH)=2168.947 E(NOE )=21192.018 E(PLAN)=303.612 | ------------------------------------------------------------------------------- NBONDS: found 15397 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =24726.159 grad(E)=64.975 E(BOND)=986.263 E(VDW )=2735.837 | | E(CDIH)=1837.234 E(NOE )=18865.343 E(PLAN)=301.483 | ------------------------------------------------------------------------------- NBONDS: found 15087 intra-atom interactions NBONDS: found 15284 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22059.677 grad(E)=56.584 E(BOND)=718.488 E(VDW )=2238.906 | | E(CDIH)=1806.176 E(NOE )=17028.284 E(PLAN)=267.823 | ------------------------------------------------------------------------------- NBONDS: found 15222 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =21581.060 grad(E)=62.878 E(BOND)=740.582 E(VDW )=2171.919 | | E(CDIH)=1957.506 E(NOE )=16454.618 E(PLAN)=256.434 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =21409.437 grad(E)=46.413 E(BOND)=739.849 E(VDW )=2171.987 | | E(CDIH)=1785.003 E(NOE )=16456.125 E(PLAN)=256.473 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =21409.338 grad(E)=46.414 E(BOND)=739.901 E(VDW )=2171.982 | | E(CDIH)=1784.967 E(NOE )=16456.017 E(PLAN)=256.470 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =21409.329 grad(E)=46.414 E(BOND)=739.906 E(VDW )=2171.982 | | E(CDIH)=1784.964 E(NOE )=16456.007 E(PLAN)=256.470 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =21582.184 grad(E)=62.913 E(BOND)=739.907 E(VDW )=2171.982 | | E(CDIH)=1957.820 E(NOE )=16456.006 E(PLAN)=256.470 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 15218 intra-atom interactions NBONDS: found 15181 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =127467.072 grad(E)=393.225 E(BOND)=15773.130 E(ANGL)=81260.137 | | E(VDW )=3812.228 E(CDIH)=3706.754 E(NOE )=22417.959 E(PLAN)=496.863 | ------------------------------------------------------------------------------- NBONDS: found 15142 intra-atom interactions NBONDS: found 15087 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =84934.015 grad(E)=203.405 E(BOND)=5865.880 E(ANGL)=41799.970 | | E(VDW )=4673.437 E(CDIH)=4650.501 E(NOE )=27442.297 E(PLAN)=501.930 | ------------------------------------------------------------------------------- NBONDS: found 15080 intra-atom interactions NBONDS: found 15016 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =72123.068 grad(E)=140.541 E(BOND)=3630.447 E(ANGL)=31629.093 | | E(VDW )=4617.260 E(CDIH)=4764.967 E(NOE )=26967.926 E(PLAN)=513.375 | ------------------------------------------------------------------------------- NBONDS: found 14997 intra-atom interactions NBONDS: found 14915 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =65445.820 grad(E)=93.283 E(BOND)=3195.817 E(ANGL)=26679.469 | | E(VDW )=4371.509 E(CDIH)=4700.071 E(NOE )=25980.986 E(PLAN)=517.967 | ------------------------------------------------------------------------------- NBONDS: found 14830 intra-atom interactions NBONDS: found 14706 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =59088.392 grad(E)=103.889 E(BOND)=2793.335 E(ANGL)=22764.357 | | E(VDW )=3545.935 E(CDIH)=4466.571 E(NOE )=24962.964 E(PLAN)=555.231 | ------------------------------------------------------------------------------- NBONDS: found 14598 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =55111.464 grad(E)=87.669 E(BOND)=2628.522 E(ANGL)=21221.881 | | E(VDW )=3134.454 E(CDIH)=4471.989 E(NOE )=23073.574 E(PLAN)=581.044 | ------------------------------------------------------------------------------- NBONDS: found 14513 intra-atom interactions NBONDS: found 14454 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =50210.211 grad(E)=67.025 E(BOND)=2309.473 E(ANGL)=18055.919 | | E(VDW )=2871.813 E(CDIH)=4369.785 E(NOE )=22052.790 E(PLAN)=550.432 | ------------------------------------------------------------------------------- NBONDS: found 14375 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =47444.530 grad(E)=62.473 E(BOND)=1987.291 E(ANGL)=16957.637 | | E(VDW )=2529.075 E(CDIH)=4284.113 E(NOE )=21142.694 E(PLAN)=543.720 | ------------------------------------------------------------------------------- NBONDS: found 14311 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =45657.463 grad(E)=46.495 E(BOND)=1846.027 E(ANGL)=15952.790 | | E(VDW )=2338.919 E(CDIH)=4247.814 E(NOE )=20721.792 E(PLAN)=550.122 | ------------------------------------------------------------------------------- NBONDS: found 14227 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =43890.014 grad(E)=57.029 E(BOND)=1821.681 E(ANGL)=15032.531 | | E(VDW )=2100.553 E(CDIH)=4265.499 E(NOE )=20101.129 E(PLAN)=568.622 | ------------------------------------------------------------------------------- NBONDS: found 14144 intra-atom interactions NBONDS: found 14046 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =42391.170 grad(E)=50.512 E(BOND)=1624.060 E(ANGL)=14168.144 | | E(VDW )=2012.939 E(CDIH)=4228.315 E(NOE )=19793.517 E(PLAN)=564.194 | ------------------------------------------------------------------------------- NBONDS: found 13931 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =40959.518 grad(E)=43.168 E(BOND)=1379.026 E(ANGL)=13528.974 | | E(VDW )=1915.832 E(CDIH)=4143.633 E(NOE )=19452.696 E(PLAN)=539.358 | ------------------------------------------------------------------------------- NBONDS: found 13767 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =39320.609 grad(E)=47.272 E(BOND)=1398.512 E(ANGL)=12471.836 | | E(VDW )=1642.365 E(CDIH)=4135.426 E(NOE )=19172.013 E(PLAN)=500.458 | ------------------------------------------------------------------------------- NBONDS: found 13601 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13507 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =37157.668 grad(E)=52.588 E(BOND)=1447.564 E(ANGL)=9934.605 | | E(VDW )=1474.324 E(CDIH)=4164.855 E(NOE )=19665.976 E(PLAN)=470.344 | ------------------------------------------------------------------------------- NBONDS: found 13476 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35685.956 grad(E)=36.040 E(BOND)=1280.944 E(ANGL)=8792.727 | | E(VDW )=1407.517 E(CDIH)=4176.167 E(NOE )=19556.875 E(PLAN)=471.726 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =34790.381 grad(E)=37.104 E(BOND)=1150.546 E(ANGL)=8608.686 | | E(VDW )=1381.486 E(CDIH)=4169.541 E(NOE )=19000.732 E(PLAN)=479.390 | ------------------------------------------------------------------------------- NBONDS: found 13433 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34138.092 grad(E)=28.507 E(BOND)=1210.301 E(ANGL)=8329.461 | | E(VDW )=1317.321 E(CDIH)=4150.695 E(NOE )=18644.857 E(PLAN)=485.457 | ------------------------------------------------------------------------------- NBONDS: found 13383 intra-atom interactions NBONDS: found 13274 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =33541.080 grad(E)=36.906 E(BOND)=1171.456 E(ANGL)=8419.783 | | E(VDW )=1203.162 E(CDIH)=4117.104 E(NOE )=18133.931 E(PLAN)=495.644 | ------------------------------------------------------------------------------- NBONDS: found 13156 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =32948.505 grad(E)=30.757 E(BOND)=1172.408 E(ANGL)=8369.361 | | E(VDW )=1025.224 E(CDIH)=4092.756 E(NOE )=17782.737 E(PLAN)=506.019 | ------------------------------------------------------------------------------- NBONDS: found 13048 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32380.986 grad(E)=26.576 E(BOND)=1123.134 E(ANGL)=8205.637 | | E(VDW )=874.410 E(CDIH)=4082.502 E(NOE )=17572.516 E(PLAN)=522.787 | ------------------------------------------------------------------------------- NBONDS: found 12977 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =32014.008 grad(E)=28.028 E(BOND)=1119.612 E(ANGL)=8111.189 | | E(VDW )=807.087 E(CDIH)=4068.782 E(NOE )=17382.354 E(PLAN)=524.983 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =31596.856 grad(E)=24.426 E(BOND)=1048.401 E(ANGL)=7913.998 | | E(VDW )=755.488 E(CDIH)=4055.912 E(NOE )=17314.778 E(PLAN)=508.279 | ------------------------------------------------------------------------------- NBONDS: found 12928 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31296.193 grad(E)=20.961 E(BOND)=1015.251 E(ANGL)=7804.133 | | E(VDW )=707.348 E(CDIH)=4058.610 E(NOE )=17215.974 E(PLAN)=494.876 | ------------------------------------------------------------------------------- NBONDS: found 12832 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =31005.837 grad(E)=23.878 E(BOND)=1059.923 E(ANGL)=7709.257 | | E(VDW )=653.794 E(CDIH)=4009.322 E(NOE )=17095.740 E(PLAN)=477.802 | ------------------------------------------------------------------------------- NBONDS: found 12692 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30649.676 grad(E)=24.307 E(BOND)=1045.178 E(ANGL)=7640.909 | | E(VDW )=631.971 E(CDIH)=3850.343 E(NOE )=17018.501 E(PLAN)=462.773 | ------------------------------------------------------------------------------- NBONDS: found 12625 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =30242.198 grad(E)=29.117 E(BOND)=1005.503 E(ANGL)=7680.606 | | E(VDW )=593.719 E(CDIH)=3716.645 E(NOE )=16805.201 E(PLAN)=440.525 | ------------------------------------------------------------------------------- NBONDS: found 12577 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =29908.611 grad(E)=24.624 E(BOND)=1030.395 E(ANGL)=7666.002 | | E(VDW )=556.462 E(CDIH)=3600.335 E(NOE )=16651.713 E(PLAN)=403.704 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =29614.013 grad(E)=23.821 E(BOND)=1012.365 E(ANGL)=7622.032 | | E(VDW )=562.928 E(CDIH)=3515.477 E(NOE )=16518.231 E(PLAN)=382.980 | ------------------------------------------------------------------------------- NBONDS: found 12547 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =29282.526 grad(E)=21.073 E(BOND)=966.771 E(ANGL)=7471.085 | | E(VDW )=545.118 E(CDIH)=3471.381 E(NOE )=16441.406 E(PLAN)=386.765 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =29038.382 grad(E)=20.573 E(BOND)=978.844 E(ANGL)=7374.017 | | E(VDW )=546.140 E(CDIH)=3448.742 E(NOE )=16292.409 E(PLAN)=398.230 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.181384201E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.12281 -0.08549 0.18740 ang. mom. [amu A/ps] : 251910.42655-193849.88548 -73699.97791 kin. ener. [Kcal/mol] : 4.65274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12518 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37875.845 E(kin)=5862.866 temperature=2905.296 | | Etotal =32012.979 grad(E)=80.370 E(BOND)=97.884 E(ANGL)=737.402 | | E(DIHE)=0.000 E(IMPR)=10492.172 E(VDW )=546.140 E(CDIH)=3448.742 | | E(NOE )=16292.409 E(PLAN)=398.230 | ------------------------------------------------------------------------------- NBONDS: found 12504 intra-atom interactions NBONDS: found 12451 intra-atom interactions NBONDS: found 12449 intra-atom interactions NBONDS: found 12444 intra-atom interactions NBONDS: found 12438 intra-atom interactions NBONDS: found 12377 intra-atom interactions NBONDS: found 12334 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12299 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34805.178 E(kin)=7406.737 temperature=3670.349 | | Etotal =27398.441 grad(E)=71.478 E(BOND)=3278.166 E(ANGL)=5714.868 | | E(DIHE)=0.000 E(IMPR)=6448.878 E(VDW )=464.032 E(CDIH)=1802.540 | | E(NOE )=9506.949 E(PLAN)=183.007 | ------------------------------------------------------------------------------- NBONDS: found 12292 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12294 intra-atom interactions NBONDS: found 12260 intra-atom interactions NBONDS: found 12180 intra-atom interactions NBONDS: found 12115 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 11934 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11850 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31492.806 E(kin)=6987.539 temperature=3462.619 | | Etotal =24505.266 grad(E)=70.683 E(BOND)=2772.660 E(ANGL)=5112.279 | | E(DIHE)=0.000 E(IMPR)=5986.072 E(VDW )=541.810 E(CDIH)=1697.738 | | E(NOE )=8167.198 E(PLAN)=227.510 | ------------------------------------------------------------------------------- NBONDS: found 11805 intra-atom interactions NBONDS: found 11800 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11763 intra-atom interactions NBONDS: found 11733 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11666 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11560 intra-atom interactions NBONDS: found 11488 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29017.076 E(kin)=6308.833 temperature=3126.292 | | Etotal =22708.243 grad(E)=68.530 E(BOND)=2713.960 E(ANGL)=5121.894 | | E(DIHE)=0.000 E(IMPR)=5255.160 E(VDW )=383.266 E(CDIH)=1476.658 | | E(NOE )=7592.738 E(PLAN)=164.567 | ------------------------------------------------------------------------------- NBONDS: found 11470 intra-atom interactions NBONDS: found 11506 intra-atom interactions NBONDS: found 11522 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11572 intra-atom interactions NBONDS: found 11560 intra-atom interactions NBONDS: found 11539 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11582 intra-atom interactions NBONDS: found 11598 intra-atom interactions NBONDS: found 11619 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27092.479 E(kin)=6587.434 temperature=3264.350 | | Etotal =20505.046 grad(E)=67.276 E(BOND)=2864.782 E(ANGL)=4572.074 | | E(DIHE)=0.000 E(IMPR)=4731.877 E(VDW )=452.159 E(CDIH)=1119.717 | | E(NOE )=6582.150 E(PLAN)=182.286 | ------------------------------------------------------------------------------- NBONDS: found 11623 intra-atom interactions NBONDS: found 11627 intra-atom interactions NBONDS: found 11617 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11699 intra-atom interactions NBONDS: found 11704 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11702 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11876 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25896.981 E(kin)=6586.964 temperature=3264.117 | | Etotal =19310.017 grad(E)=67.444 E(BOND)=2488.858 E(ANGL)=4511.545 | | E(DIHE)=0.000 E(IMPR)=4550.609 E(VDW )=439.528 E(CDIH)=1198.325 | | E(NOE )=5980.853 E(PLAN)=140.298 | ------------------------------------------------------------------------------- NBONDS: found 11922 intra-atom interactions NBONDS: found 11940 intra-atom interactions NBONDS: found 11968 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 12044 intra-atom interactions NBONDS: found 12058 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12109 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25412.808 E(kin)=6215.743 temperature=3080.162 | | Etotal =19197.065 grad(E)=68.962 E(BOND)=2784.275 E(ANGL)=4628.539 | | E(DIHE)=0.000 E(IMPR)=4446.898 E(VDW )=342.323 E(CDIH)=1315.042 | | E(NOE )=5558.868 E(PLAN)=121.118 | ------------------------------------------------------------------------------- NBONDS: found 12159 intra-atom interactions NBONDS: found 12222 intra-atom interactions NBONDS: found 12244 intra-atom interactions NBONDS: found 12236 intra-atom interactions NBONDS: found 12247 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12292 intra-atom interactions NBONDS: found 12275 intra-atom interactions NBONDS: found 12212 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24832.873 E(kin)=6282.106 temperature=3113.047 | | Etotal =18550.767 grad(E)=69.327 E(BOND)=2407.635 E(ANGL)=4147.290 | | E(DIHE)=0.000 E(IMPR)=4492.289 E(VDW )=279.435 E(CDIH)=1299.231 | | E(NOE )=5755.717 E(PLAN)=169.170 | ------------------------------------------------------------------------------- NBONDS: found 12194 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12129 intra-atom interactions NBONDS: found 12075 intra-atom interactions NBONDS: found 12000 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11976 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35596.916 E(kin)=6421.008 temperature=3181.879 | | Etotal =29175.908 grad(E)=118.353 E(BOND)=4775.281 E(ANGL)=8253.638 | | E(DIHE)=0.000 E(IMPR)=9059.776 E(VDW )=229.994 E(CDIH)=1249.569 | | E(NOE )=5521.782 E(PLAN)=85.867 | ------------------------------------------------------------------------------- NBONDS: found 11993 intra-atom interactions NBONDS: found 12013 intra-atom interactions NBONDS: found 12019 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12064 intra-atom interactions NBONDS: found 12078 intra-atom interactions NBONDS: found 12068 intra-atom interactions NBONDS: found 12099 intra-atom interactions NBONDS: found 12135 intra-atom interactions NBONDS: found 12186 intra-atom interactions NBONDS: found 12238 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32166.945 E(kin)=6596.686 temperature=3268.935 | | Etotal =25570.258 grad(E)=97.101 E(BOND)=2916.855 E(ANGL)=5970.242 | | E(DIHE)=0.000 E(IMPR)=7731.879 E(VDW )=473.907 E(CDIH)=1583.366 | | E(NOE )=6658.723 E(PLAN)=235.287 | ------------------------------------------------------------------------------- NBONDS: found 12262 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12298 intra-atom interactions NBONDS: found 12308 intra-atom interactions NBONDS: found 12290 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12339 intra-atom interactions NBONDS: found 12342 intra-atom interactions NBONDS: found 12395 intra-atom interactions NBONDS: found 12376 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12428 intra-atom interactions NBONDS: found 12426 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30185.978 E(kin)=6404.733 temperature=3173.814 | | Etotal =23781.244 grad(E)=94.183 E(BOND)=2554.945 E(ANGL)=5328.607 | | E(DIHE)=0.000 E(IMPR)=7209.835 E(VDW )=447.749 E(CDIH)=1247.507 | | E(NOE )=6728.038 E(PLAN)=264.563 | ------------------------------------------------------------------------------- NBONDS: found 12439 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12427 intra-atom interactions NBONDS: found 12440 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12485 intra-atom interactions NBONDS: found 12501 intra-atom interactions NBONDS: found 12498 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12533 intra-atom interactions NBONDS: found 12531 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12519 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12462 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31105.548 E(kin)=6653.984 temperature=3297.329 | | Etotal =24451.564 grad(E)=93.610 E(BOND)=2742.523 E(ANGL)=5905.324 | | E(DIHE)=0.000 E(IMPR)=7279.430 E(VDW )=246.581 E(CDIH)=1189.682 | | E(NOE )=6792.729 E(PLAN)=295.296 | ------------------------------------------------------------------------------- NBONDS: found 12386 intra-atom interactions NBONDS: found 12397 intra-atom interactions NBONDS: found 12412 intra-atom interactions NBONDS: found 12472 intra-atom interactions NBONDS: found 12474 intra-atom interactions NBONDS: found 12476 intra-atom interactions NBONDS: found 12460 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12504 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12570 intra-atom interactions NBONDS: found 12579 intra-atom interactions NBONDS: found 12579 intra-atom interactions NBONDS: found 12604 intra-atom interactions NBONDS: found 12595 intra-atom interactions NBONDS: found 12613 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30405.638 E(kin)=6375.302 temperature=3159.230 | | Etotal =24030.336 grad(E)=94.882 E(BOND)=2706.894 E(ANGL)=5259.201 | | E(DIHE)=0.000 E(IMPR)=7508.629 E(VDW )=415.136 E(CDIH)=1205.959 | | E(NOE )=6623.370 E(PLAN)=311.147 | ------------------------------------------------------------------------------- NBONDS: found 12626 intra-atom interactions NBONDS: found 12640 intra-atom interactions NBONDS: found 12624 intra-atom interactions NBONDS: found 12609 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12707 intra-atom interactions NBONDS: found 12749 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12846 intra-atom interactions NBONDS: found 12846 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29423.324 E(kin)=6111.510 temperature=3028.510 | | Etotal =23311.814 grad(E)=95.170 E(BOND)=2560.514 E(ANGL)=5402.179 | | E(DIHE)=0.000 E(IMPR)=6808.093 E(VDW )=494.884 E(CDIH)=1302.181 | | E(NOE )=6533.379 E(PLAN)=210.584 | ------------------------------------------------------------------------------- NBONDS: found 12849 intra-atom interactions NBONDS: found 12832 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12781 intra-atom interactions NBONDS: found 12790 intra-atom interactions NBONDS: found 12814 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12746 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12736 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29481.577 E(kin)=6336.095 temperature=3139.801 | | Etotal =23145.482 grad(E)=92.539 E(BOND)=2874.032 E(ANGL)=4980.319 | | E(DIHE)=0.000 E(IMPR)=6995.512 E(VDW )=282.843 E(CDIH)=1385.625 | | E(NOE )=6374.083 E(PLAN)=253.068 | ------------------------------------------------------------------------------- NBONDS: found 12781 intra-atom interactions NBONDS: found 12813 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12768 intra-atom interactions NBONDS: found 12779 intra-atom interactions NBONDS: found 12774 intra-atom interactions NBONDS: found 12726 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12640 intra-atom interactions NBONDS: found 12625 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12663 intra-atom interactions NBONDS: found 12645 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29467.570 E(kin)=5621.516 temperature=2785.697 | | Etotal =23846.054 grad(E)=96.349 E(BOND)=2822.098 E(ANGL)=5354.305 | | E(DIHE)=0.000 E(IMPR)=7146.384 E(VDW )=443.976 E(CDIH)=1137.746 | | E(NOE )=6715.112 E(PLAN)=226.434 | ------------------------------------------------------------------------------- NBONDS: found 12631 intra-atom interactions NBONDS: found 12679 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12662 intra-atom interactions NBONDS: found 12649 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12657 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36301.313 E(kin)=6047.213 temperature=2996.648 | | Etotal =30254.100 grad(E)=108.321 E(BOND)=2801.205 E(ANGL)=5162.436 | | E(DIHE)=0.000 E(IMPR)=13932.291 E(VDW )=365.959 E(CDIH)=1291.891 | | E(NOE )=6435.365 E(PLAN)=264.953 | ------------------------------------------------------------------------------- NBONDS: found 12658 intra-atom interactions NBONDS: found 12718 intra-atom interactions NBONDS: found 12746 intra-atom interactions NBONDS: found 12769 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12924 intra-atom interactions NBONDS: found 12937 intra-atom interactions NBONDS: found 13055 intra-atom interactions NBONDS: found 13100 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13159 intra-atom interactions NBONDS: found 13211 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32172.932 E(kin)=6696.751 temperature=3318.521 | | Etotal =25476.181 grad(E)=96.176 E(BOND)=2869.479 E(ANGL)=7360.378 | | E(DIHE)=0.000 E(IMPR)=5193.124 E(VDW )=437.796 E(CDIH)=1527.582 | | E(NOE )=7833.849 E(PLAN)=253.974 | ------------------------------------------------------------------------------- NBONDS: found 13216 intra-atom interactions NBONDS: found 13245 intra-atom interactions NBONDS: found 13290 intra-atom interactions NBONDS: found 13375 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13546 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13740 intra-atom interactions NBONDS: found 13833 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13922 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28727.395 E(kin)=6293.635 temperature=3118.760 | | Etotal =22433.760 grad(E)=91.179 E(BOND)=3071.778 E(ANGL)=5715.724 | | E(DIHE)=0.000 E(IMPR)=4290.042 E(VDW )=484.186 E(CDIH)=1340.948 | | E(NOE )=7256.887 E(PLAN)=274.195 | ------------------------------------------------------------------------------- NBONDS: found 13934 intra-atom interactions NBONDS: found 13987 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14144 intra-atom interactions NBONDS: found 14254 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14405 intra-atom interactions NBONDS: found 14476 intra-atom interactions NBONDS: found 14558 intra-atom interactions NBONDS: found 14673 intra-atom interactions NBONDS: found 14784 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27432.879 E(kin)=5987.201 temperature=2966.910 | | Etotal =21445.677 grad(E)=87.685 E(BOND)=2953.261 E(ANGL)=5833.186 | | E(DIHE)=0.000 E(IMPR)=3586.202 E(VDW )=525.267 E(CDIH)=1374.034 | | E(NOE )=6977.719 E(PLAN)=196.008 | ------------------------------------------------------------------------------- NBONDS: found 14851 intra-atom interactions NBONDS: found 14912 intra-atom interactions NBONDS: found 15039 intra-atom interactions NBONDS: found 15123 intra-atom interactions NBONDS: found 15200 intra-atom interactions NBONDS: found 15231 intra-atom interactions NBONDS: found 15262 intra-atom interactions NBONDS: found 15327 intra-atom interactions NBONDS: found 15371 intra-atom interactions NBONDS: found 15407 intra-atom interactions NBONDS: found 15434 intra-atom interactions NBONDS: found 15429 intra-atom interactions NBONDS: found 15459 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27825.002 E(kin)=6485.776 temperature=3213.974 | | Etotal =21339.226 grad(E)=90.964 E(BOND)=3171.148 E(ANGL)=5520.659 | | E(DIHE)=0.000 E(IMPR)=3539.176 E(VDW )=563.414 E(CDIH)=1154.755 | | E(NOE )=7163.562 E(PLAN)=226.512 | ------------------------------------------------------------------------------- NBONDS: found 15469 intra-atom interactions NBONDS: found 15592 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15642 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15647 intra-atom interactions NBONDS: found 15691 intra-atom interactions NBONDS: found 15721 intra-atom interactions NBONDS: found 15731 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27267.738 E(kin)=6062.996 temperature=3004.469 | | Etotal =21204.742 grad(E)=92.308 E(BOND)=2699.386 E(ANGL)=5588.177 | | E(DIHE)=0.000 E(IMPR)=3921.464 E(VDW )=573.892 E(CDIH)=1236.425 | | E(NOE )=7014.952 E(PLAN)=170.444 | ------------------------------------------------------------------------------- NBONDS: found 15747 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15844 intra-atom interactions NBONDS: found 15915 intra-atom interactions NBONDS: found 15939 intra-atom interactions NBONDS: found 15986 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 16072 intra-atom interactions NBONDS: found 16142 intra-atom interactions NBONDS: found 16197 intra-atom interactions NBONDS: found 16239 intra-atom interactions NBONDS: found 16298 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26201.261 E(kin)=6245.813 temperature=3095.063 | | Etotal =19955.448 grad(E)=92.419 E(BOND)=2654.512 E(ANGL)=5075.025 | | E(DIHE)=0.000 E(IMPR)=2950.073 E(VDW )=594.675 E(CDIH)=1246.024 | | E(NOE )=7210.859 E(PLAN)=224.281 | ------------------------------------------------------------------------------- NBONDS: found 16317 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16366 intra-atom interactions NBONDS: found 16430 intra-atom interactions NBONDS: found 16430 intra-atom interactions NBONDS: found 16502 intra-atom interactions NBONDS: found 16535 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16635 intra-atom interactions NBONDS: found 16692 intra-atom interactions NBONDS: found 16729 intra-atom interactions NBONDS: found 16783 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25889.826 E(kin)=5924.837 temperature=2936.005 | | Etotal =19964.989 grad(E)=95.633 E(BOND)=2844.378 E(ANGL)=5624.286 | | E(DIHE)=0.000 E(IMPR)=2848.340 E(VDW )=619.450 E(CDIH)=1038.593 | | E(NOE )=6854.184 E(PLAN)=135.758 | ------------------------------------------------------------------------------- NBONDS: found 16781 intra-atom interactions NBONDS: found 16820 intra-atom interactions NBONDS: found 16864 intra-atom interactions NBONDS: found 16980 intra-atom interactions NBONDS: found 16992 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 15744 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36018.324 E(kin)=5917.043 temperature=2932.143 | | Etotal =30101.281 grad(E)=178.429 E(BOND)=5367.653 E(ANGL)=10666.402 | | E(DIHE)=0.000 E(IMPR)=5445.939 E(VDW )=133.127 E(CDIH)=1015.084 | | E(NOE )=7288.566 E(PLAN)=184.510 | ------------------------------------------------------------------------------- NBONDS: found 15737 intra-atom interactions NBONDS: found 15723 intra-atom interactions NBONDS: found 15716 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15862 intra-atom interactions NBONDS: found 15889 intra-atom interactions NBONDS: found 15931 intra-atom interactions NBONDS: found 15949 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31014.223 E(kin)=6738.514 temperature=3339.217 | | Etotal =24275.709 grad(E)=130.619 E(BOND)=2687.663 E(ANGL)=6986.068 | | E(DIHE)=0.000 E(IMPR)=3224.843 E(VDW )=136.030 E(CDIH)=1215.873 | | E(NOE )=9804.451 E(PLAN)=220.780 | ------------------------------------------------------------------------------- NBONDS: found 16022 intra-atom interactions NBONDS: found 16032 intra-atom interactions NBONDS: found 16171 intra-atom interactions NBONDS: found 16230 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16381 intra-atom interactions NBONDS: found 16402 intra-atom interactions NBONDS: found 16471 intra-atom interactions NBONDS: found 16586 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29672.800 E(kin)=6272.013 temperature=3108.046 | | Etotal =23400.787 grad(E)=124.155 E(BOND)=2944.911 E(ANGL)=6265.509 | | E(DIHE)=0.000 E(IMPR)=2699.757 E(VDW )=149.947 E(CDIH)=1243.830 | | E(NOE )=9864.898 E(PLAN)=231.936 | ------------------------------------------------------------------------------- NBONDS: found 16648 intra-atom interactions NBONDS: found 16716 intra-atom interactions NBONDS: found 16854 intra-atom interactions NBONDS: found 17030 intra-atom interactions NBONDS: found 17105 intra-atom interactions NBONDS: found 17178 intra-atom interactions NBONDS: found 17238 intra-atom interactions NBONDS: found 17290 intra-atom interactions NBONDS: found 17396 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28922.355 E(kin)=6077.757 temperature=3011.784 | | Etotal =22844.598 grad(E)=121.628 E(BOND)=2573.439 E(ANGL)=6113.167 | | E(DIHE)=0.000 E(IMPR)=2967.828 E(VDW )=170.968 E(CDIH)=1332.946 | | E(NOE )=9451.473 E(PLAN)=234.776 | ------------------------------------------------------------------------------- NBONDS: found 17486 intra-atom interactions NBONDS: found 17557 intra-atom interactions NBONDS: found 17687 intra-atom interactions NBONDS: found 17750 intra-atom interactions NBONDS: found 17883 intra-atom interactions NBONDS: found 18113 intra-atom interactions NBONDS: found 18273 intra-atom interactions NBONDS: found 18418 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28674.659 E(kin)=6158.028 temperature=3051.561 | | Etotal =22516.631 grad(E)=127.621 E(BOND)=2726.739 E(ANGL)=6170.955 | | E(DIHE)=0.000 E(IMPR)=2838.855 E(VDW )=192.413 E(CDIH)=1341.401 | | E(NOE )=9018.085 E(PLAN)=228.183 | ------------------------------------------------------------------------------- NBONDS: found 18532 intra-atom interactions NBONDS: found 18579 intra-atom interactions NBONDS: found 18594 intra-atom interactions NBONDS: found 18537 intra-atom interactions NBONDS: found 18511 intra-atom interactions NBONDS: found 18544 intra-atom interactions NBONDS: found 18546 intra-atom interactions NBONDS: found 18520 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28254.123 E(kin)=6423.317 temperature=3183.023 | | Etotal =21830.806 grad(E)=119.104 E(BOND)=2543.270 E(ANGL)=6046.791 | | E(DIHE)=0.000 E(IMPR)=2991.735 E(VDW )=202.166 E(CDIH)=1192.649 | | E(NOE )=8650.284 E(PLAN)=203.911 | ------------------------------------------------------------------------------- NBONDS: found 18464 intra-atom interactions NBONDS: found 18406 intra-atom interactions NBONDS: found 18459 intra-atom interactions NBONDS: found 18569 intra-atom interactions NBONDS: found 18652 intra-atom interactions NBONDS: found 18735 intra-atom interactions NBONDS: found 18869 intra-atom interactions NBONDS: found 18971 intra-atom interactions NBONDS: found 19086 intra-atom interactions NBONDS: found 19114 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27801.507 E(kin)=6055.010 temperature=3000.512 | | Etotal =21746.497 grad(E)=127.530 E(BOND)=2314.060 E(ANGL)=5483.084 | | E(DIHE)=0.000 E(IMPR)=3332.760 E(VDW )=211.716 E(CDIH)=1106.695 | | E(NOE )=9065.851 E(PLAN)=232.332 | ------------------------------------------------------------------------------- NBONDS: found 19167 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19348 intra-atom interactions NBONDS: found 19341 intra-atom interactions NBONDS: found 19414 intra-atom interactions NBONDS: found 19483 intra-atom interactions NBONDS: found 19556 intra-atom interactions NBONDS: found 19626 intra-atom interactions NBONDS: found 19701 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27488.845 E(kin)=6199.018 temperature=3071.874 | | Etotal =21289.827 grad(E)=122.983 E(BOND)=2413.578 E(ANGL)=5153.443 | | E(DIHE)=0.000 E(IMPR)=3072.760 E(VDW )=220.004 E(CDIH)=1178.484 | | E(NOE )=8984.612 E(PLAN)=266.944 | ------------------------------------------------------------------------------- NBONDS: found 19795 intra-atom interactions NBONDS: found 19835 intra-atom interactions NBONDS: found 19976 intra-atom interactions NBONDS: found 20109 intra-atom interactions NBONDS: found 20125 intra-atom interactions NBONDS: found 20106 intra-atom interactions NBONDS: found 19955 intra-atom interactions NBONDS: found 19910 intra-atom interactions NBONDS: found 19908 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=27003.196 E(kin)=6870.564 temperature=3404.653 | | Etotal =20132.633 grad(E)=112.632 E(BOND)=2641.527 E(ANGL)=5170.596 | | E(DIHE)=0.000 E(IMPR)=2979.254 E(VDW )=227.828 E(CDIH)=1164.712 | | E(NOE )=7680.739 E(PLAN)=267.977 | ------------------------------------------------------------------------------- NBONDS: found 19894 intra-atom interactions NBONDS: found 19864 intra-atom interactions NBONDS: found 19823 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19821 intra-atom interactions NBONDS: found 19788 intra-atom interactions NBONDS: found 19774 intra-atom interactions NBONDS: found 19892 intra-atom interactions NBONDS: found 19937 intra-atom interactions NBONDS: found 19943 intra-atom interactions NBONDS: found 19952 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=26060.284 E(kin)=6099.590 temperature=3022.603 | | Etotal =19960.694 grad(E)=112.159 E(BOND)=2608.857 E(ANGL)=5588.260 | | E(DIHE)=0.000 E(IMPR)=2638.866 E(VDW )=230.418 E(CDIH)=1120.028 | | E(NOE )=7498.141 E(PLAN)=276.123 | ------------------------------------------------------------------------------- NBONDS: found 19942 intra-atom interactions NBONDS: found 20014 intra-atom interactions NBONDS: found 20059 intra-atom interactions NBONDS: found 20093 intra-atom interactions NBONDS: found 20148 intra-atom interactions NBONDS: found 20133 intra-atom interactions NBONDS: found 20111 intra-atom interactions NBONDS: found 20040 intra-atom interactions NBONDS: found 20059 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=25689.202 E(kin)=5922.476 temperature=2934.836 | | Etotal =19766.726 grad(E)=113.969 E(BOND)=2593.737 E(ANGL)=5438.547 | | E(DIHE)=0.000 E(IMPR)=2432.557 E(VDW )=229.010 E(CDIH)=997.242 | | E(NOE )=7830.059 E(PLAN)=245.574 | ------------------------------------------------------------------------------- NBONDS: found 20095 intra-atom interactions NBONDS: found 20097 intra-atom interactions NBONDS: found 20027 intra-atom interactions NBONDS: found 20025 intra-atom interactions NBONDS: found 19969 intra-atom interactions NBONDS: found 19935 intra-atom interactions NBONDS: found 19939 intra-atom interactions NBONDS: found 19937 intra-atom interactions NBONDS: found 19851 intra-atom interactions NBONDS: found 19873 intra-atom interactions NBONDS: found 19812 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=25816.414 E(kin)=6057.628 temperature=3001.809 | | Etotal =19758.786 grad(E)=114.931 E(BOND)=2531.658 E(ANGL)=5456.888 | | E(DIHE)=0.000 E(IMPR)=2705.795 E(VDW )=224.261 E(CDIH)=1130.748 | | E(NOE )=7457.444 E(PLAN)=251.992 | ------------------------------------------------------------------------------- NBONDS: found 19767 intra-atom interactions NBONDS: found 19798 intra-atom interactions NBONDS: found 19785 intra-atom interactions NBONDS: found 19812 intra-atom interactions NBONDS: found 19826 intra-atom interactions NBONDS: found 19830 intra-atom interactions NBONDS: found 19835 intra-atom interactions NBONDS: found 19856 intra-atom interactions NBONDS: found 19843 intra-atom interactions NBONDS: found 19870 intra-atom interactions NBONDS: found 19903 intra-atom interactions NBONDS: found 19859 intra-atom interactions NBONDS: found 19819 intra-atom interactions NBONDS: found 19775 intra-atom interactions NBONDS: found 19767 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19747 intra-atom interactions NBONDS: found 19762 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=25922.705 E(kin)=6484.384 temperature=3213.285 | | Etotal =19438.321 grad(E)=125.771 E(BOND)=2433.113 E(ANGL)=5385.740 | | E(DIHE)=0.000 E(IMPR)=1969.257 E(VDW )=230.309 E(CDIH)=1047.145 | | E(NOE )=8147.007 E(PLAN)=225.749 | ------------------------------------------------------------------------------- NBONDS: found 19771 intra-atom interactions NBONDS: found 19718 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19569 intra-atom interactions NBONDS: found 19418 intra-atom interactions NBONDS: found 19317 intra-atom interactions NBONDS: found 19312 intra-atom interactions NBONDS: found 19211 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19047 intra-atom interactions NBONDS: found 18970 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=25260.918 E(kin)=5817.558 temperature=2882.844 | | Etotal =19443.360 grad(E)=132.503 E(BOND)=2427.084 E(ANGL)=5081.121 | | E(DIHE)=0.000 E(IMPR)=1684.238 E(VDW )=209.058 E(CDIH)=965.958 | | E(NOE )=8835.484 E(PLAN)=240.418 | ------------------------------------------------------------------------------- NBONDS: found 18942 intra-atom interactions NBONDS: found 18838 intra-atom interactions NBONDS: found 18744 intra-atom interactions NBONDS: found 18619 intra-atom interactions NBONDS: found 18543 intra-atom interactions NBONDS: found 18449 intra-atom interactions NBONDS: found 18361 intra-atom interactions NBONDS: found 18198 intra-atom interactions NBONDS: found 18085 intra-atom interactions NBONDS: found 17949 intra-atom interactions NBONDS: found 17882 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=24735.456 E(kin)=5764.414 temperature=2856.509 | | Etotal =18971.043 grad(E)=127.257 E(BOND)=2395.054 E(ANGL)=5488.387 | | E(DIHE)=0.000 E(IMPR)=1609.544 E(VDW )=182.333 E(CDIH)=891.521 | | E(NOE )=8149.269 E(PLAN)=254.933 | ------------------------------------------------------------------------------- NBONDS: found 17790 intra-atom interactions NBONDS: found 17713 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17613 intra-atom interactions NBONDS: found 17581 intra-atom interactions NBONDS: found 17530 intra-atom interactions NBONDS: found 17467 intra-atom interactions NBONDS: found 17401 intra-atom interactions NBONDS: found 17374 intra-atom interactions NBONDS: found 17316 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=24407.096 E(kin)=6026.678 temperature=2986.472 | | Etotal =18380.419 grad(E)=116.750 E(BOND)=2573.811 E(ANGL)=4632.365 | | E(DIHE)=0.000 E(IMPR)=1418.823 E(VDW )=173.353 E(CDIH)=1013.111 | | E(NOE )=8309.449 E(PLAN)=259.506 | ------------------------------------------------------------------------------- NBONDS: found 17193 intra-atom interactions NBONDS: found 17185 intra-atom interactions NBONDS: found 17187 intra-atom interactions NBONDS: found 17186 intra-atom interactions NBONDS: found 17110 intra-atom interactions NBONDS: found 17132 intra-atom interactions NBONDS: found 17063 intra-atom interactions NBONDS: found 17054 intra-atom interactions NBONDS: found 17060 intra-atom interactions NBONDS: found 17028 intra-atom interactions NBONDS: found 16999 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=23890.342 E(kin)=6189.413 temperature=3067.114 | | Etotal =17700.929 grad(E)=118.092 E(BOND)=2396.579 E(ANGL)=4557.426 | | E(DIHE)=0.000 E(IMPR)=1705.161 E(VDW )=164.813 E(CDIH)=948.416 | | E(NOE )=7683.558 E(PLAN)=244.977 | ------------------------------------------------------------------------------- NBONDS: found 17001 intra-atom interactions NBONDS: found 16941 intra-atom interactions NBONDS: found 16972 intra-atom interactions NBONDS: found 16943 intra-atom interactions NBONDS: found 16874 intra-atom interactions NBONDS: found 16874 intra-atom interactions NBONDS: found 16814 intra-atom interactions NBONDS: found 16772 intra-atom interactions NBONDS: found 16805 intra-atom interactions NBONDS: found 16756 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=23436.938 E(kin)=5778.281 temperature=2863.381 | | Etotal =17658.657 grad(E)=119.906 E(BOND)=2756.412 E(ANGL)=4585.667 | | E(DIHE)=0.000 E(IMPR)=1357.103 E(VDW )=168.000 E(CDIH)=735.664 | | E(NOE )=7670.886 E(PLAN)=384.926 | ------------------------------------------------------------------------------- NBONDS: found 16769 intra-atom interactions NBONDS: found 16802 intra-atom interactions NBONDS: found 16766 intra-atom interactions NBONDS: found 16729 intra-atom interactions NBONDS: found 16742 intra-atom interactions NBONDS: found 16666 intra-atom interactions NBONDS: found 16697 intra-atom interactions NBONDS: found 16726 intra-atom interactions NBONDS: found 16715 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=23285.599 E(kin)=6105.785 temperature=3025.673 | | Etotal =17179.815 grad(E)=110.970 E(BOND)=2679.630 E(ANGL)=4322.934 | | E(DIHE)=0.000 E(IMPR)=1487.182 E(VDW )=167.279 E(CDIH)=906.282 | | E(NOE )=7274.660 E(PLAN)=341.847 | ------------------------------------------------------------------------------- NBONDS: found 16744 intra-atom interactions NBONDS: found 16832 intra-atom interactions NBONDS: found 16814 intra-atom interactions NBONDS: found 16818 intra-atom interactions NBONDS: found 16782 intra-atom interactions NBONDS: found 16709 intra-atom interactions NBONDS: found 16634 intra-atom interactions NBONDS: found 16612 intra-atom interactions NBONDS: found 16620 intra-atom interactions NBONDS: found 16604 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=23145.641 E(kin)=6151.918 temperature=3048.534 | | Etotal =16993.723 grad(E)=110.763 E(BOND)=2437.651 E(ANGL)=4637.769 | | E(DIHE)=0.000 E(IMPR)=1484.018 E(VDW )=165.220 E(CDIH)=909.735 | | E(NOE )=7002.762 E(PLAN)=356.568 | ------------------------------------------------------------------------------- NBONDS: found 16628 intra-atom interactions NBONDS: found 16711 intra-atom interactions NBONDS: found 16762 intra-atom interactions NBONDS: found 16740 intra-atom interactions NBONDS: found 16777 intra-atom interactions NBONDS: found 16843 intra-atom interactions NBONDS: found 16965 intra-atom interactions NBONDS: found 17059 intra-atom interactions NBONDS: found 17136 intra-atom interactions NBONDS: found 17243 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=22982.758 E(kin)=6122.255 temperature=3033.834 | | Etotal =16860.503 grad(E)=110.684 E(BOND)=2428.723 E(ANGL)=4548.862 | | E(DIHE)=0.000 E(IMPR)=1429.773 E(VDW )=172.446 E(CDIH)=723.726 | | E(NOE )=7190.107 E(PLAN)=366.867 | ------------------------------------------------------------------------------- NBONDS: found 17191 intra-atom interactions NBONDS: found 17233 intra-atom interactions NBONDS: found 17229 intra-atom interactions NBONDS: found 17293 intra-atom interactions NBONDS: found 17383 intra-atom interactions NBONDS: found 17412 intra-atom interactions NBONDS: found 17491 intra-atom interactions NBONDS: found 17508 intra-atom interactions NBONDS: found 17524 intra-atom interactions NBONDS: found 17531 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=22882.482 E(kin)=6261.864 temperature=3103.017 | | Etotal =16620.618 grad(E)=109.118 E(BOND)=2417.094 E(ANGL)=4616.982 | | E(DIHE)=0.000 E(IMPR)=1326.336 E(VDW )=173.897 E(CDIH)=842.965 | | E(NOE )=6884.470 E(PLAN)=358.874 | ------------------------------------------------------------------------------- NBONDS: found 17556 intra-atom interactions NBONDS: found 17626 intra-atom interactions NBONDS: found 17740 intra-atom interactions NBONDS: found 17844 intra-atom interactions NBONDS: found 17894 intra-atom interactions NBONDS: found 18015 intra-atom interactions NBONDS: found 18110 intra-atom interactions NBONDS: found 18155 intra-atom interactions NBONDS: found 18330 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=22864.808 E(kin)=6087.078 temperature=3016.403 | | Etotal =16777.730 grad(E)=116.058 E(BOND)=2434.640 E(ANGL)=4472.178 | | E(DIHE)=0.000 E(IMPR)=1482.120 E(VDW )=189.104 E(CDIH)=864.706 | | E(NOE )=7004.637 E(PLAN)=330.346 | ------------------------------------------------------------------------------- NBONDS: found 18390 intra-atom interactions NBONDS: found 18560 intra-atom interactions NBONDS: found 18696 intra-atom interactions NBONDS: found 18797 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 19063 intra-atom interactions NBONDS: found 19148 intra-atom interactions NBONDS: found 19271 intra-atom interactions NBONDS: found 19348 intra-atom interactions NBONDS: found 19469 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=23034.313 E(kin)=5946.729 temperature=2946.854 | | Etotal =17087.585 grad(E)=116.289 E(BOND)=2283.249 E(ANGL)=4883.723 | | E(DIHE)=0.000 E(IMPR)=1314.123 E(VDW )=208.634 E(CDIH)=949.591 | | E(NOE )=7147.226 E(PLAN)=301.039 | ------------------------------------------------------------------------------- NBONDS: found 19570 intra-atom interactions NBONDS: found 19601 intra-atom interactions NBONDS: found 19700 intra-atom interactions NBONDS: found 19804 intra-atom interactions NBONDS: found 19908 intra-atom interactions NBONDS: found 20055 intra-atom interactions NBONDS: found 20212 intra-atom interactions NBONDS: found 20337 intra-atom interactions NBONDS: found 20433 intra-atom interactions NBONDS: found 20519 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=23149.403 E(kin)=6000.368 temperature=2973.434 | | Etotal =17149.035 grad(E)=115.345 E(BOND)=2158.062 E(ANGL)=4743.878 | | E(DIHE)=0.000 E(IMPR)=1210.767 E(VDW )=230.554 E(CDIH)=866.363 | | E(NOE )=7627.521 E(PLAN)=311.889 | ------------------------------------------------------------------------------- NBONDS: found 20614 intra-atom interactions NBONDS: found 20756 intra-atom interactions NBONDS: found 20796 intra-atom interactions NBONDS: found 20859 intra-atom interactions NBONDS: found 20807 intra-atom interactions NBONDS: found 20837 intra-atom interactions NBONDS: found 20913 intra-atom interactions NBONDS: found 20927 intra-atom interactions NBONDS: found 20941 intra-atom interactions NBONDS: found 20939 intra-atom interactions NBONDS: found 20931 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=22880.918 E(kin)=6145.310 temperature=3045.259 | | Etotal =16735.609 grad(E)=138.780 E(BOND)=2621.440 E(ANGL)=4672.690 | | E(DIHE)=0.000 E(IMPR)=1339.165 E(VDW )=234.449 E(CDIH)=810.218 | | E(NOE )=6739.857 E(PLAN)=317.790 | ------------------------------------------------------------------------------- NBONDS: found 20961 intra-atom interactions NBONDS: found 21017 intra-atom interactions NBONDS: found 21086 intra-atom interactions NBONDS: found 21243 intra-atom interactions NBONDS: found 21320 intra-atom interactions NBONDS: found 21330 intra-atom interactions NBONDS: found 21349 intra-atom interactions NBONDS: found 21460 intra-atom interactions NBONDS: found 21329 intra-atom interactions NBONDS: found 21319 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=22963.191 E(kin)=5908.578 temperature=2927.949 | | Etotal =17054.613 grad(E)=119.831 E(BOND)=2480.219 E(ANGL)=5169.628 | | E(DIHE)=0.000 E(IMPR)=1251.815 E(VDW )=240.398 E(CDIH)=822.319 | | E(NOE )=6820.824 E(PLAN)=269.409 | ------------------------------------------------------------------------------- NBONDS: found 21395 intra-atom interactions NBONDS: found 21455 intra-atom interactions NBONDS: found 21495 intra-atom interactions NBONDS: found 21551 intra-atom interactions NBONDS: found 21576 intra-atom interactions NBONDS: found 21597 intra-atom interactions NBONDS: found 21734 intra-atom interactions NBONDS: found 21783 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=22908.994 E(kin)=6177.089 temperature=3061.007 | | Etotal =16731.905 grad(E)=119.004 E(BOND)=2436.293 E(ANGL)=4563.059 | | E(DIHE)=0.000 E(IMPR)=1368.570 E(VDW )=251.864 E(CDIH)=910.684 | | E(NOE )=6900.406 E(PLAN)=301.029 | ------------------------------------------------------------------------------- NBONDS: found 21840 intra-atom interactions NBONDS: found 21940 intra-atom interactions NBONDS: found 22080 intra-atom interactions NBONDS: found 22226 intra-atom interactions NBONDS: found 22337 intra-atom interactions NBONDS: found 22428 intra-atom interactions NBONDS: found 22580 intra-atom interactions NBONDS: found 22626 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=22778.491 E(kin)=5994.150 temperature=2970.353 | | Etotal =16784.341 grad(E)=117.712 E(BOND)=2166.985 E(ANGL)=4855.126 | | E(DIHE)=0.000 E(IMPR)=1283.275 E(VDW )=264.043 E(CDIH)=828.718 | | E(NOE )=7071.240 E(PLAN)=314.954 | ------------------------------------------------------------------------------- NBONDS: found 22562 intra-atom interactions NBONDS: found 22542 intra-atom interactions NBONDS: found 22505 intra-atom interactions NBONDS: found 22496 intra-atom interactions NBONDS: found 22505 intra-atom interactions NBONDS: found 22519 intra-atom interactions NBONDS: found 22563 intra-atom interactions NBONDS: found 22620 intra-atom interactions NBONDS: found 22628 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=22808.132 E(kin)=6051.399 temperature=2998.722 | | Etotal =16756.734 grad(E)=117.305 E(BOND)=2355.232 E(ANGL)=4908.582 | | E(DIHE)=0.000 E(IMPR)=1168.187 E(VDW )=267.833 E(CDIH)=897.019 | | E(NOE )=6884.078 E(PLAN)=275.803 | ------------------------------------------------------------------------------- NBONDS: found 22636 intra-atom interactions NBONDS: found 22630 intra-atom interactions NBONDS: found 22692 intra-atom interactions NBONDS: found 22758 intra-atom interactions NBONDS: found 22768 intra-atom interactions NBONDS: found 22769 intra-atom interactions NBONDS: found 22780 intra-atom interactions NBONDS: found 22661 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=23000.480 E(kin)=6151.301 temperature=3048.228 | | Etotal =16849.179 grad(E)=119.173 E(BOND)=2498.753 E(ANGL)=4938.301 | | E(DIHE)=0.000 E(IMPR)=1220.273 E(VDW )=269.076 E(CDIH)=892.946 | | E(NOE )=6725.515 E(PLAN)=304.316 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 22473 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35986.470 E(kin)=6151.301 temperature=3048.228 | | Etotal =29835.169 grad(E)=294.060 E(BOND)=6246.882 E(ANGL)=12345.753 | | E(DIHE)=0.000 E(IMPR)=3050.681 E(VDW )=269.076 E(CDIH)=892.946 | | E(NOE )=6725.515 E(PLAN)=304.316 | ------------------------------------------------------------------------------- NBONDS: found 22575 intra-atom interactions NBONDS: found 22588 intra-atom interactions NBONDS: found 22602 intra-atom interactions NBONDS: found 22606 intra-atom interactions NBONDS: found 22504 intra-atom interactions NBONDS: found 22427 intra-atom interactions NBONDS: found 22432 intra-atom interactions NBONDS: found 22436 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=28708.338 E(kin)=6599.242 temperature=3270.202 | | Etotal =22109.095 grad(E)=201.690 E(BOND)=2592.912 E(ANGL)=6988.467 | | E(DIHE)=0.000 E(IMPR)=1727.294 E(VDW )=272.390 E(CDIH)=919.126 | | E(NOE )=9234.249 E(PLAN)=374.658 | ------------------------------------------------------------------------------- NBONDS: found 22508 intra-atom interactions NBONDS: found 22604 intra-atom interactions NBONDS: found 22609 intra-atom interactions NBONDS: found 22635 intra-atom interactions NBONDS: found 22742 intra-atom interactions NBONDS: found 22747 intra-atom interactions NBONDS: found 22659 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28007.163 E(kin)=6153.684 temperature=3049.409 | | Etotal =21853.478 grad(E)=192.505 E(BOND)=2644.817 E(ANGL)=6606.118 | | E(DIHE)=0.000 E(IMPR)=1494.951 E(VDW )=275.856 E(CDIH)=940.488 | | E(NOE )=9525.008 E(PLAN)=366.241 | ------------------------------------------------------------------------------- NBONDS: found 22555 intra-atom interactions NBONDS: found 22485 intra-atom interactions NBONDS: found 22340 intra-atom interactions NBONDS: found 22286 intra-atom interactions NBONDS: found 22338 intra-atom interactions NBONDS: found 22340 intra-atom interactions NBONDS: found 22385 intra-atom interactions NBONDS: found 22352 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27577.043 E(kin)=6065.901 temperature=3005.909 | | Etotal =21511.143 grad(E)=193.962 E(BOND)=2555.154 E(ANGL)=7041.030 | | E(DIHE)=0.000 E(IMPR)=1543.842 E(VDW )=264.902 E(CDIH)=958.358 | | E(NOE )=8778.419 E(PLAN)=369.438 | ------------------------------------------------------------------------------- NBONDS: found 22522 intra-atom interactions NBONDS: found 22595 intra-atom interactions NBONDS: found 22581 intra-atom interactions NBONDS: found 22583 intra-atom interactions NBONDS: found 22587 intra-atom interactions NBONDS: found 22477 intra-atom interactions NBONDS: found 22402 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27617.803 E(kin)=6092.703 temperature=3019.190 | | Etotal =21525.100 grad(E)=190.913 E(BOND)=2835.817 E(ANGL)=6575.274 | | E(DIHE)=0.000 E(IMPR)=1620.053 E(VDW )=264.593 E(CDIH)=1015.398 | | E(NOE )=8891.241 E(PLAN)=322.724 | ------------------------------------------------------------------------------- NBONDS: found 22336 intra-atom interactions NBONDS: found 22232 intra-atom interactions NBONDS: found 22161 intra-atom interactions NBONDS: found 22078 intra-atom interactions NBONDS: found 22004 intra-atom interactions NBONDS: found 21968 intra-atom interactions NBONDS: found 21838 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27450.131 E(kin)=5863.118 temperature=2905.421 | | Etotal =21587.013 grad(E)=197.689 E(BOND)=2753.348 E(ANGL)=6624.302 | | E(DIHE)=0.000 E(IMPR)=1362.190 E(VDW )=265.205 E(CDIH)=904.700 | | E(NOE )=9278.949 E(PLAN)=398.319 | ------------------------------------------------------------------------------- NBONDS: found 21818 intra-atom interactions NBONDS: found 21721 intra-atom interactions NBONDS: found 21696 intra-atom interactions NBONDS: found 21605 intra-atom interactions NBONDS: found 21400 intra-atom interactions NBONDS: found 21324 intra-atom interactions NBONDS: found 21196 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27727.111 E(kin)=5830.498 temperature=2889.256 | | Etotal =21896.613 grad(E)=199.781 E(BOND)=2588.248 E(ANGL)=6558.106 | | E(DIHE)=0.000 E(IMPR)=1657.442 E(VDW )=257.714 E(CDIH)=998.838 | | E(NOE )=9461.038 E(PLAN)=375.228 | ------------------------------------------------------------------------------- NBONDS: found 21026 intra-atom interactions NBONDS: found 20897 intra-atom interactions NBONDS: found 20719 intra-atom interactions NBONDS: found 20480 intra-atom interactions NBONDS: found 20449 intra-atom interactions NBONDS: found 20387 intra-atom interactions NBONDS: found 20396 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27597.487 E(kin)=5949.064 temperature=2948.011 | | Etotal =21648.424 grad(E)=204.720 E(BOND)=2586.032 E(ANGL)=6775.998 | | E(DIHE)=0.000 E(IMPR)=1618.092 E(VDW )=245.238 E(CDIH)=900.243 | | E(NOE )=9144.612 E(PLAN)=378.208 | ------------------------------------------------------------------------------- NBONDS: found 20428 intra-atom interactions NBONDS: found 20319 intra-atom interactions NBONDS: found 20337 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 16:19:36 created by user: COOR>ATOM 1 P GUA 1 13.124 3.955 8.029 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.913 3.265 8.771 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8345 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8514 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0467 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1070 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1273 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8713 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1403 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3482 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0712 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0843 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3381 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3226 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9057 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1430 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3056 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8945 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6008 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6744 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4466 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8712 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7140 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 15411 intra-atom interactions NBONDS: found 15460 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15786 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115178.577 grad(E)=360.458 E(BOND)=16973.248 E(VDW )=12715.673 | | E(CDIH)=4329.477 E(NOE )=80589.932 E(PLAN)=570.247 | ------------------------------------------------------------------------------- NBONDS: found 15802 intra-atom interactions NBONDS: found 15886 intra-atom interactions NBONDS: found 15883 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =62162.973 grad(E)=180.332 E(BOND)=5432.282 E(VDW )=9438.535 | | E(CDIH)=3189.041 E(NOE )=43719.833 E(PLAN)=383.282 | ------------------------------------------------------------------------------- NBONDS: found 15861 intra-atom interactions NBONDS: found 15849 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =43178.184 grad(E)=130.068 E(BOND)=2625.217 E(VDW )=7226.347 | | E(CDIH)=2835.486 E(NOE )=30226.400 E(PLAN)=264.735 | ------------------------------------------------------------------------------- NBONDS: found 15696 intra-atom interactions NBONDS: found 15678 intra-atom interactions NBONDS: found 15582 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31854.498 grad(E)=112.641 E(BOND)=1737.944 E(VDW )=5150.420 | | E(CDIH)=2108.665 E(NOE )=22569.772 E(PLAN)=287.696 | ------------------------------------------------------------------------------- NBONDS: found 15452 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =27182.102 grad(E)=71.735 E(BOND)=956.467 E(VDW )=4331.361 | | E(CDIH)=1841.198 E(NOE )=19765.675 E(PLAN)=287.401 | ------------------------------------------------------------------------------- NBONDS: found 15363 intra-atom interactions --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =23692.095 grad(E)=74.909 E(BOND)=780.293 E(VDW )=3374.285 | | E(CDIH)=2244.104 E(NOE )=17049.794 E(PLAN)=243.617 | ------------------------------------------------------------------------------- NBONDS: found 15253 intra-atom interactions NBONDS: found 15143 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =21189.258 grad(E)=49.235 E(BOND)=826.996 E(VDW )=2990.212 | | E(CDIH)=2073.730 E(NOE )=15063.691 E(PLAN)=234.629 | ------------------------------------------------------------------------------- NBONDS: found 14992 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18598.815 grad(E)=48.109 E(BOND)=602.015 E(VDW )=2589.473 | | E(CDIH)=1715.631 E(NOE )=13463.672 E(PLAN)=228.023 | ------------------------------------------------------------------------------- NBONDS: found 14895 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =16570.377 grad(E)=44.831 E(BOND)=540.774 E(VDW )=2233.698 | | E(CDIH)=1609.702 E(NOE )=11970.117 E(PLAN)=216.085 | ------------------------------------------------------------------------------- NBONDS: found 14764 intra-atom interactions NBONDS: found 14661 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =14905.062 grad(E)=44.925 E(BOND)=475.105 E(VDW )=1975.299 | | E(CDIH)=1393.703 E(NOE )=10879.839 E(PLAN)=181.116 | ------------------------------------------------------------------------------- NBONDS: found 14598 intra-atom interactions NBONDS: found 14554 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =13206.273 grad(E)=39.501 E(BOND)=354.093 E(VDW )=1626.715 | | E(CDIH)=1201.837 E(NOE )=9861.463 E(PLAN)=162.165 | ------------------------------------------------------------------------------- NBONDS: found 14480 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =12200.957 grad(E)=64.019 E(BOND)=344.594 E(VDW )=1163.350 | | E(CDIH)=1338.786 E(NOE )=9211.987 E(PLAN)=142.241 | ------------------------------------------------------------------------------- NBONDS: found 14236 intra-atom interactions NBONDS: found 14396 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =11369.419 grad(E)=19.784 E(BOND)=209.801 E(VDW )=999.355 | | E(CDIH)=1063.266 E(NOE )=8961.334 E(PLAN)=135.663 | ------------------------------------------------------------------------------- NBONDS: found 14411 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =10734.158 grad(E)=24.533 E(BOND)=236.427 E(VDW )=873.336 | | E(CDIH)=952.312 E(NOE )=8550.921 E(PLAN)=121.161 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =10097.671 grad(E)=23.616 E(BOND)=227.221 E(VDW )=790.907 | | E(CDIH)=803.613 E(NOE )=8175.276 E(PLAN)=100.655 | ------------------------------------------------------------------------------- NBONDS: found 14386 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =9915.103 grad(E)=19.234 E(BOND)=199.609 E(VDW )=767.615 | | E(CDIH)=767.611 E(NOE )=8087.338 E(PLAN)=92.930 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.738 grad(E)=19.439 E(BOND)=200.125 E(VDW )=767.354 | | E(CDIH)=767.099 E(NOE )=8086.336 E(PLAN)=92.825 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =9913.728 grad(E)=19.441 E(BOND)=200.129 E(VDW )=767.352 | | E(CDIH)=767.095 E(NOE )=8086.328 E(PLAN)=92.824 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 14353 intra-atom interactions NBONDS: found 14325 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =99351.321 grad(E)=332.498 E(BOND)=14395.385 E(ANGL)=68216.737 | | E(VDW )=2988.830 E(CDIH)=1569.430 E(NOE )=11987.185 E(PLAN)=193.754 | ------------------------------------------------------------------------------- NBONDS: found 14312 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66559.027 grad(E)=156.481 E(BOND)=4160.317 E(ANGL)=39632.848 | | E(VDW )=3815.035 E(CDIH)=2147.908 E(NOE )=16582.338 E(PLAN)=220.580 | ------------------------------------------------------------------------------- NBONDS: found 14286 intra-atom interactions NBONDS: found 14244 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =54174.870 grad(E)=121.387 E(BOND)=2972.595 E(ANGL)=27205.454 | | E(VDW )=4031.764 E(CDIH)=2420.171 E(NOE )=17296.795 E(PLAN)=248.092 | ------------------------------------------------------------------------------- NBONDS: found 14153 intra-atom interactions NBONDS: found 14111 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =48235.555 grad(E)=133.091 E(BOND)=2717.249 E(ANGL)=22537.661 | | E(VDW )=3732.981 E(CDIH)=2687.627 E(NOE )=16295.067 E(PLAN)=264.971 | ------------------------------------------------------------------------------- NBONDS: found 14081 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =43341.356 grad(E)=93.391 E(BOND)=2348.056 E(ANGL)=18911.336 | | E(VDW )=3330.598 E(CDIH)=2745.219 E(NOE )=15707.798 E(PLAN)=298.349 | ------------------------------------------------------------------------------- NBONDS: found 13995 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =40053.523 grad(E)=67.906 E(BOND)=1919.820 E(ANGL)=16972.369 | | E(VDW )=3288.187 E(CDIH)=2719.910 E(NOE )=14854.876 E(PLAN)=298.361 | ------------------------------------------------------------------------------- NBONDS: found 13865 intra-atom interactions NBONDS: found 13834 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37514.439 grad(E)=85.545 E(BOND)=1730.027 E(ANGL)=15516.566 | | E(VDW )=3137.781 E(CDIH)=2714.125 E(NOE )=14113.139 E(PLAN)=302.802 | ------------------------------------------------------------------------------- NBONDS: found 13750 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =35522.717 grad(E)=58.219 E(BOND)=1405.052 E(ANGL)=14462.794 | | E(VDW )=3075.168 E(CDIH)=2706.004 E(NOE )=13574.021 E(PLAN)=299.678 | ------------------------------------------------------------------------------- NBONDS: found 13690 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33761.538 grad(E)=51.820 E(BOND)=1303.869 E(ANGL)=13649.114 | | E(VDW )=3028.022 E(CDIH)=2684.031 E(NOE )=12813.740 E(PLAN)=282.762 | ------------------------------------------------------------------------------- NBONDS: found 13591 intra-atom interactions NBONDS: found 13528 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32320.545 grad(E)=51.216 E(BOND)=1261.486 E(ANGL)=13159.415 | | E(VDW )=2788.694 E(CDIH)=2645.985 E(NOE )=12182.253 E(PLAN)=282.711 | ------------------------------------------------------------------------------- NBONDS: found 13460 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =29952.503 grad(E)=65.307 E(BOND)=1291.613 E(ANGL)=11352.441 | | E(VDW )=2595.022 E(CDIH)=2597.687 E(NOE )=11830.308 E(PLAN)=285.431 | ------------------------------------------------------------------------------- NBONDS: found 13403 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28629.541 grad(E)=42.668 E(BOND)=1130.219 E(ANGL)=10740.378 | | E(VDW )=2417.549 E(CDIH)=2593.394 E(NOE )=11452.337 E(PLAN)=295.664 | ------------------------------------------------------------------------------- NBONDS: found 13289 intra-atom interactions NBONDS: found 13185 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =27408.601 grad(E)=50.348 E(BOND)=1088.750 E(ANGL)=10451.891 | | E(VDW )=2030.187 E(CDIH)=2612.192 E(NOE )=10904.914 E(PLAN)=320.667 | ------------------------------------------------------------------------------- NBONDS: found 13063 intra-atom interactions NBONDS: found 13022 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =24924.418 grad(E)=57.835 E(BOND)=1151.520 E(ANGL)=8486.640 | | E(VDW )=1812.552 E(CDIH)=2636.311 E(NOE )=10492.535 E(PLAN)=344.861 | ------------------------------------------------------------------------------- NBONDS: found 12980 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =23394.173 grad(E)=44.975 E(BOND)=1027.319 E(ANGL)=7861.903 | | E(VDW )=1587.835 E(CDIH)=2598.865 E(NOE )=9973.767 E(PLAN)=344.484 | ------------------------------------------------------------------------------- NBONDS: found 12930 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =22208.328 grad(E)=38.422 E(BOND)=899.158 E(ANGL)=7636.818 | | E(VDW )=1360.677 E(CDIH)=2601.859 E(NOE )=9380.264 E(PLAN)=329.551 | ------------------------------------------------------------------------------- NBONDS: found 12809 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =21214.294 grad(E)=40.029 E(BOND)=850.934 E(ANGL)=7221.245 | | E(VDW )=1361.298 E(CDIH)=2599.546 E(NOE )=8872.635 E(PLAN)=308.637 | ------------------------------------------------------------------------------- NBONDS: found 12690 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =20179.493 grad(E)=39.395 E(BOND)=799.682 E(ANGL)=6716.056 | | E(VDW )=1350.253 E(CDIH)=2594.093 E(NOE )=8411.825 E(PLAN)=307.584 | ------------------------------------------------------------------------------- NBONDS: found 12600 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =19415.905 grad(E)=34.130 E(BOND)=803.010 E(ANGL)=6289.620 | | E(VDW )=1311.163 E(CDIH)=2592.075 E(NOE )=8090.507 E(PLAN)=329.530 | ------------------------------------------------------------------------------- NBONDS: found 12558 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =18848.695 grad(E)=25.855 E(BOND)=778.024 E(ANGL)=5852.276 | | E(VDW )=1323.195 E(CDIH)=2628.782 E(NOE )=7909.091 E(PLAN)=357.327 | ------------------------------------------------------------------------------- NBONDS: found 12497 intra-atom interactions NBONDS: found 12409 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =18404.743 grad(E)=22.582 E(BOND)=761.449 E(ANGL)=5422.998 | | E(VDW )=1324.951 E(CDIH)=2687.563 E(NOE )=7834.399 E(PLAN)=373.382 | ------------------------------------------------------------------------------- NBONDS: found 12356 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =17975.258 grad(E)=29.115 E(BOND)=748.360 E(ANGL)=5075.215 | | E(VDW )=1295.958 E(CDIH)=2695.258 E(NOE )=7783.778 E(PLAN)=376.690 | ------------------------------------------------------------------------------- NBONDS: found 12285 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =17420.647 grad(E)=29.995 E(BOND)=724.219 E(ANGL)=4821.357 | | E(VDW )=1202.957 E(CDIH)=2642.327 E(NOE )=7662.843 E(PLAN)=366.944 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =17012.280 grad(E)=25.595 E(BOND)=701.911 E(ANGL)=4670.286 | | E(VDW )=1154.187 E(CDIH)=2584.385 E(NOE )=7548.582 E(PLAN)=352.929 | ------------------------------------------------------------------------------- NBONDS: found 12212 intra-atom interactions NBONDS: found 12125 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =16670.751 grad(E)=23.963 E(BOND)=693.176 E(ANGL)=4529.010 | | E(VDW )=1131.754 E(CDIH)=2576.586 E(NOE )=7404.596 E(PLAN)=335.629 | ------------------------------------------------------------------------------- NBONDS: found 12072 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =16388.812 grad(E)=20.714 E(BOND)=692.919 E(ANGL)=4464.991 | | E(VDW )=1120.533 E(CDIH)=2583.230 E(NOE )=7210.632 E(PLAN)=316.506 | ------------------------------------------------------------------------------- NBONDS: found 12016 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =16140.778 grad(E)=24.328 E(BOND)=684.053 E(ANGL)=4389.008 | | E(VDW )=1110.682 E(CDIH)=2554.178 E(NOE )=7104.137 E(PLAN)=298.721 | ------------------------------------------------------------------------------- NBONDS: found 11980 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =15876.898 grad(E)=22.190 E(BOND)=662.456 E(ANGL)=4304.626 | | E(VDW )=1097.439 E(CDIH)=2532.752 E(NOE )=6986.325 E(PLAN)=293.301 | ------------------------------------------------------------------------------- NBONDS: found 11947 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =15619.280 grad(E)=19.900 E(BOND)=637.559 E(ANGL)=4279.166 | | E(VDW )=1078.749 E(CDIH)=2497.987 E(NOE )=6832.003 E(PLAN)=293.816 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =15408.475 grad(E)=18.093 E(BOND)=635.279 E(ANGL)=4268.800 | | E(VDW )=1060.966 E(CDIH)=2474.010 E(NOE )=6674.511 E(PLAN)=294.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.158400140E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : -0.08740 0.10192 0.17449 ang. mom. [amu A/ps] :-163037.56023 -18647.76195 -86420.42238 kin. ener. [Kcal/mol] : 3.92149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11906 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24947.689 E(kin)=6320.695 temperature=3132.170 | | Etotal =18626.994 grad(E)=81.420 E(BOND)=63.528 E(ANGL)=426.880 | | E(DIHE)=0.000 E(IMPR)=7632.190 E(VDW )=1060.966 E(CDIH)=2474.010 | | E(NOE )=6674.511 E(PLAN)=294.908 | ------------------------------------------------------------------------------- NBONDS: found 11918 intra-atom interactions NBONDS: found 11918 intra-atom interactions NBONDS: found 11847 intra-atom interactions NBONDS: found 11795 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11418 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23367.046 E(kin)=6667.699 temperature=3304.125 | | Etotal =16699.347 grad(E)=68.073 E(BOND)=2642.517 E(ANGL)=4679.708 | | E(DIHE)=0.000 E(IMPR)=3598.923 E(VDW )=364.644 E(CDIH)=1356.112 | | E(NOE )=3796.155 E(PLAN)=261.288 | ------------------------------------------------------------------------------- NBONDS: found 11370 intra-atom interactions NBONDS: found 11344 intra-atom interactions NBONDS: found 11285 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11097 intra-atom interactions NBONDS: found 11013 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10907 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21347.609 E(kin)=6516.698 temperature=3229.297 | | Etotal =14830.911 grad(E)=67.406 E(BOND)=2392.987 E(ANGL)=4396.962 | | E(DIHE)=0.000 E(IMPR)=2832.311 E(VDW )=378.054 E(CDIH)=1398.807 | | E(NOE )=3281.753 E(PLAN)=150.036 | ------------------------------------------------------------------------------- NBONDS: found 10906 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10862 intra-atom interactions NBONDS: found 10866 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10818 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10778 intra-atom interactions NBONDS: found 10788 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10794 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19365.847 E(kin)=6746.981 temperature=3343.412 | | Etotal =12618.866 grad(E)=62.918 E(BOND)=2078.674 E(ANGL)=3776.641 | | E(DIHE)=0.000 E(IMPR)=2524.235 E(VDW )=247.058 E(CDIH)=699.013 | | E(NOE )=3110.699 E(PLAN)=182.546 | ------------------------------------------------------------------------------- NBONDS: found 10825 intra-atom interactions NBONDS: found 10880 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10936 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10915 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 10940 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18237.490 E(kin)=6502.851 temperature=3222.436 | | Etotal =11734.639 grad(E)=66.133 E(BOND)=2126.582 E(ANGL)=3251.650 | | E(DIHE)=0.000 E(IMPR)=2114.217 E(VDW )=427.483 E(CDIH)=453.191 | | E(NOE )=3206.615 E(PLAN)=154.900 | ------------------------------------------------------------------------------- NBONDS: found 10929 intra-atom interactions NBONDS: found 10929 intra-atom interactions NBONDS: found 10906 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10883 intra-atom interactions NBONDS: found 10827 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10854 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10847 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17459.197 E(kin)=6080.385 temperature=3013.086 | | Etotal =11378.812 grad(E)=64.745 E(BOND)=2231.252 E(ANGL)=3255.327 | | E(DIHE)=0.000 E(IMPR)=2125.421 E(VDW )=305.715 E(CDIH)=365.306 | | E(NOE )=2954.517 E(PLAN)=141.273 | ------------------------------------------------------------------------------- NBONDS: found 10811 intra-atom interactions NBONDS: found 10768 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10728 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10718 intra-atom interactions NBONDS: found 10703 intra-atom interactions NBONDS: found 10721 intra-atom interactions NBONDS: found 10758 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16876.554 E(kin)=6152.548 temperature=3048.846 | | Etotal =10724.005 grad(E)=63.977 E(BOND)=2118.491 E(ANGL)=3040.998 | | E(DIHE)=0.000 E(IMPR)=2072.208 E(VDW )=194.358 E(CDIH)=375.495 | | E(NOE )=2752.222 E(PLAN)=170.233 | ------------------------------------------------------------------------------- NBONDS: found 10766 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10747 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10810 intra-atom interactions NBONDS: found 10801 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10909 intra-atom interactions NBONDS: found 10917 intra-atom interactions NBONDS: found 10888 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16343.086 E(kin)=6121.914 temperature=3033.666 | | Etotal =10221.171 grad(E)=62.590 E(BOND)=2008.056 E(ANGL)=3069.078 | | E(DIHE)=0.000 E(IMPR)=1746.561 E(VDW )=269.710 E(CDIH)=276.784 | | E(NOE )=2589.002 E(PLAN)=261.979 | ------------------------------------------------------------------------------- NBONDS: found 10849 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10785 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10741 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10743 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23048.300 E(kin)=6155.678 temperature=3050.397 | | Etotal =16892.622 grad(E)=117.744 E(BOND)=4073.599 E(ANGL)=6015.455 | | E(DIHE)=0.000 E(IMPR)=3535.721 E(VDW )=236.470 E(CDIH)=384.645 | | E(NOE )=2412.642 E(PLAN)=234.090 | ------------------------------------------------------------------------------- NBONDS: found 10790 intra-atom interactions NBONDS: found 10804 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10735 intra-atom interactions NBONDS: found 10746 intra-atom interactions NBONDS: found 10677 intra-atom interactions NBONDS: found 10688 intra-atom interactions NBONDS: found 10686 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18935.542 E(kin)=6512.956 temperature=3227.443 | | Etotal =12422.586 grad(E)=99.790 E(BOND)=2237.751 E(ANGL)=3722.616 | | E(DIHE)=0.000 E(IMPR)=2803.100 E(VDW )=240.507 E(CDIH)=447.111 | | E(NOE )=2844.803 E(PLAN)=126.698 | ------------------------------------------------------------------------------- NBONDS: found 10635 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10250 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18045.397 E(kin)=6246.844 temperature=3095.573 | | Etotal =11798.553 grad(E)=85.835 E(BOND)=2026.632 E(ANGL)=3666.490 | | E(DIHE)=0.000 E(IMPR)=2718.268 E(VDW )=291.118 E(CDIH)=393.396 | | E(NOE )=2523.793 E(PLAN)=178.858 | ------------------------------------------------------------------------------- NBONDS: found 10218 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10202 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17767.385 E(kin)=6270.623 temperature=3107.357 | | Etotal =11496.761 grad(E)=83.286 E(BOND)=2173.354 E(ANGL)=3535.683 | | E(DIHE)=0.000 E(IMPR)=2404.200 E(VDW )=318.136 E(CDIH)=422.183 | | E(NOE )=2492.846 E(PLAN)=150.359 | ------------------------------------------------------------------------------- NBONDS: found 10204 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10174 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10043 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17541.735 E(kin)=6127.944 temperature=3036.654 | | Etotal =11413.791 grad(E)=82.800 E(BOND)=2199.835 E(ANGL)=3317.689 | | E(DIHE)=0.000 E(IMPR)=2442.025 E(VDW )=159.340 E(CDIH)=412.234 | | E(NOE )=2700.311 E(PLAN)=182.358 | ------------------------------------------------------------------------------- NBONDS: found 10017 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10169 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17427.649 E(kin)=5963.181 temperature=2955.007 | | Etotal =11464.468 grad(E)=85.642 E(BOND)=1978.995 E(ANGL)=3542.561 | | E(DIHE)=0.000 E(IMPR)=2520.851 E(VDW )=179.955 E(CDIH)=357.119 | | E(NOE )=2743.861 E(PLAN)=141.126 | ------------------------------------------------------------------------------- NBONDS: found 10214 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10278 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17372.628 E(kin)=6217.787 temperature=3081.174 | | Etotal =11154.842 grad(E)=82.253 E(BOND)=1827.881 E(ANGL)=3497.602 | | E(DIHE)=0.000 E(IMPR)=2629.208 E(VDW )=195.531 E(CDIH)=409.082 | | E(NOE )=2435.288 E(PLAN)=160.250 | ------------------------------------------------------------------------------- NBONDS: found 10325 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10301 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10276 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17381.856 E(kin)=5935.699 temperature=2941.388 | | Etotal =11446.156 grad(E)=83.378 E(BOND)=2148.937 E(ANGL)=3255.291 | | E(DIHE)=0.000 E(IMPR)=2671.192 E(VDW )=173.953 E(CDIH)=437.028 | | E(NOE )=2593.488 E(PLAN)=166.265 | ------------------------------------------------------------------------------- NBONDS: found 10310 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10284 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10284 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20179.436 E(kin)=6015.645 temperature=2981.005 | | Etotal =14163.792 grad(E)=96.561 E(BOND)=1936.097 E(ANGL)=3608.414 | | E(DIHE)=0.000 E(IMPR)=5069.369 E(VDW )=268.823 E(CDIH)=396.924 | | E(NOE )=2706.871 E(PLAN)=177.294 | ------------------------------------------------------------------------------- NBONDS: found 10334 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10542 intra-atom interactions NBONDS: found 10554 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10729 intra-atom interactions NBONDS: found 10811 intra-atom interactions NBONDS: found 10890 intra-atom interactions NBONDS: found 10941 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18169.412 E(kin)=6572.548 temperature=3256.973 | | Etotal =11596.864 grad(E)=88.518 E(BOND)=1988.803 E(ANGL)=3551.103 | | E(DIHE)=0.000 E(IMPR)=2612.605 E(VDW )=331.531 E(CDIH)=368.997 | | E(NOE )=2548.214 E(PLAN)=195.612 | ------------------------------------------------------------------------------- NBONDS: found 10975 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 11043 intra-atom interactions NBONDS: found 11084 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11183 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11223 intra-atom interactions NBONDS: found 11282 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11367 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16901.783 E(kin)=6886.113 temperature=3412.358 | | Etotal =10015.670 grad(E)=90.678 E(BOND)=2003.859 E(ANGL)=3441.221 | | E(DIHE)=0.000 E(IMPR)=869.377 E(VDW )=358.108 E(CDIH)=351.088 | | E(NOE )=2834.703 E(PLAN)=157.314 | ------------------------------------------------------------------------------- NBONDS: found 11379 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11445 intra-atom interactions NBONDS: found 11479 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11524 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15501.657 E(kin)=6144.405 temperature=3044.811 | | Etotal =9357.252 grad(E)=91.597 E(BOND)=2077.482 E(ANGL)=3052.532 | | E(DIHE)=0.000 E(IMPR)=856.210 E(VDW )=369.904 E(CDIH)=500.264 | | E(NOE )=2348.071 E(PLAN)=152.789 | ------------------------------------------------------------------------------- NBONDS: found 11478 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11554 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11752 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15149.611 E(kin)=6088.815 temperature=3017.264 | | Etotal =9060.796 grad(E)=88.704 E(BOND)=1937.300 E(ANGL)=2995.937 | | E(DIHE)=0.000 E(IMPR)=973.185 E(VDW )=377.875 E(CDIH)=569.335 | | E(NOE )=2103.783 E(PLAN)=103.381 | ------------------------------------------------------------------------------- NBONDS: found 11750 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11765 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11950 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15070.866 E(kin)=5967.133 temperature=2956.965 | | Etotal =9103.733 grad(E)=90.592 E(BOND)=1932.567 E(ANGL)=2843.526 | | E(DIHE)=0.000 E(IMPR)=854.718 E(VDW )=403.838 E(CDIH)=545.388 | | E(NOE )=2419.563 E(PLAN)=104.132 | ------------------------------------------------------------------------------- NBONDS: found 11982 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12049 intra-atom interactions NBONDS: found 12159 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12349 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15056.930 E(kin)=6272.281 temperature=3108.178 | | Etotal =8784.649 grad(E)=89.647 E(BOND)=1883.175 E(ANGL)=2685.086 | | E(DIHE)=0.000 E(IMPR)=801.168 E(VDW )=429.657 E(CDIH)=519.705 | | E(NOE )=2313.739 E(PLAN)=152.119 | ------------------------------------------------------------------------------- NBONDS: found 12373 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12450 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12561 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12695 intra-atom interactions NBONDS: found 12713 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15443.743 E(kin)=6410.218 temperature=3176.532 | | Etotal =9033.525 grad(E)=90.908 E(BOND)=1993.661 E(ANGL)=3020.823 | | E(DIHE)=0.000 E(IMPR)=757.940 E(VDW )=456.673 E(CDIH)=559.635 | | E(NOE )=2137.810 E(PLAN)=106.983 | ------------------------------------------------------------------------------- NBONDS: found 12709 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12828 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12856 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11557 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20603.695 E(kin)=6294.827 temperature=3119.351 | | Etotal =14308.868 grad(E)=175.221 E(BOND)=4125.920 E(ANGL)=5701.670 | | E(DIHE)=0.000 E(IMPR)=1571.493 E(VDW )=86.917 E(CDIH)=583.670 | | E(NOE )=2086.066 E(PLAN)=153.132 | ------------------------------------------------------------------------------- NBONDS: found 11655 intra-atom interactions NBONDS: found 11674 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11693 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11689 intra-atom interactions NBONDS: found 11762 intra-atom interactions NBONDS: found 11825 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16687.860 E(kin)=6327.000 temperature=3135.294 | | Etotal =10360.860 grad(E)=137.976 E(BOND)=2579.922 E(ANGL)=3409.374 | | E(DIHE)=0.000 E(IMPR)=884.053 E(VDW )=93.817 E(CDIH)=642.101 | | E(NOE )=2649.276 E(PLAN)=102.318 | ------------------------------------------------------------------------------- NBONDS: found 11792 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11941 intra-atom interactions NBONDS: found 11973 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16102.918 E(kin)=6096.859 temperature=3021.250 | | Etotal =10006.059 grad(E)=130.199 E(BOND)=2115.107 E(ANGL)=3656.257 | | E(DIHE)=0.000 E(IMPR)=1021.370 E(VDW )=93.900 E(CDIH)=590.928 | | E(NOE )=2404.520 E(PLAN)=123.976 | ------------------------------------------------------------------------------- NBONDS: found 11911 intra-atom interactions NBONDS: found 11978 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12071 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12232 intra-atom interactions NBONDS: found 12189 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16041.408 E(kin)=6266.383 temperature=3105.256 | | Etotal =9775.026 grad(E)=127.761 E(BOND)=2133.926 E(ANGL)=3239.834 | | E(DIHE)=0.000 E(IMPR)=1019.146 E(VDW )=95.995 E(CDIH)=644.844 | | E(NOE )=2527.347 E(PLAN)=113.934 | ------------------------------------------------------------------------------- NBONDS: found 12250 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12215 intra-atom interactions NBONDS: found 12188 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12256 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15938.381 E(kin)=6055.120 temperature=3000.566 | | Etotal =9883.261 grad(E)=132.550 E(BOND)=2285.879 E(ANGL)=3306.173 | | E(DIHE)=0.000 E(IMPR)=991.623 E(VDW )=91.729 E(CDIH)=544.042 | | E(NOE )=2546.177 E(PLAN)=117.639 | ------------------------------------------------------------------------------- NBONDS: found 12217 intra-atom interactions NBONDS: found 12225 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12101 intra-atom interactions NBONDS: found 12119 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15823.504 E(kin)=5703.147 temperature=2826.149 | | Etotal =10120.356 grad(E)=133.352 E(BOND)=2277.252 E(ANGL)=3427.753 | | E(DIHE)=0.000 E(IMPR)=1255.347 E(VDW )=82.883 E(CDIH)=543.474 | | E(NOE )=2396.448 E(PLAN)=137.199 | ------------------------------------------------------------------------------- NBONDS: found 12067 intra-atom interactions NBONDS: found 12117 intra-atom interactions NBONDS: found 12128 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12157 intra-atom interactions NBONDS: found 12226 intra-atom interactions NBONDS: found 12341 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15994.094 E(kin)=6283.164 temperature=3113.571 | | Etotal =9710.930 grad(E)=126.896 E(BOND)=2116.685 E(ANGL)=3335.076 | | E(DIHE)=0.000 E(IMPR)=890.179 E(VDW )=85.723 E(CDIH)=648.144 | | E(NOE )=2498.982 E(PLAN)=136.141 | ------------------------------------------------------------------------------- NBONDS: found 12376 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12470 intra-atom interactions NBONDS: found 12493 intra-atom interactions NBONDS: found 12548 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16044.086 E(kin)=6113.697 temperature=3029.594 | | Etotal =9930.389 grad(E)=130.485 E(BOND)=2097.005 E(ANGL)=3572.176 | | E(DIHE)=0.000 E(IMPR)=1045.866 E(VDW )=87.212 E(CDIH)=578.711 | | E(NOE )=2439.451 E(PLAN)=109.968 | ------------------------------------------------------------------------------- NBONDS: found 12531 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12485 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12599 intra-atom interactions NBONDS: found 12626 intra-atom interactions NBONDS: found 12563 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15986.675 E(kin)=5945.647 temperature=2946.318 | | Etotal =10041.028 grad(E)=134.224 E(BOND)=2144.230 E(ANGL)=3520.176 | | E(DIHE)=0.000 E(IMPR)=947.984 E(VDW )=87.745 E(CDIH)=523.509 | | E(NOE )=2665.710 E(PLAN)=151.675 | ------------------------------------------------------------------------------- NBONDS: found 12554 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12486 intra-atom interactions NBONDS: found 12424 intra-atom interactions NBONDS: found 12456 intra-atom interactions NBONDS: found 12509 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15941.197 E(kin)=6136.025 temperature=3040.658 | | Etotal =9805.172 grad(E)=131.191 E(BOND)=2190.085 E(ANGL)=3377.585 | | E(DIHE)=0.000 E(IMPR)=943.984 E(VDW )=87.793 E(CDIH)=512.085 | | E(NOE )=2538.734 E(PLAN)=154.908 | ------------------------------------------------------------------------------- NBONDS: found 12589 intra-atom interactions NBONDS: found 12585 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12471 intra-atom interactions NBONDS: found 12437 intra-atom interactions NBONDS: found 12411 intra-atom interactions NBONDS: found 12425 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15863.729 E(kin)=6187.449 temperature=3066.141 | | Etotal =9676.279 grad(E)=137.459 E(BOND)=1908.936 E(ANGL)=3406.219 | | E(DIHE)=0.000 E(IMPR)=1142.487 E(VDW )=88.131 E(CDIH)=546.932 | | E(NOE )=2453.715 E(PLAN)=129.860 | ------------------------------------------------------------------------------- NBONDS: found 12424 intra-atom interactions NBONDS: found 12417 intra-atom interactions NBONDS: found 12370 intra-atom interactions NBONDS: found 12339 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12164 intra-atom interactions NBONDS: found 12141 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15891.620 E(kin)=6146.554 temperature=3045.876 | | Etotal =9745.066 grad(E)=130.308 E(BOND)=2057.511 E(ANGL)=3368.478 | | E(DIHE)=0.000 E(IMPR)=994.968 E(VDW )=84.281 E(CDIH)=572.723 | | E(NOE )=2497.036 E(PLAN)=170.070 | ------------------------------------------------------------------------------- NBONDS: found 12112 intra-atom interactions NBONDS: found 12083 intra-atom interactions NBONDS: found 12030 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11890 intra-atom interactions NBONDS: found 11900 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15848.978 E(kin)=6113.186 temperature=3029.340 | | Etotal =9735.792 grad(E)=129.685 E(BOND)=2104.640 E(ANGL)=3387.076 | | E(DIHE)=0.000 E(IMPR)=895.388 E(VDW )=84.100 E(CDIH)=571.791 | | E(NOE )=2589.286 E(PLAN)=103.511 | ------------------------------------------------------------------------------- NBONDS: found 11907 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11916 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11883 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15894.780 E(kin)=6259.272 temperature=3101.732 | | Etotal =9635.508 grad(E)=123.963 E(BOND)=2137.209 E(ANGL)=3282.238 | | E(DIHE)=0.000 E(IMPR)=1076.629 E(VDW )=82.358 E(CDIH)=481.479 | | E(NOE )=2441.192 E(PLAN)=134.404 | ------------------------------------------------------------------------------- NBONDS: found 11861 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11829 intra-atom interactions NBONDS: found 11917 intra-atom interactions NBONDS: found 11920 intra-atom interactions NBONDS: found 11895 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=15913.321 E(kin)=6108.807 temperature=3027.170 | | Etotal =9804.514 grad(E)=131.062 E(BOND)=2238.716 E(ANGL)=3316.657 | | E(DIHE)=0.000 E(IMPR)=901.769 E(VDW )=79.797 E(CDIH)=541.560 | | E(NOE )=2584.500 E(PLAN)=141.514 | ------------------------------------------------------------------------------- NBONDS: found 11849 intra-atom interactions NBONDS: found 11765 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11684 intra-atom interactions NBONDS: found 11697 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11584 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=16062.409 E(kin)=5908.260 temperature=2927.791 | | Etotal =10154.149 grad(E)=133.375 E(BOND)=2106.941 E(ANGL)=3557.908 | | E(DIHE)=0.000 E(IMPR)=1165.436 E(VDW )=79.678 E(CDIH)=534.135 | | E(NOE )=2589.023 E(PLAN)=121.028 | ------------------------------------------------------------------------------- NBONDS: found 11538 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11586 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11569 intra-atom interactions NBONDS: found 11562 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=16044.336 E(kin)=5870.154 temperature=2908.908 | | Etotal =10174.183 grad(E)=136.539 E(BOND)=2249.846 E(ANGL)=3629.787 | | E(DIHE)=0.000 E(IMPR)=962.157 E(VDW )=78.418 E(CDIH)=565.189 | | E(NOE )=2555.404 E(PLAN)=133.382 | ------------------------------------------------------------------------------- NBONDS: found 11618 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11707 intra-atom interactions NBONDS: found 11654 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=15893.903 E(kin)=6110.255 temperature=3027.888 | | Etotal =9783.648 grad(E)=131.744 E(BOND)=2005.594 E(ANGL)=3597.302 | | E(DIHE)=0.000 E(IMPR)=882.085 E(VDW )=76.330 E(CDIH)=521.409 | | E(NOE )=2573.441 E(PLAN)=127.487 | ------------------------------------------------------------------------------- NBONDS: found 11603 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11617 intra-atom interactions NBONDS: found 11605 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=15924.943 E(kin)=6302.087 temperature=3122.949 | | Etotal =9622.856 grad(E)=130.969 E(BOND)=2123.701 E(ANGL)=3439.481 | | E(DIHE)=0.000 E(IMPR)=813.903 E(VDW )=75.611 E(CDIH)=629.672 | | E(NOE )=2424.510 E(PLAN)=115.978 | ------------------------------------------------------------------------------- NBONDS: found 11558 intra-atom interactions NBONDS: found 11574 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11570 intra-atom interactions NBONDS: found 11597 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11620 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=15855.880 E(kin)=6103.364 temperature=3024.473 | | Etotal =9752.516 grad(E)=130.687 E(BOND)=2194.524 E(ANGL)=3302.172 | | E(DIHE)=0.000 E(IMPR)=956.511 E(VDW )=73.978 E(CDIH)=572.757 | | E(NOE )=2471.301 E(PLAN)=181.273 | ------------------------------------------------------------------------------- NBONDS: found 11662 intra-atom interactions NBONDS: found 11680 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11666 intra-atom interactions NBONDS: found 11647 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=15983.948 E(kin)=6097.356 temperature=3021.496 | | Etotal =9886.592 grad(E)=133.205 E(BOND)=2172.228 E(ANGL)=3571.758 | | E(DIHE)=0.000 E(IMPR)=903.253 E(VDW )=72.967 E(CDIH)=573.989 | | E(NOE )=2466.542 E(PLAN)=125.856 | ------------------------------------------------------------------------------- NBONDS: found 11663 intra-atom interactions NBONDS: found 11666 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11606 intra-atom interactions NBONDS: found 11578 intra-atom interactions NBONDS: found 11516 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=15858.026 E(kin)=5719.217 temperature=2834.112 | | Etotal =10138.810 grad(E)=137.924 E(BOND)=2289.262 E(ANGL)=3541.309 | | E(DIHE)=0.000 E(IMPR)=1008.773 E(VDW )=70.510 E(CDIH)=553.095 | | E(NOE )=2554.025 E(PLAN)=121.835 | ------------------------------------------------------------------------------- NBONDS: found 11478 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11361 intra-atom interactions NBONDS: found 11261 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=15908.058 E(kin)=6098.669 temperature=3022.147 | | Etotal =9809.388 grad(E)=134.005 E(BOND)=2127.038 E(ANGL)=3536.716 | | E(DIHE)=0.000 E(IMPR)=1032.320 E(VDW )=70.947 E(CDIH)=548.667 | | E(NOE )=2392.572 E(PLAN)=101.128 | ------------------------------------------------------------------------------- NBONDS: found 11217 intra-atom interactions NBONDS: found 11138 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11108 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=15842.902 E(kin)=6232.961 temperature=3088.694 | | Etotal =9609.941 grad(E)=129.796 E(BOND)=2162.157 E(ANGL)=3312.792 | | E(DIHE)=0.000 E(IMPR)=930.250 E(VDW )=67.582 E(CDIH)=545.770 | | E(NOE )=2497.144 E(PLAN)=94.245 | ------------------------------------------------------------------------------- NBONDS: found 11029 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11038 intra-atom interactions NBONDS: found 11012 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10920 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=15847.031 E(kin)=6021.847 temperature=2984.078 | | Etotal =9825.184 grad(E)=135.773 E(BOND)=2066.317 E(ANGL)=3497.748 | | E(DIHE)=0.000 E(IMPR)=983.059 E(VDW )=66.779 E(CDIH)=614.111 | | E(NOE )=2474.726 E(PLAN)=122.444 | ------------------------------------------------------------------------------- NBONDS: found 10944 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10880 intra-atom interactions NBONDS: found 10864 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10829 intra-atom interactions NBONDS: found 10862 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=15772.798 E(kin)=5968.900 temperature=2957.841 | | Etotal =9803.898 grad(E)=134.019 E(BOND)=2092.364 E(ANGL)=3473.772 | | E(DIHE)=0.000 E(IMPR)=894.435 E(VDW )=67.956 E(CDIH)=561.956 | | E(NOE )=2577.805 E(PLAN)=135.609 | ------------------------------------------------------------------------------- NBONDS: found 10830 intra-atom interactions NBONDS: found 10827 intra-atom interactions NBONDS: found 10805 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10821 intra-atom interactions NBONDS: found 10843 intra-atom interactions NBONDS: found 10869 intra-atom interactions NBONDS: found 10867 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=15862.660 E(kin)=5960.770 temperature=2953.812 | | Etotal =9901.890 grad(E)=138.261 E(BOND)=2159.619 E(ANGL)=3504.851 | | E(DIHE)=0.000 E(IMPR)=899.928 E(VDW )=67.590 E(CDIH)=540.439 | | E(NOE )=2606.876 E(PLAN)=122.586 | ------------------------------------------------------------------------------- NBONDS: found 10858 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10719 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10680 intra-atom interactions NBONDS: found 10645 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=15771.597 E(kin)=6106.331 temperature=3025.943 | | Etotal =9665.267 grad(E)=131.832 E(BOND)=2184.123 E(ANGL)=3483.219 | | E(DIHE)=0.000 E(IMPR)=789.374 E(VDW )=63.216 E(CDIH)=598.647 | | E(NOE )=2428.703 E(PLAN)=117.986 | ------------------------------------------------------------------------------- NBONDS: found 10592 intra-atom interactions NBONDS: found 10573 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10410 intra-atom interactions NBONDS: found 10374 intra-atom interactions NBONDS: found 10321 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=15964.299 E(kin)=6043.018 temperature=2994.569 | | Etotal =9921.281 grad(E)=136.217 E(BOND)=2284.452 E(ANGL)=3500.027 | | E(DIHE)=0.000 E(IMPR)=871.765 E(VDW )=60.348 E(CDIH)=558.358 | | E(NOE )=2528.710 E(PLAN)=117.620 | ------------------------------------------------------------------------------- NBONDS: found 10303 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10154 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=15958.285 E(kin)=6055.356 temperature=3000.683 | | Etotal =9902.929 grad(E)=129.835 E(BOND)=2153.373 E(ANGL)=3546.666 | | E(DIHE)=0.000 E(IMPR)=988.009 E(VDW )=57.664 E(CDIH)=549.110 | | E(NOE )=2476.733 E(PLAN)=131.374 | ------------------------------------------------------------------------------- NBONDS: found 10126 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10006 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=15982.295 E(kin)=6242.827 temperature=3093.583 | | Etotal =9739.468 grad(E)=133.025 E(BOND)=2203.141 E(ANGL)=3455.835 | | E(DIHE)=0.000 E(IMPR)=839.592 E(VDW )=53.924 E(CDIH)=503.074 | | E(NOE )=2572.281 E(PLAN)=111.621 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9987 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25730.145 E(kin)=6242.827 temperature=3093.583 | | Etotal =19487.318 grad(E)=328.425 E(BOND)=5507.851 E(ANGL)=8639.587 | | E(DIHE)=0.000 E(IMPR)=2098.980 E(VDW )=53.924 E(CDIH)=503.074 | | E(NOE )=2572.281 E(PLAN)=111.621 | ------------------------------------------------------------------------------- NBONDS: found 10052 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 10084 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18744.394 E(kin)=6614.047 temperature=3277.538 | | Etotal =12130.347 grad(E)=223.036 E(BOND)=2544.108 E(ANGL)=4544.216 | | E(DIHE)=0.000 E(IMPR)=1104.430 E(VDW )=51.262 E(CDIH)=585.069 | | E(NOE )=3156.366 E(PLAN)=144.896 | ------------------------------------------------------------------------------- NBONDS: found 10070 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10157 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17995.096 E(kin)=5970.994 temperature=2958.878 | | Etotal =12024.102 grad(E)=221.747 E(BOND)=2520.977 E(ANGL)=4109.864 | | E(DIHE)=0.000 E(IMPR)=1049.633 E(VDW )=51.413 E(CDIH)=581.699 | | E(NOE )=3555.325 E(PLAN)=155.190 | ------------------------------------------------------------------------------- NBONDS: found 10149 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10176 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10283 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17761.790 E(kin)=6066.128 temperature=3006.021 | | Etotal =11695.662 grad(E)=216.426 E(BOND)=2342.948 E(ANGL)=4257.659 | | E(DIHE)=0.000 E(IMPR)=1154.946 E(VDW )=55.786 E(CDIH)=599.087 | | E(NOE )=3154.288 E(PLAN)=130.948 | ------------------------------------------------------------------------------- NBONDS: found 10245 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10336 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17754.383 E(kin)=6163.659 temperature=3054.352 | | Etotal =11590.724 grad(E)=209.170 E(BOND)=2144.670 E(ANGL)=4038.448 | | E(DIHE)=0.000 E(IMPR)=1140.037 E(VDW )=56.518 E(CDIH)=624.299 | | E(NOE )=3454.899 E(PLAN)=131.853 | ------------------------------------------------------------------------------- NBONDS: found 10255 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10477 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17635.196 E(kin)=6095.116 temperature=3020.386 | | Etotal =11540.080 grad(E)=206.882 E(BOND)=2447.149 E(ANGL)=3968.821 | | E(DIHE)=0.000 E(IMPR)=998.886 E(VDW )=56.275 E(CDIH)=541.309 | | E(NOE )=3377.310 E(PLAN)=150.331 | ------------------------------------------------------------------------------- NBONDS: found 10471 intra-atom interactions NBONDS: found 10469 intra-atom interactions NBONDS: found 10503 intra-atom interactions NBONDS: found 10567 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10524 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17655.966 E(kin)=6255.945 temperature=3100.083 | | Etotal =11400.022 grad(E)=207.591 E(BOND)=2187.295 E(ANGL)=4158.064 | | E(DIHE)=0.000 E(IMPR)=1034.513 E(VDW )=57.938 E(CDIH)=523.685 | | E(NOE )=3299.245 E(PLAN)=139.283 | ------------------------------------------------------------------------------- NBONDS: found 10583 intra-atom interactions NBONDS: found 10585 intra-atom interactions NBONDS: found 10504 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10421 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17741.078 E(kin)=6032.837 temperature=2989.524 | | Etotal =11708.241 grad(E)=213.474 E(BOND)=2421.629 E(ANGL)=4234.966 | | E(DIHE)=0.000 E(IMPR)=1063.383 E(VDW )=58.228 E(CDIH)=536.237 | | E(NOE )=3263.919 E(PLAN)=129.878 | ------------------------------------------------------------------------------- NBONDS: found 10493 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10434 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 16:19:36 created by user: X-PLOR>ATOM 1 P GUA 1 13.124 3.955 8.029 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.913 3.265 8.771 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.589 2.630 9.117 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.082 1.815 7.944 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 11.545 4.697 8.620 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.480 6.168 6.634 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.954 4.678 7.080 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.587 4.500 6.106 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.889 4.272 7.112 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 10.604 3.795 6.664 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.168 3.920 6.701 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.225 3.875 5.594 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 9.821 3.946 5.550 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.844 4.125 3.357 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.068 3.012 4.609 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.355 4.359 2.351 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.307 3.063 2.699 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.409 3.566 2.421 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.026 3.378 2.428 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.529 1.852 2.311 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.441 1.743 2.227 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.840 4.298 0.521 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.915 3.213 0.273 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.694 4.919 0.911 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.520 4.317 -0.453 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.181 4.529 1.966 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.897 4.949 1.900 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 10.694 5.348 3.798 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.086 2.429 4.897 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.406 2.788 5.484 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.953 3.353 4.607 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.610 1.298 4.699 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.682 3.305 5.282 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.441 4.018 4.952 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.898 5.129 4.006 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.040 1.358 6.355 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.421 3.679 6.290 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 9.639 3.753 7.705 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.488 1.735 7.707 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.706 0.602 6.774 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.846 2.009 6.869 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.615 0.784 6.243 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 10.925 1.174 5.521 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.610 0.137 5.865 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.274 0.193 6.104 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 8.584 1.738 5.437 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.056 2.042 4.459 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.344 1.592 4.251 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.555 0.390 3.793 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.104 3.297 2.687 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.603 2.580 1.785 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.100 1.712 0.640 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.999 0.999 1.116 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.165 -0.732 2.854 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.110 -0.390 1.582 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.625 2.358 0.522 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.315 1.581 1.484 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.839 2.469 1.299 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.555 3.456 1.714 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.652 1.596 3.034 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.589 1.146 3.953 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.143 3.551 3.596 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 10.487 1.125 4.079 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.888 0.162 5.421 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.172 0.543 4.624 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.636 0.850 4.174 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 7.936 0.696 5.947 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.146 -0.033 5.721 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.076 0.904 4.624 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.720 1.100 6.209 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.009 -0.593 7.547 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.870 -2.471 7.292 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.935 -2.016 7.590 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.387 -1.182 6.731 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.169 -1.607 6.227 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.744 -0.246 5.728 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.695 -1.855 6.268 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.726 -2.367 5.660 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.348 -2.202 5.411 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.705 -3.790 3.771 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.063 -1.874 3.747 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.863 -2.168 3.018 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.471 -1.680 2.907 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.283 0.241 3.982 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.975 0.267 3.547 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.625 -1.578 1.981 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.229 -0.840 2.086 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 8.282 0.625 2.067 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.577 2.584 2.389 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.167 1.877 2.056 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.588 0.613 1.810 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.445 2.278 1.334 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.873 1.493 3.804 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.427 1.935 2.943 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.826 -2.459 3.855 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.768 -1.935 3.567 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.393 -3.399 3.408 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.645 -3.600 4.038 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.212 -2.773 4.854 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.643 -1.206 4.902 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.949 -2.408 4.879 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.015 -5.459 5.149 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.017 -4.755 5.915 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.502 -3.981 6.104 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.830 -3.964 5.464 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.038 -4.511 4.101 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.196 -4.628 2.786 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.965 -5.068 3.849 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.041 -5.380 2.837 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.915 -5.099 2.085 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.753 -3.301 3.542 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.094 -4.189 2.776 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.912 -2.813 2.635 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.155 -2.191 2.609 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.662 -2.895 0.878 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.326 -0.495 2.417 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.499 -3.348 0.441 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.631 -2.776 0.522 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.886 -0.286 0.011 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.067 1.102 0.321 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.702 0.683 1.256 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.758 1.553 0.911 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.027 0.898 0.111 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.551 0.485 2.770 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.860 -1.210 2.562 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.605 -3.528 3.208 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.195 -1.557 3.382 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.900 -4.032 2.977 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.181 -4.350 2.120 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.971 -5.919 1.025 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.393 -5.302 2.565 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.833 -5.026 3.286 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.046 -3.289 3.294 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.067 -5.124 3.709 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 5.079 -7.235 2.049 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.765 -6.764 4.437 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.813 -7.414 2.827 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.541 -6.783 2.103 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.026 -6.140 3.315 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 2.981 -3.773 4.448 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.331 -4.285 4.021 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.661 -5.739 0.539 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.184 -5.671 0.812 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 1.940 -5.121 0.693 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.949 -4.011 1.254 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.422 -4.787 -0.185 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.943 -3.786 0.658 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.880 -3.229 0.871 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.418 -2.697 0.953 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.928 -2.898 -1.202 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.640 -2.545 -2.218 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.526 -3.035 -1.491 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.618 -2.072 -2.328 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.270 -0.248 1.461 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.997 -0.986 -0.917 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.831 -0.575 0.975 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.964 0.465 1.343 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 1.972 -1.607 2.232 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 1.971 -1.912 2.658 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.659 -3.206 2.402 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.568 -2.511 2.214 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.084 -4.935 1.076 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.190 -4.386 0.931 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.142 -5.047 1.232 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.484 -4.962 1.382 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.933 -4.375 2.636 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.480 -4.384 1.579 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.379 -6.087 1.870 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.323 -7.143 1.343 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.998 -7.963 0.337 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 0.708 -7.736 1.079 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.794 -6.042 -1.131 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.132 -6.380 -0.089 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.011 -6.074 0.122 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.478 -6.381 -0.957 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.065 -5.723 -1.419 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.655 -6.664 -1.749 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.433 -4.917 -2.141 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.334 -4.826 -1.061 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.068 -3.940 -1.198 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.115 -4.315 -0.306 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.597 -2.507 -0.205 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.473 -2.228 -0.283 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.292 -1.938 -3.384 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.457 -1.278 -2.412 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.323 -2.223 -2.902 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.680 -0.753 -1.378 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.273 -1.340 -0.836 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.200 0.704 -0.324 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.038 -0.560 0.771 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.160 1.352 0.359 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.627 -1.165 2.175 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.065 -3.210 0.587 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.319 -3.650 0.435 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.255 -2.883 0.933 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.172 -4.783 -1.743 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -2.257 -3.929 -1.565 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.314 -4.634 -1.855 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.478 -5.370 -1.243 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.269 -5.869 -1.156 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.115 -4.744 -0.307 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.642 -5.589 -1.587 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.313 -7.223 -1.073 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -0.290 -7.708 -1.995 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.002 -7.961 -2.272 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -3.365 -6.188 0.364 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -3.297 -5.744 -4.124 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.001 -4.782 -0.495 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.378 -6.676 -1.698 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -2.676 -4.804 -2.855 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.317 -4.195 -2.759 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -2.623 -3.376 -3.606 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.094 -3.308 -2.416 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.404 -2.616 -1.618 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.614 -3.349 -3.329 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.126 -1.676 -3.884 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.988 -1.071 -4.310 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.799 -0.011 -3.433 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.446 0.099 -4.501 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.700 -0.443 -4.178 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.593 0.852 -2.757 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.219 0.743 -1.543 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -0.873 1.137 -0.836 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.474 0.154 -3.764 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.403 0.106 -0.660 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.623 -2.270 -3.471 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.959 -2.373 -1.434 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.608 -4.077 -3.040 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.694 -3.614 -0.625 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.628 -3.587 -3.916 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.272 -3.600 -2.258 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -4.557 -3.613 -3.905 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -2.991 -4.840 -3.037 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.787 -4.238 -2.023 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.649 -4.839 -0.988 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -3.946 -4.010 -0.260 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.790 -5.238 -2.580 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.856 -5.522 -4.802 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.794 -7.266 -1.975 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.892 -5.447 -0.744 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.761 -6.555 -3.097 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.257 -6.746 -1.838 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.769 -6.803 -1.754 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.185 -6.039 -1.792 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.511 -6.627 0.058 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.379 -5.366 -0.559 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.599 -6.222 0.119 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.680 -5.067 0.386 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.382 -5.472 -2.667 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.755 -5.060 -2.532 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.204 -5.033 -1.046 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.766 -6.235 -2.535 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.202 -6.403 1.830 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.216 -7.179 0.921 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.227 -6.227 -1.043 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.399 -6.683 -4.022 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.763 -6.439 -4.629 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.809 -5.410 -4.045 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.587 -5.952 -1.748 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.862 -4.399 0.125 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.645 -5.043 -1.225 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.011 -4.582 -0.205 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.524 -5.266 -0.919 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.790 -4.864 -2.866 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.162 -6.435 1.178 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.211 -6.019 0.405 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.654 -6.251 0.411 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.281 -7.116 0.983 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.097 -6.398 -3.731 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.068 -7.896 -1.699 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.604 -6.187 -0.899 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.737 -5.953 0.066 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.840 -5.381 -1.167 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.935 -5.809 -0.056 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.196 -6.032 -0.566 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.851 -6.525 1.008 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.804 -5.293 1.766 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.925 -3.597 2.014 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.997 -3.344 1.232 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.373 -4.062 2.583 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -7.955 -4.579 2.261 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.574 -4.525 1.709 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.262 -5.579 1.924 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.512 -5.963 2.329 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.318 -6.120 1.795 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.665 -5.834 3.194 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -7.668 -5.311 3.694 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.039 -5.395 3.618 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.644 -5.376 3.263 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.062 -4.847 2.877 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.044 -4.094 1.250 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -9.806 -3.315 2.657 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.605 -4.937 3.496 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.433 -4.039 5.200 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -12.195 -4.715 2.821 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -12.148 -4.580 -0.890 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.583 -4.903 0.699 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -13.305 -5.675 0.268 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.661 -5.355 3.607 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.592 -6.208 -1.096 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.837 -5.209 1.158 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -12.774 -4.356 4.812 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.017 -4.743 4.795 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.744 -5.642 1.679 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.796 -3.430 1.341 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.190 -1.417 -0.205 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.450 -3.511 1.164 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.213 -2.757 -1.278 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.641 -2.342 2.189 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.418 -1.766 0.271 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.904 -2.545 -0.259 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.587 -2.619 -1.701 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.141 -3.318 4.150 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.201 -4.522 3.644 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.912 -4.798 1.186 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.156 -6.091 0.988 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.393 -4.945 1.685 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.756 -3.485 -1.879 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.797 -4.382 1.083 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.481 -4.110 4.135 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -16.437 -3.455 -0.997 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.271 -2.933 3.158 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.038 -2.698 2.146 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.433 -1.913 1.517 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.839 -3.616 -0.016 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.573 -2.768 2.128 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.024 -1.641 0.901 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.701 -2.216 3.152 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.745 -0.032 -0.724 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.012 0.470 -1.074 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.768 -0.971 -1.741 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.678 0.229 0.159 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -13.943 -0.430 5.275 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -16.328 -0.506 -0.358 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.193 -0.463 5.422 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.097 0.819 0.558 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.807 0.499 1.442 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.927 0.142 0.214 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.534 -0.170 2.626 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.961 1.328 2.851 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.864 0.035 1.629 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.432 -1.460 4.420 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -15.014 0.993 1.718 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -13.611 0.879 5.552 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.693 2.453 2.524 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.138 1.146 4.249 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.250 0.058 2.623 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.717 -2.791 3.469 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.366 -1.604 5.112 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -16.512 -0.510 2.441 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -12.967 -1.704 4.139 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.608 -1.264 -0.774 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.532 -1.168 3.417 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.765 -1.184 1.972 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.473 1.985 2.295 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.239 0.657 2.624 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.785 1.900 0.634 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.175 0.047 4.701 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.980 0.957 1.629 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.311 0.633 -0.342 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.399 1.743 1.514 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.621 2.190 4.406 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.127 2.273 5.078 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.525 3.232 4.597 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.959 3.500 3.119 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.446 4.459 2.839 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.906 3.947 4.782 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -10.958 4.928 4.846 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.119 5.326 5.066 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -9.904 4.906 4.216 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.884 4.773 2.304 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.256 5.159 1.684 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.391 5.328 3.278 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.912 4.267 1.375 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.776 3.710 3.819 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.440 2.571 3.944 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -11.562 3.616 4.698 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.646 4.574 1.935 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.668 5.038 1.782 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.614 4.697 5.740 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.542 4.379 5.372 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.673 3.843 6.735 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.061 3.897 -0.800 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.240 4.342 3.395 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.721 5.426 1.319 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -9.429 4.515 2.659 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.503 5.701 1.539 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.160 6.119 4.877 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.334 4.921 2.191 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.909 4.536 2.984 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.199 6.316 3.745 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.076 7.016 1.591 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.616 6.367 2.992 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.956 7.423 4.040 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.787 5.732 4.152 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.371 7.447 2.650 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.738 7.921 2.978 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.187 7.334 2.990 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -8.220 6.474 -0.530 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.851 7.246 3.358 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.066 6.227 2.991 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.015 6.875 2.211 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.262 6.566 0.336 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.033 6.988 2.013 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.791 6.895 0.623 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.948 7.339 2.832 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.766 8.282 0.323 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.238 6.837 -2.865 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.809 7.688 0.778 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.988 7.295 -1.247 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.180 7.856 -2.700 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.370 7.922 0.025 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.719 7.764 -3.357 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.101 6.908 -1.104 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.575 6.836 1.775 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.313 6.481 0.899 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.425 4.960 1.367 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.796 6.486 2.838 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.860 5.267 1.727 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.451 6.244 2.545 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.599 7.525 2.245 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -5.896 6.718 2.135 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.420 4.820 0.183 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.374 6.126 2.784 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.509 8.917 -0.024 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.626 7.527 -0.507 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.532 8.393 -1.071 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.186 6.417 0.403 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.715 7.967 -0.277 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.612 7.075 0.278 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.000 6.918 1.378 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.957 7.370 0.447 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.693 6.981 -1.344 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.150 7.283 -0.595 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.996 7.088 -0.364 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.501 5.818 -0.663 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.061 7.681 -0.035 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -6.206 6.236 -3.324 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.072 7.442 -2.571 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.031 6.130 -3.233 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.075 6.802 -2.270 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.858 6.516 -4.525 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.521 8.296 -3.348 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -6.574 6.280 -5.165 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.062 8.177 -4.109 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -4.694 9.378 -2.729 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.390 7.370 -0.883 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.044 5.650 0.345 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.959 6.851 -0.790 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.591 5.322 1.036 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.139 7.003 0.263 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.763 6.989 -1.799 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.030 7.577 -1.894 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -3.441 8.713 -0.025 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.977 7.145 -2.157 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -4.356 5.597 -1.527 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -2.754 7.841 -1.672 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.204 7.201 -4.048 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.628 7.604 -3.714 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.963 7.600 -5.315 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.445 6.865 -3.460 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.116 6.663 -3.421 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.420 6.117 -3.896 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.906 6.741 -2.778 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.653 5.875 -1.761 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.956 5.595 -3.185 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -1.710 4.967 -3.346 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.252 4.750 -3.186 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.115 4.389 -2.483 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.716 2.887 -3.575 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.396 3.926 -0.439 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.107 4.427 -0.504 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.013 3.749 -2.231 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.022 2.378 -1.785 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.617 2.737 -1.912 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.937 4.460 0.881 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.180 3.521 0.228 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.075 2.944 -0.657 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.437 2.076 0.418 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.701 4.042 0.425 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.679 3.885 -0.206 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.387 4.957 -3.375 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.883 2.881 -2.610 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.158 5.074 -3.837 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.659 4.360 -4.865 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.489 4.554 -2.796 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.591 4.721 -2.902 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.892 4.206 -4.295 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -2.594 3.720 -6.589 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.840 5.478 -6.327 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -2.341 4.585 -7.766 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.489 4.257 -5.559 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.030 3.276 -6.357 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.973 4.303 -6.189 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.425 3.814 -5.101 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.021 2.501 -6.129 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 0.015 3.667 -5.206 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.156 2.795 -5.214 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.219 2.028 -5.042 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.832 0.371 -3.816 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.220 2.251 -2.996 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.410 3.610 -3.559 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.671 3.167 -3.323 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.569 1.408 -2.288 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.064 0.377 -2.856 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.385 2.185 -2.702 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.273 3.100 -0.514 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.156 2.189 -0.242 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.171 2.441 -0.117 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.567 1.890 -0.129 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.076 4.141 -0.695 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.721 2.965 -1.589 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.189 1.131 -6.167 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.191 1.856 -4.012 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.055 1.533 -5.621 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.981 1.508 -5.048 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.241 2.149 -5.304 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.966 3.718 -2.872 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.413 1.806 -6.033 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.111 2.507 -7.397 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.012 3.093 -8.174 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.221 3.035 -7.628 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.699 2.767 -5.784 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 0.685 0.338 -7.023 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.809 1.199 -6.386 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.894 1.562 -6.237 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.797 0.766 -5.939 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.002 1.652 -5.956 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 0.937 -0.873 -5.176 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.827 -0.389 -5.472 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.780 -0.809 -3.432 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.400 1.254 -3.805 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.087 1.672 -2.168 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.806 0.991 -4.056 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.510 0.733 -4.565 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.685 -1.489 -2.713 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.258 2.375 -1.129 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.816 1.908 -2.197 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.472 2.195 0.045 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.327 1.732 -0.594 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.552 0.819 -0.406 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.223 2.158 -2.135 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.515 2.577 -2.264 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.888 -0.551 -5.345 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.294 -0.957 -3.987 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.376 -0.416 -5.626 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 1.934 -0.583 -5.042 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.442 0.399 -6.062 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.683 1.647 -4.122 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.607 0.646 -5.793 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.730 -0.187 -8.045 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.260 1.128 -7.637 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.564 0.426 -8.605 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.651 -0.205 -6.884 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.539 -2.332 -6.067 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 4.454 -0.861 -6.279 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.724 -0.277 -6.513 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.758 -0.356 -6.140 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.283 -1.918 -5.759 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.389 -2.187 -4.461 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 3.929 -1.983 -3.822 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.120 -1.306 -3.599 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.838 0.316 -3.048 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.118 0.065 -4.027 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 4.161 0.034 -3.687 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.438 0.603 -2.990 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.387 -1.178 -1.841 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.462 0.755 -2.070 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.647 -0.349 -0.701 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.642 1.496 -1.840 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.134 2.118 -0.371 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.664 1.425 -3.382 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.604 0.923 -1.733 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.639 -1.502 -4.663 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.687 -0.446 -3.963 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.635 -1.396 -5.295 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.406 -2.443 -3.571 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.777 -0.372 -5.874 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.682 -0.856 -4.298 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.183 -1.125 -5.514 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.289 -0.130 -7.264 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 5.837 -3.352 -6.708 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.763 -0.200 -6.837 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.988 -1.253 -6.604 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.086 -2.653 -5.546 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.630 -1.844 -4.473 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.466 -1.123 -5.187 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.306 -2.574 -5.328 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.720 -3.246 -4.118 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.577 -3.029 -4.254 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.172 -1.414 -3.347 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.144 -3.493 -2.390 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.188 -2.071 -3.063 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.091 -1.067 -2.014 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.411 -2.120 -0.925 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.267 -0.687 -1.022 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.399 -1.041 -0.020 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.174 -1.761 0.562 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.274 -1.719 0.495 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.851 2.664 0.126 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.393 1.445 0.121 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.881 2.543 -0.750 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.283 2.571 0.321 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.841 -0.537 -2.365 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.454 -0.633 -3.052 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.892 0.137 -3.694 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.532 0.393 -3.163 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.480 -3.042 -3.018 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.859 -0.790 -3.452 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 7.807 -3.598 -2.967 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.900 -3.190 -3.034 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.369 -1.762 -4.566 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.958 -1.426 -4.120 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.460 -0.981 -4.022 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.839 -0.431 -6.036 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.115 -2.536 -5.204 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.471 -2.807 -6.141 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.189 -1.682 -4.445 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.545 -3.755 -2.573 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 10.943 -2.702 -2.964 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 11.203 -0.889 -4.368 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.158 -2.304 -3.171 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 9.957 -2.453 -3.225 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.026 -3.057 -1.133 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.123 -2.959 -1.125 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.223 -1.805 -1.049 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.748 -0.713 -1.577 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 8.649 -1.623 -1.800 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.286 -2.263 -2.061 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.944 -0.079 -0.987 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.549 0.156 -0.167 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.367 0.887 -0.488 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.083 2.255 -1.434 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.381 2.043 -0.989 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.994 1.873 -0.605 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.991 2.892 0.547 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.479 0.232 -2.447 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.169 0.937 -3.022 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.995 -1.708 -1.862 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.651 -1.218 -1.566 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.403 -2.262 -1.648 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.931 -0.744 -1.522 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.539 -0.655 -3.238 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.869 -0.693 -3.290 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.036 -3.652 -1.934 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.723 -2.319 -3.264 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.793 -4.196 -2.006 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.398 -3.080 -4.019 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.944 0.206 -3.406 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.353 -1.409 -1.773 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.136 -3.743 -0.435 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.287 -1.906 -1.951 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.569 -0.131 -2.042 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.600 -3.083 -0.914 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.816 0.991 -0.351 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.547 1.758 -1.425 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 12.100 0.242 0.997 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.400 2.329 -1.833 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.942 1.309 -1.717 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.709 -1.608 -1.379 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 13.350 1.470 0.140 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.933 1.855 0.163 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.303 2.928 0.403 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.307 2.811 -1.942 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.413 3.829 -0.679 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.144 3.009 -1.166 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.622 2.955 -0.020 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.730 2.933 -2.074 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 11.567 -0.183 -1.718 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.852 -2.418 0.700 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.165 2.940 -0.693 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.558 0.717 -0.058 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.812 -1.162 0.485 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.986 -1.961 -1.452 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.330 -1.151 -0.894 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.082 0.219 -1.030 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.718 2.383 -2.175 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" X-PLOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: X-PLOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA A 1 -7.287 3.001 1.929 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA A 1 -6.925 0.604 1.331 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA A 1 -7.891 0.271 3.670 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA A 1 -7.697 1.209 3.618 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA A 1 -5.580 0.938 1.002 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA A 1 -5.416 2.004 1.161 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA A 1 -5.386 0.702 -0.044 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA A 1 -4.623 0.154 1.868 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA A 1 -4.659 0.583 2.870 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA A 1 -5.001 -1.251 1.821 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA A 1 -3.984 -2.001 1.185 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA A 1 -3.471 -2.568 1.963 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA A 1 -4.616 -2.949 0.274 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA A 1 -5.336 -2.644 -0.856 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA A 1 -5.589 -1.403 -1.325 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA A 1 -6.308 -1.430 -2.435 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA A 1 -6.651 -0.281 -3.037 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA A 1 -6.360 0.602 -2.644 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA A 1 -7.200 -0.300 -3.885 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA A 1 -6.746 -2.584 -3.037 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA A 1 -7.290 -2.491 -3.883 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA A 1 -6.498 -3.873 -2.572 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA A 1 -6.941 -4.847 -3.193 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA A 1 -5.726 -3.859 -1.381 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA A 1 -5.262 -4.906 -0.597 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA A 1 -4.611 -4.319 0.370 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA A 1 -4.118 -4.857 1.166 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA A 1 -3.058 -1.005 0.492 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA A 1 -3.414 -0.752 -0.509 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA A 1 -1.747 -1.535 0.490 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA A 1 -1.427 -1.502 -0.411 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA A 1 -3.167 0.196 1.422 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA A 1 -2.924 1.135 0.925 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA A 1 -2.280 0.098 2.530 1.00 0.00 A X-PLOR>ATOM 37 P GUA A 2 -1.525 1.412 3.063 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA A 2 -1.232 1.203 4.504 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA A 2 -2.304 2.603 2.639 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA A 2 -0.142 1.411 2.272 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA A 2 0.666 0.239 2.213 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA A 2 0.352 -0.464 2.986 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA A 2 1.710 0.503 2.377 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA A 2 0.533 -0.417 0.860 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA A 2 -0.196 -1.223 0.953 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA A 2 0.161 0.594 -0.116 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA A 2 0.862 0.374 -1.326 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA A 2 0.119 0.350 -2.123 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA A 2 1.737 1.518 -1.563 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA A 2 2.040 2.518 -0.669 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA A 2 1.579 2.619 0.596 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA A 2 2.048 3.693 1.210 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA A 2 1.690 3.947 2.477 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA A 2 1.064 3.320 2.961 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA A 2 2.047 4.767 2.948 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA A 2 2.902 4.597 0.627 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA A 2 3.200 5.384 1.186 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA A 2 3.391 4.514 -0.674 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA A 2 4.158 5.385 -1.101 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA A 2 2.895 3.365 -1.345 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA A 2 3.126 2.906 -2.635 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA A 2 2.420 1.812 -2.717 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA A 2 2.378 1.198 -3.605 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA A 2 1.608 -0.953 -1.196 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA A 2 2.569 -0.928 -1.714 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA A 2 0.764 -1.990 -1.658 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA A 2 1.202 -2.402 -2.403 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA A 2 1.810 -1.038 0.312 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA A 2 2.697 -0.502 0.648 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA A 2 1.967 -2.380 0.757 1.00 0.00 A X-PLOR>ATOM 71 P CYT A 3 3.400 -3.096 0.634 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT A 3 3.659 -3.327 -0.810 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT A 3 3.432 -4.243 1.577 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT A 3 4.426 -1.993 1.151 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT A 3 5.790 -2.014 0.742 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT A 3 5.850 -1.919 -0.343 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT A 3 6.251 -2.954 1.042 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT A 3 6.542 -0.872 1.383 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT A 3 7.191 -1.294 2.151 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT A 3 7.258 -0.146 0.348 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT A 3 6.633 1.103 0.118 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT A 3 7.329 1.874 0.452 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT A 3 6.441 1.262 -1.331 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT A 3 6.389 2.505 -1.899 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT A 3 6.490 3.389 -1.269 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT A 3 6.313 0.119 -2.123 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT A 3 6.364 -0.995 -1.580 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT A 3 6.137 0.255 -3.457 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT A 3 6.087 1.473 -4.002 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT A 3 5.912 1.559 -5.323 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT A 3 5.870 2.465 -5.769 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT A 3 5.821 0.719 -5.876 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT A 3 6.215 2.656 -3.218 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT A 3 6.173 3.645 -3.674 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT A 3 5.331 1.120 0.916 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT A 3 4.494 0.731 0.332 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT A 3 5.107 2.436 1.385 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT A 3 5.166 2.411 2.340 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT A 3 5.672 0.177 2.063 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT A 3 4.789 -0.265 2.522 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT A 3 6.373 0.840 3.110 1.00 0.00 A X-PLOR>ATOM 102 P ADE A 4 5.658 1.062 4.533 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE A 4 5.083 2.431 4.531 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE A 4 4.777 -0.104 4.797 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE A 4 6.856 1.030 5.584 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE A 4 8.174 1.426 5.211 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE A 4 8.858 1.262 6.044 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE A 4 8.182 2.483 4.948 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE A 4 8.639 0.621 4.022 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE A 4 7.869 -0.121 3.811 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE A 4 8.883 1.534 2.915 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE A 4 10.240 1.466 2.530 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE A 4 10.284 0.866 1.620 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE A 4 10.695 2.818 2.205 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE A 4 10.796 3.360 0.946 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE A 4 10.502 2.765 -0.224 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE A 4 10.723 3.595 -1.243 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE A 4 10.509 3.189 -2.232 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE A 4 11.172 4.857 -1.224 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE A 4 11.458 5.425 -0.030 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE A 4 11.905 6.683 -0.012 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE A 4 12.125 7.128 0.868 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE A 4 12.022 7.190 -0.878 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE A 4 11.266 4.649 1.127 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE A 4 11.456 4.917 2.475 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE A 4 11.104 3.804 3.070 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE A 4 11.132 3.674 4.142 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE A 4 10.995 0.815 3.685 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE A 4 11.278 1.544 4.447 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE A 4 12.103 0.114 3.159 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE A 4 12.031 0.142 2.205 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE A 4 9.941 -0.146 4.222 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE A 4 10.102 -0.403 5.268 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE A 4 9.927 -1.379 3.513 1.00 0.00 A X-PLOR>ATOM 135 P GUA A 5 11.226 -2.325 3.530 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA A 5 10.756 -3.718 3.738 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA A 5 12.221 -1.741 4.465 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA A 5 11.801 -2.215 2.049 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA A 5 11.301 -3.047 1.005 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA A 5 10.315 -2.697 0.696 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA A 5 11.218 -4.074 1.359 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA A 5 12.235 -3.011 -0.180 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA A 5 11.726 -3.494 -1.016 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA A 5 12.593 -1.626 -0.437 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA A 5 13.978 -1.440 -0.236 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA A 5 14.431 -1.349 -1.223 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA A 5 14.171 -0.172 0.461 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA A 5 14.385 1.053 -0.125 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA A 5 14.458 1.295 -1.452 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA A 5 14.673 2.575 -1.710 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA A 5 14.774 2.993 -2.980 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA A 5 14.686 2.332 -3.738 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA A 5 14.941 3.970 -3.177 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA A 5 14.804 3.541 -0.741 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA A 5 14.966 4.489 -1.049 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA A 5 14.732 3.314 0.630 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA A 5 14.864 4.259 1.418 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA A 5 14.502 1.944 0.921 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA A 5 14.366 1.294 2.140 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA A 5 14.172 0.045 1.818 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA A 5 14.021 -0.737 2.546 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA A 5 14.495 -2.664 0.519 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA A 5 14.405 -2.543 1.599 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA A 5 15.822 -2.925 0.107 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA A 5 16.091 -2.194 -0.446 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA A 5 13.553 -3.752 0.019 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA A 5 13.446 -4.567 0.734 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA A 5 14.015 -4.355 -1.188 1.00 0.00 A X-PLOR>ATOM 169 P GUA A 6 14.246 -3.452 -2.499 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA A 6 12.966 -2.757 -2.788 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA A 6 14.873 -4.300 -3.545 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA A 6 15.310 -2.359 -2.037 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA A 6 16.689 -2.485 -2.371 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA A 6 16.793 -2.696 -3.436 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA A 6 17.134 -3.302 -1.803 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA A 6 17.419 -1.203 -2.044 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA A 6 17.309 -0.539 -2.901 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA A 6 16.864 -0.661 -0.812 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA A 6 17.889 -0.502 0.146 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA A 6 18.177 0.550 0.132 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA A 6 17.339 -0.802 1.465 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA A 6 16.924 0.114 2.403 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA A 6 16.954 1.458 2.269 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA A 6 16.488 2.073 3.344 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA A 6 16.447 3.413 3.382 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA A 6 16.771 3.949 2.589 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA A 6 16.092 3.886 4.201 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA A 6 16.028 1.421 4.463 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA A 6 15.692 1.989 5.227 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA A 6 15.988 0.039 4.623 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA A 6 15.554 -0.447 5.675 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA A 6 16.487 -0.635 3.477 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA A 6 16.624 -1.992 3.219 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA A 6 17.131 -2.042 2.018 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA A 6 17.364 -2.966 1.510 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA A 6 19.032 -1.418 -0.280 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA A 6 18.887 -2.439 0.077 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA A 6 20.250 -0.852 0.163 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA A 6 20.329 -1.042 1.098 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA A 6 18.919 -1.357 -1.800 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA A 6 19.309 -2.254 -2.280 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA A 6 19.656 -0.272 -2.356 1.00 0.00 A X-PLOR>ATOM 203 P GUA A 7 19.300 1.239 -1.935 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA A 7 20.290 2.126 -2.596 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA A 7 17.849 1.465 -2.159 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA A 7 19.573 1.279 -0.366 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA A 7 19.943 2.492 0.283 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA A 7 19.424 3.331 -0.181 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA A 7 21.017 2.645 0.192 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA A 7 19.579 2.430 1.748 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA A 7 18.758 3.128 1.917 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA A 7 19.256 1.058 2.083 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA A 7 19.680 0.775 3.402 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA A 7 18.786 0.511 3.969 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA A 7 20.540 -0.403 3.360 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA A 7 20.195 -1.678 3.741 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA A 7 18.995 -2.064 4.224 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA A 7 18.966 -3.356 4.504 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA A 7 17.846 -3.908 4.995 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA A 7 17.029 -3.335 5.151 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA A 7 17.820 -4.894 5.213 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA A 7 20.032 -4.204 4.322 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA A 7 19.901 -5.175 4.569 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA A 7 21.277 -3.829 3.826 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA A 7 22.171 -4.675 3.701 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA A 7 21.322 -2.442 3.522 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA A 7 22.355 -1.664 3.015 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA A 7 21.844 -0.466 2.936 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA A 7 22.393 0.391 2.574 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA A 7 20.365 2.019 3.971 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA A 7 21.278 1.762 4.512 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA A 7 19.432 2.711 4.779 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA A 7 19.594 2.452 5.686 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA A 7 20.694 2.815 2.711 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA A 7 21.677 2.577 2.307 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA A 7 20.701 4.214 2.969 1.00 0.00 A X-PLOR>ATOM 237 P CYT A 8 21.387 5.218 1.917 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT A 8 21.137 6.600 2.399 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT A 8 20.959 4.831 0.549 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT A 8 22.945 4.921 2.060 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT A 8 23.809 4.990 0.929 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT A 8 24.836 5.146 1.260 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT A 8 23.513 5.821 0.289 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT A 8 23.730 3.708 0.136 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT A 8 23.097 3.013 0.689 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT A 8 23.240 4.008 -1.195 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT A 8 23.826 3.122 -2.130 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT A 8 23.010 2.563 -2.589 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT A 8 24.474 3.917 -3.186 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT A 8 25.261 3.311 -4.127 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT A 8 25.407 2.232 -4.092 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT A 8 24.275 5.302 -3.218 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT A 8 23.557 5.827 -2.355 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT A 8 24.871 6.032 -4.189 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT A 8 25.636 5.431 -5.102 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT A 8 26.202 6.191 -6.043 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT A 8 26.787 5.769 -6.750 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT A 8 26.045 7.189 -6.049 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT A 8 25.855 4.023 -5.094 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT A 8 26.482 3.543 -5.846 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT A 8 24.792 2.205 -1.376 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT A 8 25.719 2.051 -1.932 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT A 8 24.121 0.994 -1.088 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT A 8 24.064 0.502 -1.907 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT A 8 25.056 3.004 -0.103 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT A 8 25.876 3.713 -0.214 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT A 8 25.408 2.161 0.987 1.00 0.00 A X-PLOR>ATOM 268 P URI A 9 25.281 2.709 2.493 1.00 0.00 A X-PLOR>ATOM 269 O1P URI A 9 26.253 3.821 2.648 1.00 0.00 A X-PLOR>ATOM 270 O2P URI A 9 23.846 2.942 2.792 1.00 0.00 A X-PLOR>ATOM 271 O5' URI A 9 25.784 1.488 3.385 1.00 0.00 A X-PLOR>ATOM 272 C5' URI A 9 26.772 0.586 2.896 1.00 0.00 A X-PLOR>ATOM 273 H5' URI A 9 26.330 -0.074 2.149 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI A 9 27.161 -0.015 3.716 1.00 0.00 A X-PLOR>ATOM 275 C4' URI A 9 27.909 1.356 2.269 1.00 0.00 A X-PLOR>ATOM 276 H4' URI A 9 27.628 1.590 1.243 1.00 0.00 A X-PLOR>ATOM 277 O4' URI A 9 28.181 2.530 3.076 1.00 0.00 A X-PLOR>ATOM 278 C1' URI A 9 29.563 2.834 3.023 1.00 0.00 A X-PLOR>ATOM 279 H1' URI A 9 29.649 3.832 2.592 1.00 0.00 A X-PLOR>ATOM 280 N1 URI A 9 30.076 2.894 4.398 1.00 0.00 A X-PLOR>ATOM 281 C6 URI A 9 30.484 4.085 4.952 1.00 0.00 A X-PLOR>ATOM 282 H6 URI A 9 30.418 4.993 4.353 1.00 0.00 A X-PLOR>ATOM 283 C2 URI A 9 30.136 1.714 5.117 1.00 0.00 A X-PLOR>ATOM 284 O2 URI A 9 29.780 0.642 4.660 1.00 0.00 A X-PLOR>ATOM 285 N3 URI A 9 30.627 1.838 6.393 1.00 0.00 A X-PLOR>ATOM 286 H3 URI A 9 30.684 0.989 6.938 1.00 0.00 A X-PLOR>ATOM 287 C4 URI A 9 31.053 2.995 7.010 1.00 0.00 A X-PLOR>ATOM 288 O4 URI A 9 31.471 2.947 8.168 1.00 0.00 A X-PLOR>ATOM 289 C5 URI A 9 30.957 4.169 6.200 1.00 0.00 A X-PLOR>ATOM 290 H5 URI A 9 31.271 5.134 6.599 1.00 0.00 A X-PLOR>ATOM 291 C2' URI A 9 30.247 1.776 2.155 1.00 0.00 A X-PLOR>ATOM 292 H2' URI A 9 31.208 1.472 2.575 1.00 0.00 A X-PLOR>ATOM 293 O2' URI A 9 30.363 2.288 0.842 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI A 9 30.271 3.239 0.900 1.00 0.00 A X-PLOR>ATOM 295 C3' URI A 9 29.245 0.629 2.220 1.00 0.00 A X-PLOR>ATOM 296 H3' URI A 9 29.389 0.006 3.103 1.00 0.00 A X-PLOR>ATOM 297 O3' URI A 9 29.361 -0.251 1.102 1.00 0.00 A X-PLOR>ATOM 298 P CYT A 10 28.590 0.078 -0.271 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT A 10 29.047 1.410 -0.742 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT A 10 27.140 -0.168 -0.063 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT A 10 29.139 -1.017 -1.289 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT A 10 29.964 -2.086 -0.836 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT A 10 29.572 -2.481 0.102 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT A 10 30.979 -1.726 -0.671 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT A 10 29.996 -3.191 -1.865 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT A 10 29.765 -4.126 -1.354 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT A 10 29.062 -2.862 -2.930 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT A 10 29.637 -3.170 -4.186 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT A 10 28.907 -3.767 -4.733 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT A 10 29.838 -1.914 -4.924 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT A 10 29.518 -1.823 -6.250 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT A 10 29.110 -2.692 -6.766 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT A 10 30.363 -0.810 -4.246 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT A 10 30.644 -0.923 -3.044 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT A 10 30.550 0.349 -4.918 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT A 10 30.234 0.429 -6.213 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT A 10 30.434 1.592 -6.836 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT A 10 30.205 1.685 -7.815 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT A 10 30.813 2.380 -6.330 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT A 10 29.698 -0.681 -6.928 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT A 10 29.444 -0.605 -7.985 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT A 10 30.927 -3.945 -3.922 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT A 10 31.689 -3.729 -4.673 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT A 10 30.616 -5.322 -3.837 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT A 10 31.017 -5.754 -4.591 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT A 10 31.335 -3.388 -2.564 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT A 10 31.892 -2.455 -2.642 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT A 10 32.172 -4.288 -1.847 1.00 0.00 A X-PLOR>ATOM 329 P ADE A 11 33.709 -4.465 -2.284 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE A 11 33.741 -4.598 -3.762 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE A 11 34.315 -5.525 -1.438 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE A 11 34.381 -3.073 -1.898 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE A 11 34.878 -2.196 -2.904 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE A 11 34.056 -1.858 -3.537 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE A 11 35.609 -2.717 -3.521 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE A 11 35.539 -0.997 -2.267 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE A 11 35.289 -0.122 -2.868 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE A 11 35.095 -0.902 -0.886 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE A 11 36.154 -1.258 -0.016 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE A 11 36.440 -0.356 0.525 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE A 11 35.643 -2.223 0.956 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE A 11 35.341 -1.970 2.272 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE A 11 35.452 -0.798 2.923 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE A 11 35.068 -0.926 4.193 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE A 11 35.128 -0.019 4.793 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE A 11 34.621 -2.014 4.835 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE A 11 34.522 -3.176 4.151 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE A 11 34.076 -4.259 4.793 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE A 11 33.994 -5.138 4.304 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE A 11 33.822 -4.198 5.769 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE A 11 34.898 -3.172 2.796 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE A 11 34.919 -4.166 1.827 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE A 11 35.368 -3.554 0.758 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE A 11 35.507 -4.050 -0.191 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE A 11 37.295 -1.799 -0.876 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE A 11 37.216 -2.879 -1.019 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE A 11 38.523 -1.413 -0.288 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE A 11 38.830 -2.149 0.242 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE A 11 37.058 -1.063 -2.188 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE A 11 37.482 -1.586 -3.044 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE A 11 37.641 0.236 -2.192 1.00 0.00 A X-PLOR>ATOM 362 P URI A 12 37.101 1.357 -1.175 1.00 0.00 A X-PLOR>ATOM 363 O1P URI A 12 37.786 2.630 -1.515 1.00 0.00 A X-PLOR>ATOM 364 O2P URI A 12 35.617 1.303 -1.163 1.00 0.00 A X-PLOR>ATOM 365 O5' URI A 12 37.632 0.874 0.248 1.00 0.00 A X-PLOR>ATOM 366 C5' URI A 12 38.304 1.775 1.124 1.00 0.00 A X-PLOR>ATOM 367 H5' URI A 12 37.660 2.012 1.972 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI A 12 38.545 2.695 0.594 1.00 0.00 A X-PLOR>ATOM 369 C4' URI A 12 39.582 1.150 1.630 1.00 0.00 A X-PLOR>ATOM 370 H4' URI A 12 40.290 1.130 0.800 1.00 0.00 A X-PLOR>ATOM 371 O4' URI A 12 40.050 1.915 2.777 1.00 0.00 A X-PLOR>ATOM 372 C1' URI A 12 40.034 1.104 3.934 1.00 0.00 A X-PLOR>ATOM 373 H1' URI A 12 41.066 0.823 4.144 1.00 0.00 A X-PLOR>ATOM 374 N1 URI A 12 39.542 1.910 5.060 1.00 0.00 A X-PLOR>ATOM 375 C6 URI A 12 40.094 1.794 6.315 1.00 0.00 A X-PLOR>ATOM 376 H6 URI A 12 40.911 1.088 6.466 1.00 0.00 A X-PLOR>ATOM 377 C2 URI A 12 38.505 2.791 4.815 1.00 0.00 A X-PLOR>ATOM 378 O2 URI A 12 37.994 2.920 3.716 1.00 0.00 A X-PLOR>ATOM 379 N3 URI A 12 38.090 3.515 5.905 1.00 0.00 A X-PLOR>ATOM 380 H3 URI A 12 37.333 4.166 5.753 1.00 0.00 A X-PLOR>ATOM 381 C4 URI A 12 38.595 3.449 7.187 1.00 0.00 A X-PLOR>ATOM 382 O4 URI A 12 38.113 4.164 8.067 1.00 0.00 A X-PLOR>ATOM 383 C5 URI A 12 39.665 2.515 7.355 1.00 0.00 A X-PLOR>ATOM 384 H5 URI A 12 40.131 2.391 8.333 1.00 0.00 A X-PLOR>ATOM 385 C2' URI A 12 39.162 -0.107 3.613 1.00 0.00 A X-PLOR>ATOM 386 H2' URI A 12 38.103 0.102 3.782 1.00 0.00 A X-PLOR>ATOM 387 O2' URI A 12 39.630 -1.211 4.363 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI A 12 40.232 -1.702 3.803 1.00 0.00 A X-PLOR>ATOM 389 C3' URI A 12 39.446 -0.285 2.127 1.00 0.00 A X-PLOR>ATOM 390 H3' URI A 12 38.649 -0.816 1.609 1.00 0.00 A X-PLOR>ATOM 391 O3' URI A 12 40.634 -1.032 1.892 1.00 0.00 A X-PLOR>ATOM 392 P ADE A 13 40.592 -2.637 1.965 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE A 13 39.171 -3.050 1.842 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE A 13 41.382 -3.070 3.145 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE A 13 41.360 -3.105 0.650 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE A 13 41.387 -2.285 -0.516 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE A 13 41.505 -1.240 -0.228 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE A 13 40.455 -2.398 -1.069 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE A 13 42.538 -2.688 -1.405 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE A 13 42.934 -3.628 -1.018 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE A 13 42.050 -2.785 -2.771 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE A 13 42.912 -2.077 -3.629 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE A 13 43.640 -2.792 -4.016 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE A 13 42.130 -1.565 -4.754 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE A 13 41.857 -0.244 -5.019 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE A 13 42.247 0.828 -4.306 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE A 13 41.797 1.951 -4.861 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE A 13 42.069 2.871 -4.343 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE A 13 41.056 2.110 -5.967 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE A 13 40.680 1.011 -6.660 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE A 13 39.942 1.171 -7.761 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE A 13 39.650 0.365 -8.294 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE A 13 39.679 2.100 -8.060 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE A 13 41.095 -0.242 -6.174 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE A 13 40.891 -1.537 -6.630 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE A 13 41.522 -2.281 -5.755 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE A 13 41.560 -3.359 -5.816 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE A 13 43.561 -0.992 -2.778 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE A 13 42.917 -0.115 -2.683 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE A 13 44.826 -0.685 -3.332 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE A 13 45.047 0.206 -3.063 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE A 13 43.706 -1.703 -1.434 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE A 13 43.667 -1.013 -0.593 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE A 13 44.950 -2.383 -1.319 1.00 0.00 A X-PLOR>ATOM 425 P ADE A 14 45.364 -3.045 0.085 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE A 14 44.955 -4.472 0.037 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE A 14 46.779 -2.698 0.373 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE A 14 44.434 -2.303 1.146 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE A 14 44.959 -1.297 2.008 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE A 14 45.744 -1.722 2.634 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE A 14 44.167 -0.909 2.647 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE A 14 45.533 -0.161 1.194 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE A 14 46.119 -0.593 0.383 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE A 14 44.455 0.696 0.740 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE A 14 44.919 2.031 0.647 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE A 14 44.828 2.325 -0.400 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE A 14 44.027 2.883 1.431 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE A 14 42.975 3.623 0.946 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE A 14 42.558 3.709 -0.331 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE A 14 41.507 4.522 -0.429 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE A 14 41.106 4.648 -1.435 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE A 14 40.874 5.206 0.533 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE A 14 41.319 5.098 1.806 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE A 14 40.687 5.782 2.763 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE A 14 41.001 5.717 3.721 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE A 14 39.896 6.365 2.530 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE A 14 42.428 4.265 2.043 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE A 14 43.121 3.936 3.200 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE A 14 44.056 3.117 2.784 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE A 14 44.784 2.668 3.445 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE A 14 46.373 2.062 1.125 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE A 14 46.574 2.936 1.747 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE A 14 47.218 1.990 -0.007 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE A 14 47.201 2.848 -0.431 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE A 14 46.453 0.783 1.952 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE A 14 46.124 0.927 2.980 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE A 14 47.777 0.271 2.029 1.00 0.00 A X-PLOR>ATOM 458 P CYT A 15 48.115 -0.906 3.071 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT A 15 48.131 -2.181 2.310 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT A 15 47.217 -0.762 4.244 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT A 15 49.605 -0.591 3.539 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT A 15 50.164 0.709 3.373 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT A 15 50.532 0.824 2.353 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT A 15 50.993 0.846 4.066 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT A 15 49.118 1.763 3.646 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT A 15 48.611 1.974 2.704 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT A 15 48.229 1.273 4.689 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT A 15 48.314 2.110 5.824 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT A 15 47.421 2.736 5.828 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT A 15 48.285 1.265 7.028 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT A 15 47.209 1.285 7.871 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT A 15 46.362 1.933 7.648 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT A 15 49.379 0.440 7.298 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT A 15 50.340 0.443 6.514 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT A 15 49.362 -0.339 8.404 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT A 15 48.308 -0.313 9.222 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT A 15 48.335 -1.098 10.301 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT A 15 47.553 -1.103 10.941 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT A 15 49.137 -1.687 10.479 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT A 15 47.178 0.519 8.970 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT A 15 46.322 0.531 9.644 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT A 15 49.592 2.930 5.674 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT A 15 50.465 2.389 6.044 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT A 15 49.406 4.177 6.316 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT A 15 49.171 3.996 7.226 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT A 15 49.660 3.092 4.160 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT A 15 50.672 3.280 3.804 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT A 15 48.873 4.186 3.703 1.00 0.00 A X-PLOR>ATOM 489 P CYT A 16 49.152 4.816 2.251 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT A 16 47.848 4.903 1.546 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT A 16 49.976 6.039 2.424 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT A 16 50.040 3.715 1.518 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT A 16 49.810 3.379 0.153 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT A 16 49.343 4.220 -0.359 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT A 16 49.150 2.515 0.092 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT A 16 51.117 3.047 -0.527 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT A 16 51.837 3.818 -0.252 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT A 16 51.519 1.706 -0.128 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT A 16 51.534 0.854 -1.257 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT A 16 52.579 0.708 -1.534 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT A 16 50.979 -0.450 -0.862 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT A 16 50.321 -1.233 -1.768 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT A 16 50.204 -0.887 -2.795 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT A 16 51.137 -0.877 0.458 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT A 16 51.738 -0.144 1.257 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT A 16 50.631 -2.075 0.830 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT A 16 49.990 -2.834 -0.062 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT A 16 49.508 -4.009 0.348 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT A 16 49.018 -4.608 -0.301 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT A 16 49.634 -4.299 1.307 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT A 16 49.815 -2.422 -1.415 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT A 16 49.289 -3.050 -2.135 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT A 16 50.741 1.560 -2.352 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT A 16 49.669 1.373 -2.259 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT A 16 51.259 1.167 -3.609 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT A 16 51.081 1.878 -4.225 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT A 16 51.063 3.017 -2.051 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT A 16 50.313 3.703 -2.442 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT A 16 52.302 3.420 -2.624 1.00 0.00 A X-PLOR>ATOM 520 P CYT A 17 52.636 4.984 -2.780 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT A 17 52.311 5.639 -1.488 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT A 17 52.002 5.473 -4.031 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT A 17 54.217 5.023 -2.973 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT A 17 54.826 4.487 -4.144 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT A 17 55.910 4.561 -4.062 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT A 17 54.497 5.045 -5.019 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT A 17 54.438 3.037 -4.313 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT A 17 53.379 2.946 -4.070 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT A 17 54.763 2.620 -5.667 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT A 17 55.304 1.312 -5.651 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT A 17 54.739 0.724 -6.375 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT A 17 56.698 1.382 -6.114 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT A 17 57.259 2.577 -6.471 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT A 17 56.666 3.489 -6.411 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT A 17 57.444 0.203 -6.183 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT A 17 56.909 -0.865 -5.852 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT A 17 58.727 0.257 -6.610 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT A 17 59.266 1.428 -6.957 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT A 17 60.534 1.433 -7.373 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT A 17 60.974 2.301 -7.644 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT A 17 61.054 0.569 -7.417 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT A 17 58.528 2.646 -6.895 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT A 17 58.978 3.597 -7.181 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT A 17 55.155 0.770 -4.230 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT A 17 55.989 0.121 -3.955 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT A 17 53.901 0.125 -4.124 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT A 17 53.427 0.288 -4.940 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT A 17 55.182 2.057 -3.416 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT A 17 56.195 2.396 -3.199 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT A 17 54.538 1.910 -2.156 1.00 0.00 A X-PLOR>ATOM 551 P URI A 18 55.372 1.374 -0.892 1.00 0.00 A X-PLOR>ATOM 552 O1P URI A 18 54.397 1.056 0.182 1.00 0.00 A X-PLOR>ATOM 553 O2P URI A 18 56.475 2.331 -0.621 1.00 0.00 A X-PLOR>ATOM 554 O5' URI A 18 56.010 0.007 -1.402 1.00 0.00 A X-PLOR>ATOM 555 C5' URI A 18 56.120 -1.118 -0.535 1.00 0.00 A X-PLOR>ATOM 556 H5' URI A 18 56.684 -1.910 -1.029 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI A 18 55.128 -1.491 -0.286 1.00 0.00 A X-PLOR>ATOM 558 C4' URI A 18 56.829 -0.724 0.739 1.00 0.00 A X-PLOR>ATOM 559 H4' URI A 18 56.331 0.164 1.131 1.00 0.00 A X-PLOR>ATOM 560 O4' URI A 18 56.806 -1.857 1.651 1.00 0.00 A X-PLOR>ATOM 561 C1' URI A 18 58.125 -2.304 1.896 1.00 0.00 A X-PLOR>ATOM 562 H1' URI A 18 58.399 -1.959 2.893 1.00 0.00 A X-PLOR>ATOM 563 N1 URI A 18 58.124 -3.773 1.904 1.00 0.00 A X-PLOR>ATOM 564 C6 URI A 18 57.041 -4.488 1.447 1.00 0.00 A X-PLOR>ATOM 565 H6 URI A 18 56.171 -3.946 1.076 1.00 0.00 A X-PLOR>ATOM 566 C2 URI A 18 59.250 -4.412 2.385 1.00 0.00 A X-PLOR>ATOM 567 O2 URI A 18 60.226 -3.809 2.799 1.00 0.00 A X-PLOR>ATOM 568 N3 URI A 18 59.193 -5.784 2.365 1.00 0.00 A X-PLOR>ATOM 569 H3 URI A 18 60.005 -6.274 2.711 1.00 0.00 A X-PLOR>ATOM 570 C4 URI A 18 58.145 -6.563 1.922 1.00 0.00 A X-PLOR>ATOM 571 O4 URI A 18 58.242 -7.790 1.963 1.00 0.00 A X-PLOR>ATOM 572 C5 URI A 18 57.018 -5.825 1.441 1.00 0.00 A X-PLOR>ATOM 573 H5 URI A 18 56.139 -6.353 1.071 1.00 0.00 A X-PLOR>ATOM 574 C2' URI A 18 59.008 -1.693 0.811 1.00 0.00 A X-PLOR>ATOM 575 H2' URI A 18 59.008 -2.299 -0.097 1.00 0.00 A X-PLOR>ATOM 576 O2' URI A 18 60.304 -1.498 1.342 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI A 18 60.631 -2.356 1.616 1.00 0.00 A X-PLOR>ATOM 578 C3' URI A 18 58.302 -0.365 0.573 1.00 0.00 A X-PLOR>ATOM 579 H3' URI A 18 58.508 0.048 -0.414 1.00 0.00 A X-PLOR>ATOM 580 O3' URI A 18 58.704 0.630 1.507 1.00 0.00 A X-PLOR>ATOM 581 P GUA A 19 59.360 1.999 0.979 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA A 19 59.165 3.021 2.039 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA A 19 58.858 2.261 -0.394 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA A 19 60.917 1.671 0.890 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA A 19 61.765 2.387 -0.003 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA A 19 61.455 3.432 -0.047 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA A 19 61.699 1.956 -1.001 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA A 19 63.197 2.314 0.469 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA A 19 63.574 3.336 0.537 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA A 19 63.231 1.595 1.734 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA A 19 63.995 0.415 1.594 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA A 19 64.966 0.605 2.053 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA A 19 63.339 -0.650 2.345 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA A 19 62.577 -0.502 3.480 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA A 19 62.299 0.663 4.103 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA A 19 61.540 0.485 5.173 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA A 19 61.168 1.539 5.912 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA A 19 61.466 2.469 5.653 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA A 19 60.588 1.404 6.728 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA A 19 61.090 -0.742 5.597 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA A 19 60.516 -0.766 6.427 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA A 19 61.364 -1.955 4.971 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA A 19 60.908 -3.006 5.439 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA A 19 62.177 -1.778 3.821 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA A 19 62.676 -2.708 2.919 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA A 19 63.357 -1.995 2.065 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA A 19 63.882 -2.419 1.222 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA A 19 64.110 0.140 0.098 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA A 19 63.241 -0.403 -0.281 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA A 19 65.329 -0.535 -0.146 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA A 19 65.657 -0.232 -0.992 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA A 19 64.144 1.558 -0.457 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA A 19 63.820 1.610 -1.496 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA A 19 65.454 2.113 -0.427 1.00 0.00 A X-PLOR>ATOM 615 P CYT A 20 66.456 1.855 -1.656 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT A 20 67.092 3.155 -1.992 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT A 20 65.722 1.105 -2.707 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT A 20 67.574 0.897 -1.048 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT A 20 68.955 1.242 -1.125 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT A 20 69.076 2.146 -1.722 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT A 20 69.512 0.431 -1.592 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT A 20 69.507 1.483 0.259 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT A 20 70.423 0.897 0.355 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT A 20 69.710 2.912 0.435 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT A 20 68.797 3.414 1.391 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT A 20 69.374 3.673 2.279 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT A 20 68.204 4.650 0.858 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT A 20 68.708 5.238 -0.268 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT A 20 69.561 4.787 -0.776 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT A 20 67.114 5.215 1.522 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT A 20 66.679 4.659 2.542 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT A 20 66.561 6.351 1.037 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT A 20 67.059 6.918 -0.064 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT A 20 66.481 8.036 -0.508 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT A 20 66.833 8.491 -1.338 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT A 20 65.692 8.429 -0.014 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT A 20 68.172 6.362 -0.761 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT A 20 68.570 6.834 -1.659 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT A 20 67.772 2.316 1.671 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT A 20 66.922 2.374 0.990 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT A 20 67.391 2.394 3.031 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT A 20 67.744 1.619 3.470 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT A 20 68.594 1.060 1.403 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT A 20 67.975 0.207 1.128 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT A 20 69.342 0.652 2.541 1.00 0.00 A X-PLOR>ATOM 646 P CYT A 21 70.028 -0.801 2.561 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT A 21 69.643 -1.491 1.304 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT A 21 69.733 -1.440 3.869 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT A 21 71.589 -0.491 2.496 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT A 21 72.413 -0.645 3.647 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT A 21 72.458 -1.698 3.930 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT A 21 71.999 -0.072 4.476 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT A 21 73.809 -0.149 3.357 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT A 21 74.295 0.049 4.313 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT A 21 74.497 -1.144 2.550 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT A 21 74.710 -0.640 1.245 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT A 21 75.780 -0.452 1.146 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT A 21 74.341 -1.686 0.280 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT A 21 75.006 -1.811 -0.908 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT A 21 75.820 -1.124 -1.144 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT A 21 73.295 -2.555 0.598 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT A 21 72.709 -2.416 1.681 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT A 21 72.949 -3.523 -0.282 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT A 21 73.606 -3.638 -1.439 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT A 21 73.232 -4.609 -2.276 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT A 21 73.708 -4.725 -3.159 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT A 21 72.475 -5.229 -2.025 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT A 21 74.676 -2.764 -1.789 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT A 21 75.205 -2.867 -2.737 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT A 21 73.887 0.639 1.112 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT A 21 72.870 0.432 0.772 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT A 21 74.578 1.532 0.260 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT A 21 74.995 2.190 0.817 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT A 21 73.036 1.793 2.760 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT A 21 73.883 1.142 2.550 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT A 21 75.050 1.905 2.863 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT A 21 75.440 1.519 3.650 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end X-PLOR> for $id in id (tag) loop fit ! Loop over residue tags. X-PLOR> X-PLOR> ! LSQ fitting using known coordinates. X-PLOR> coordinates fit selection=(byresidue (id $id) and not store1) end X-PLOR> X-PLOR> ! Store fitted template coordinates for this residue. X-PLOR> coordinates copy selection=(byresidue (id $id)) end X-PLOR> X-PLOR> end loop fit X-PLOR> set echo=on message=all end X-PLOR> X-PLOR> coordinates swap end X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> if ($image=1) then X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR> X-PLOR>! Establish the correct handedness of the structure. X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =11441.410 grad(E)=209.304 E(BOND)=2143.203 E(ANGL)=4080.691 | | E(DIHE)=0.000 E(IMPR)=1091.797 E(VDW )=58.634 E(CDIH)=561.655 | | E(NOE )=3371.642 E(PLAN)=133.788 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 11441.4 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 20283 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =21177.773 grad(E)=192.358 E(BOND)=2578.930 E(ANGL)=6373.789 | | E(DIHE)=0.000 E(IMPR)=1540.842 E(VDW )=243.239 E(CDIH)=929.176 | | E(NOE )=9126.009 E(PLAN)=385.788 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 21177.8 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10453 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39514.753 E(kin)=6162.309 temperature=3053.683 | | Etotal =33352.444 grad(E)=346.156 E(BOND)=2143.203 E(ANGL)=4080.691 | | E(DIHE)=0.000 E(IMPR)=1091.797 E(VDW )=65.133 E(CDIH)=22466.189 | | E(NOE )=3371.642 E(PLAN)=133.788 | ------------------------------------------------------------------------------- NBONDS: found 10418 intra-atom interactions NBONDS: found 10435 intra-atom interactions NBONDS: found 10460 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10427 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10372 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10195 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10128 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 9889 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9788 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9697 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9677 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18455.558 E(kin)=7677.266 temperature=3804.407 | | Etotal =10778.293 grad(E)=206.895 E(BOND)=2064.107 E(ANGL)=2989.682 | | E(DIHE)=0.000 E(IMPR)=1144.500 E(VDW )=42.353 E(CDIH)=421.364 | | E(NOE )=4014.695 E(PLAN)=101.592 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.28963 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9677 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18460.106 E(kin)=7677.266 temperature=3804.407 | | Etotal =10782.841 grad(E)=206.896 E(BOND)=2064.107 E(ANGL)=2989.682 | | E(DIHE)=0.000 E(IMPR)=1144.500 E(VDW )=46.901 E(CDIH)=421.364 | | E(NOE )=4014.695 E(PLAN)=101.592 | ------------------------------------------------------------------------------- NBONDS: found 9608 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9572 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9575 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9590 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9582 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9638 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13608.664 E(kin)=6764.171 temperature=3351.931 | | Etotal =6844.494 grad(E)=174.019 E(BOND)=1702.795 E(ANGL)=2317.286 | | E(DIHE)=0.000 E(IMPR)=750.699 E(VDW )=47.483 E(CDIH)=58.860 | | E(NOE )=1896.038 E(PLAN)=71.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.15584 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9638 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13613.765 E(kin)=6764.171 temperature=3351.931 | | Etotal =6849.594 grad(E)=174.020 E(BOND)=1702.795 E(ANGL)=2317.286 | | E(DIHE)=0.000 E(IMPR)=750.699 E(VDW )=52.584 E(CDIH)=58.860 | | E(NOE )=1896.038 E(PLAN)=71.333 | ------------------------------------------------------------------------------- NBONDS: found 9658 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9746 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9908 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9991 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11568.273 E(kin)=5647.877 temperature=2798.760 | | Etotal =5920.396 grad(E)=178.766 E(BOND)=1421.536 E(ANGL)=2480.767 | | E(DIHE)=0.000 E(IMPR)=664.322 E(VDW )=66.451 E(CDIH)=179.586 | | E(NOE )=1063.888 E(PLAN)=43.847 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982021 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10023 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11575.590 E(kin)=5647.877 temperature=2798.760 | | Etotal =5927.713 grad(E)=178.767 E(BOND)=1421.536 E(ANGL)=2480.767 | | E(DIHE)=0.000 E(IMPR)=664.322 E(VDW )=73.768 E(CDIH)=179.586 | | E(NOE )=1063.888 E(PLAN)=43.847 | ------------------------------------------------------------------------------- NBONDS: found 10056 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10131 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9976 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10980.218 E(kin)=5740.905 temperature=2844.859 | | Etotal =5239.313 grad(E)=149.265 E(BOND)=1314.058 E(ANGL)=2186.903 | | E(DIHE)=0.000 E(IMPR)=519.652 E(VDW )=73.660 E(CDIH)=35.909 | | E(NOE )=1070.878 E(PLAN)=38.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01602 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10011 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10988.339 E(kin)=5740.905 temperature=2844.859 | | Etotal =5247.435 grad(E)=149.266 E(BOND)=1314.058 E(ANGL)=2186.903 | | E(DIHE)=0.000 E(IMPR)=519.652 E(VDW )=81.781 E(CDIH)=35.909 | | E(NOE )=1070.878 E(PLAN)=38.254 | ------------------------------------------------------------------------------- NBONDS: found 9980 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 9965 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9920 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9878 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10774.271 E(kin)=5197.507 temperature=2575.583 | | Etotal =5576.765 grad(E)=166.972 E(BOND)=1482.545 E(ANGL)=2217.197 | | E(DIHE)=0.000 E(IMPR)=699.689 E(VDW )=77.201 E(CDIH)=73.371 | | E(NOE )=991.387 E(PLAN)=35.374 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.936576 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9826 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10782.766 E(kin)=5197.507 temperature=2575.583 | | Etotal =5585.259 grad(E)=166.972 E(BOND)=1482.545 E(ANGL)=2217.197 | | E(DIHE)=0.000 E(IMPR)=699.689 E(VDW )=85.696 E(CDIH)=73.371 | | E(NOE )=991.387 E(PLAN)=35.374 | ------------------------------------------------------------------------------- NBONDS: found 9788 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9750 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9615 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10655.112 E(kin)=5682.041 temperature=2815.690 | | Etotal =4973.071 grad(E)=163.695 E(BOND)=1444.090 E(ANGL)=1883.010 | | E(DIHE)=0.000 E(IMPR)=613.347 E(VDW )=77.715 E(CDIH)=34.442 | | E(NOE )=871.808 E(PLAN)=48.658 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04285 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9583 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10663.597 E(kin)=5682.041 temperature=2815.690 | | Etotal =4981.555 grad(E)=163.696 E(BOND)=1444.090 E(ANGL)=1883.010 | | E(DIHE)=0.000 E(IMPR)=613.347 E(VDW )=86.199 E(CDIH)=34.442 | | E(NOE )=871.808 E(PLAN)=48.658 | ------------------------------------------------------------------------------- NBONDS: found 9541 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9069 intra-atom interactions NBONDS: found 9037 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10153.066 E(kin)=5481.681 temperature=2716.403 | | Etotal =4671.386 grad(E)=165.395 E(BOND)=1345.354 E(ANGL)=2000.603 | | E(DIHE)=0.000 E(IMPR)=498.185 E(VDW )=62.466 E(CDIH)=43.808 | | E(NOE )=687.745 E(PLAN)=33.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02506 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9020 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10159.691 E(kin)=5481.681 temperature=2716.403 | | Etotal =4678.010 grad(E)=165.396 E(BOND)=1345.354 E(ANGL)=2000.603 | | E(DIHE)=0.000 E(IMPR)=498.185 E(VDW )=69.090 E(CDIH)=43.808 | | E(NOE )=687.745 E(PLAN)=33.225 | ------------------------------------------------------------------------------- NBONDS: found 8919 intra-atom interactions NBONDS: found 8852 intra-atom interactions NBONDS: found 8859 intra-atom interactions NBONDS: found 8840 intra-atom interactions NBONDS: found 8806 intra-atom interactions NBONDS: found 8762 intra-atom interactions NBONDS: found 8795 intra-atom interactions NBONDS: found 8780 intra-atom interactions NBONDS: found 8744 intra-atom interactions NBONDS: found 8750 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10269.801 E(kin)=5517.525 temperature=2734.165 | | Etotal =4752.276 grad(E)=165.230 E(BOND)=1443.713 E(ANGL)=1901.251 | | E(DIHE)=0.000 E(IMPR)=559.957 E(VDW )=62.914 E(CDIH)=19.373 | | E(NOE )=740.522 E(PLAN)=24.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05160 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8763 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10276.457 E(kin)=5517.525 temperature=2734.165 | | Etotal =4758.932 grad(E)=165.230 E(BOND)=1443.713 E(ANGL)=1901.251 | | E(DIHE)=0.000 E(IMPR)=559.957 E(VDW )=69.570 E(CDIH)=19.373 | | E(NOE )=740.522 E(PLAN)=24.547 | ------------------------------------------------------------------------------- NBONDS: found 8722 intra-atom interactions NBONDS: found 8696 intra-atom interactions NBONDS: found 8720 intra-atom interactions NBONDS: found 8738 intra-atom interactions NBONDS: found 8740 intra-atom interactions NBONDS: found 8737 intra-atom interactions NBONDS: found 8780 intra-atom interactions NBONDS: found 8799 intra-atom interactions NBONDS: found 8791 intra-atom interactions NBONDS: found 8817 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9747.480 E(kin)=5100.177 temperature=2527.352 | | Etotal =4647.304 grad(E)=161.641 E(BOND)=1223.930 E(ANGL)=2019.738 | | E(DIHE)=0.000 E(IMPR)=561.859 E(VDW )=87.693 E(CDIH)=17.801 | | E(NOE )=712.860 E(PLAN)=23.422 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991118 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8852 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9757.113 E(kin)=5100.177 temperature=2527.352 | | Etotal =4656.936 grad(E)=161.642 E(BOND)=1223.930 E(ANGL)=2019.738 | | E(DIHE)=0.000 E(IMPR)=561.859 E(VDW )=97.326 E(CDIH)=17.801 | | E(NOE )=712.860 E(PLAN)=23.422 | ------------------------------------------------------------------------------- NBONDS: found 8860 intra-atom interactions NBONDS: found 8870 intra-atom interactions NBONDS: found 8824 intra-atom interactions NBONDS: found 8783 intra-atom interactions NBONDS: found 8785 intra-atom interactions NBONDS: found 8788 intra-atom interactions NBONDS: found 8837 intra-atom interactions NBONDS: found 8800 intra-atom interactions NBONDS: found 8801 intra-atom interactions NBONDS: found 8863 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9669.056 E(kin)=5131.757 temperature=2543.001 | | Etotal =4537.299 grad(E)=150.435 E(BOND)=1211.937 E(ANGL)=1990.350 | | E(DIHE)=0.000 E(IMPR)=474.662 E(VDW )=93.237 E(CDIH)=19.809 | | E(NOE )=702.245 E(PLAN)=45.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01720 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8892 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9679.192 E(kin)=5131.757 temperature=2543.001 | | Etotal =4547.435 grad(E)=150.437 E(BOND)=1211.937 E(ANGL)=1990.350 | | E(DIHE)=0.000 E(IMPR)=474.662 E(VDW )=103.373 E(CDIH)=19.809 | | E(NOE )=702.245 E(PLAN)=45.059 | ------------------------------------------------------------------------------- NBONDS: found 8928 intra-atom interactions NBONDS: found 8941 intra-atom interactions NBONDS: found 8934 intra-atom interactions NBONDS: found 8904 intra-atom interactions NBONDS: found 8878 intra-atom interactions NBONDS: found 8866 intra-atom interactions NBONDS: found 8911 intra-atom interactions NBONDS: found 8923 intra-atom interactions NBONDS: found 8934 intra-atom interactions NBONDS: found 8898 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9710.647 E(kin)=4970.173 temperature=2462.929 | | Etotal =4740.474 grad(E)=152.639 E(BOND)=1292.362 E(ANGL)=1999.623 | | E(DIHE)=0.000 E(IMPR)=640.615 E(VDW )=87.955 E(CDIH)=25.798 | | E(NOE )=654.786 E(PLAN)=39.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00528 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8875 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9720.065 E(kin)=4970.173 temperature=2462.929 | | Etotal =4749.892 grad(E)=152.640 E(BOND)=1292.362 E(ANGL)=1999.623 | | E(DIHE)=0.000 E(IMPR)=640.615 E(VDW )=97.373 E(CDIH)=25.798 | | E(NOE )=654.786 E(PLAN)=39.335 | ------------------------------------------------------------------------------- NBONDS: found 8878 intra-atom interactions NBONDS: found 8910 intra-atom interactions NBONDS: found 8899 intra-atom interactions NBONDS: found 8890 intra-atom interactions NBONDS: found 8869 intra-atom interactions NBONDS: found 8852 intra-atom interactions NBONDS: found 8901 intra-atom interactions NBONDS: found 8905 intra-atom interactions NBONDS: found 8882 intra-atom interactions NBONDS: found 8840 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9566.285 E(kin)=4757.411 temperature=2357.497 | | Etotal =4808.874 grad(E)=160.369 E(BOND)=1380.208 E(ANGL)=2010.485 | | E(DIHE)=0.000 E(IMPR)=598.223 E(VDW )=82.936 E(CDIH)=26.675 | | E(NOE )=661.053 E(PLAN)=49.295 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982290 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8842 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9574.947 E(kin)=4757.411 temperature=2357.497 | | Etotal =4817.536 grad(E)=160.372 E(BOND)=1380.208 E(ANGL)=2010.485 | | E(DIHE)=0.000 E(IMPR)=598.223 E(VDW )=91.598 E(CDIH)=26.675 | | E(NOE )=661.053 E(PLAN)=49.295 | ------------------------------------------------------------------------------- NBONDS: found 8852 intra-atom interactions NBONDS: found 8838 intra-atom interactions NBONDS: found 8801 intra-atom interactions NBONDS: found 8793 intra-atom interactions NBONDS: found 8805 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8809 intra-atom interactions NBONDS: found 8762 intra-atom interactions NBONDS: found 8696 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9393.609 E(kin)=4625.088 temperature=2291.925 | | Etotal =4768.521 grad(E)=156.407 E(BOND)=1382.746 E(ANGL)=2110.136 | | E(DIHE)=0.000 E(IMPR)=483.446 E(VDW )=112.229 E(CDIH)=40.235 | | E(NOE )=593.748 E(PLAN)=45.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975287 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8692 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9405.755 E(kin)=4625.088 temperature=2291.925 | | Etotal =4780.667 grad(E)=156.409 E(BOND)=1382.746 E(ANGL)=2110.136 | | E(DIHE)=0.000 E(IMPR)=483.446 E(VDW )=124.375 E(CDIH)=40.235 | | E(NOE )=593.748 E(PLAN)=45.980 | ------------------------------------------------------------------------------- NBONDS: found 8680 intra-atom interactions NBONDS: found 8635 intra-atom interactions NBONDS: found 8600 intra-atom interactions NBONDS: found 8614 intra-atom interactions NBONDS: found 8616 intra-atom interactions NBONDS: found 8583 intra-atom interactions NBONDS: found 8558 intra-atom interactions NBONDS: found 8579 intra-atom interactions NBONDS: found 8529 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9183.115 E(kin)=4725.098 temperature=2341.485 | | Etotal =4458.016 grad(E)=153.939 E(BOND)=1285.409 E(ANGL)=1901.059 | | E(DIHE)=0.000 E(IMPR)=542.680 E(VDW )=119.020 E(CDIH)=29.641 | | E(NOE )=538.193 E(PLAN)=42.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01804 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8531 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9195.990 E(kin)=4725.098 temperature=2341.485 | | Etotal =4470.891 grad(E)=153.941 E(BOND)=1285.409 E(ANGL)=1901.059 | | E(DIHE)=0.000 E(IMPR)=542.680 E(VDW )=131.895 E(CDIH)=29.641 | | E(NOE )=538.193 E(PLAN)=42.014 | ------------------------------------------------------------------------------- NBONDS: found 8550 intra-atom interactions NBONDS: found 8539 intra-atom interactions NBONDS: found 8584 intra-atom interactions NBONDS: found 8536 intra-atom interactions NBONDS: found 8575 intra-atom interactions NBONDS: found 8608 intra-atom interactions NBONDS: found 8576 intra-atom interactions NBONDS: found 8607 intra-atom interactions NBONDS: found 8564 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8778.548 E(kin)=4592.461 temperature=2275.757 | | Etotal =4186.087 grad(E)=145.045 E(BOND)=1279.265 E(ANGL)=1793.263 | | E(DIHE)=0.000 E(IMPR)=491.392 E(VDW )=123.761 E(CDIH)=40.017 | | E(NOE )=431.196 E(PLAN)=27.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01145 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8559 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8791.947 E(kin)=4592.461 temperature=2275.757 | | Etotal =4199.487 grad(E)=145.047 E(BOND)=1279.265 E(ANGL)=1793.263 | | E(DIHE)=0.000 E(IMPR)=491.392 E(VDW )=137.160 E(CDIH)=40.017 | | E(NOE )=431.196 E(PLAN)=27.194 | ------------------------------------------------------------------------------- NBONDS: found 8593 intra-atom interactions NBONDS: found 8646 intra-atom interactions NBONDS: found 8630 intra-atom interactions NBONDS: found 8592 intra-atom interactions NBONDS: found 8569 intra-atom interactions NBONDS: found 8578 intra-atom interactions NBONDS: found 8574 intra-atom interactions NBONDS: found 8517 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8774.889 E(kin)=4560.597 temperature=2259.967 | | Etotal =4214.293 grad(E)=150.148 E(BOND)=1316.230 E(ANGL)=1729.912 | | E(DIHE)=0.000 E(IMPR)=451.286 E(VDW )=135.168 E(CDIH)=54.255 | | E(NOE )=500.865 E(PLAN)=26.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02726 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8518 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8789.415 E(kin)=4560.597 temperature=2259.967 | | Etotal =4228.818 grad(E)=150.151 E(BOND)=1316.230 E(ANGL)=1729.912 | | E(DIHE)=0.000 E(IMPR)=451.286 E(VDW )=149.694 E(CDIH)=54.255 | | E(NOE )=500.865 E(PLAN)=26.576 | ------------------------------------------------------------------------------- NBONDS: found 8454 intra-atom interactions NBONDS: found 8397 intra-atom interactions NBONDS: found 8382 intra-atom interactions NBONDS: found 8350 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8322 intra-atom interactions NBONDS: found 8296 intra-atom interactions NBONDS: found 8244 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8430.534 E(kin)=4245.734 temperature=2103.940 | | Etotal =4184.799 grad(E)=155.885 E(BOND)=1210.760 E(ANGL)=1820.012 | | E(DIHE)=0.000 E(IMPR)=513.134 E(VDW )=118.053 E(CDIH)=24.869 | | E(NOE )=458.652 E(PLAN)=39.320 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978577 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8260 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8442.999 E(kin)=4245.734 temperature=2103.940 | | Etotal =4197.264 grad(E)=155.886 E(BOND)=1210.760 E(ANGL)=1820.012 | | E(DIHE)=0.000 E(IMPR)=513.134 E(VDW )=130.518 E(CDIH)=24.869 | | E(NOE )=458.652 E(PLAN)=39.320 | ------------------------------------------------------------------------------- NBONDS: found 8256 intra-atom interactions NBONDS: found 8197 intra-atom interactions NBONDS: found 8195 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8092 intra-atom interactions NBONDS: found 8084 intra-atom interactions NBONDS: found 8074 intra-atom interactions NBONDS: found 8038 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8329.367 E(kin)=4256.850 temperature=2109.448 | | Etotal =4072.517 grad(E)=152.456 E(BOND)=1253.972 E(ANGL)=1621.991 | | E(DIHE)=0.000 E(IMPR)=562.804 E(VDW )=78.869 E(CDIH)=28.805 | | E(NOE )=486.629 E(PLAN)=39.446 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00450 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8037 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8337.172 E(kin)=4256.850 temperature=2109.448 | | Etotal =4080.322 grad(E)=152.457 E(BOND)=1253.972 E(ANGL)=1621.991 | | E(DIHE)=0.000 E(IMPR)=562.804 E(VDW )=86.674 E(CDIH)=28.805 | | E(NOE )=486.629 E(PLAN)=39.446 | ------------------------------------------------------------------------------- NBONDS: found 8017 intra-atom interactions NBONDS: found 7990 intra-atom interactions NBONDS: found 7960 intra-atom interactions NBONDS: found 7966 intra-atom interactions NBONDS: found 7999 intra-atom interactions NBONDS: found 8007 intra-atom interactions NBONDS: found 8004 intra-atom interactions NBONDS: found 8013 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8169.846 E(kin)=4127.081 temperature=2045.142 | | Etotal =4042.764 grad(E)=145.871 E(BOND)=1276.623 E(ANGL)=1636.708 | | E(DIHE)=0.000 E(IMPR)=463.448 E(VDW )=93.843 E(CDIH)=9.913 | | E(NOE )=539.837 E(PLAN)=22.392 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997630 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8005 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8179.288 E(kin)=4127.081 temperature=2045.142 | | Etotal =4052.207 grad(E)=145.869 E(BOND)=1276.623 E(ANGL)=1636.708 | | E(DIHE)=0.000 E(IMPR)=463.448 E(VDW )=103.285 E(CDIH)=9.913 | | E(NOE )=539.837 E(PLAN)=22.392 | ------------------------------------------------------------------------------- NBONDS: found 7959 intra-atom interactions NBONDS: found 8001 intra-atom interactions NBONDS: found 8045 intra-atom interactions NBONDS: found 7985 intra-atom interactions NBONDS: found 7999 intra-atom interactions NBONDS: found 8033 intra-atom interactions NBONDS: found 8024 intra-atom interactions NBONDS: found 8048 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7998.021 E(kin)=4007.018 temperature=1985.645 | | Etotal =3991.003 grad(E)=147.391 E(BOND)=1220.263 E(ANGL)=1600.157 | | E(DIHE)=0.000 E(IMPR)=487.427 E(VDW )=110.883 E(CDIH)=21.300 | | E(NOE )=525.905 E(PLAN)=25.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992823 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8076 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8009.389 E(kin)=4007.018 temperature=1985.645 | | Etotal =4002.371 grad(E)=147.395 E(BOND)=1220.263 E(ANGL)=1600.157 | | E(DIHE)=0.000 E(IMPR)=487.427 E(VDW )=122.251 E(CDIH)=21.300 | | E(NOE )=525.905 E(PLAN)=25.069 | ------------------------------------------------------------------------------- NBONDS: found 8099 intra-atom interactions NBONDS: found 8114 intra-atom interactions NBONDS: found 8101 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8152 intra-atom interactions NBONDS: found 8150 intra-atom interactions NBONDS: found 8132 intra-atom interactions NBONDS: found 8186 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7814.376 E(kin)=3945.426 temperature=1955.124 | | Etotal =3868.950 grad(E)=145.977 E(BOND)=1107.197 E(ANGL)=1626.228 | | E(DIHE)=0.000 E(IMPR)=485.549 E(VDW )=118.828 E(CDIH)=39.566 | | E(NOE )=467.144 E(PLAN)=24.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00263 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8163 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7826.429 E(kin)=3945.426 temperature=1955.124 | | Etotal =3881.002 grad(E)=145.980 E(BOND)=1107.197 E(ANGL)=1626.228 | | E(DIHE)=0.000 E(IMPR)=485.549 E(VDW )=130.881 E(CDIH)=39.566 | | E(NOE )=467.144 E(PLAN)=24.438 | ------------------------------------------------------------------------------- NBONDS: found 8160 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8224 intra-atom interactions NBONDS: found 8262 intra-atom interactions NBONDS: found 8257 intra-atom interactions NBONDS: found 8252 intra-atom interactions NBONDS: found 8264 intra-atom interactions NBONDS: found 8293 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7571.687 E(kin)=3887.021 temperature=1926.182 | | Etotal =3684.665 grad(E)=148.428 E(BOND)=1094.371 E(ANGL)=1521.327 | | E(DIHE)=0.000 E(IMPR)=514.153 E(VDW )=152.422 E(CDIH)=8.077 | | E(NOE )=363.710 E(PLAN)=30.604 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01378 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8308 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7587.420 E(kin)=3887.021 temperature=1926.182 | | Etotal =3700.398 grad(E)=148.430 E(BOND)=1094.371 E(ANGL)=1521.327 | | E(DIHE)=0.000 E(IMPR)=514.153 E(VDW )=168.155 E(CDIH)=8.077 | | E(NOE )=363.710 E(PLAN)=30.604 | ------------------------------------------------------------------------------- NBONDS: found 8324 intra-atom interactions NBONDS: found 8326 intra-atom interactions NBONDS: found 8255 intra-atom interactions NBONDS: found 8244 intra-atom interactions NBONDS: found 8253 intra-atom interactions NBONDS: found 8179 intra-atom interactions NBONDS: found 8198 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7282.539 E(kin)=3676.298 temperature=1821.760 | | Etotal =3606.240 grad(E)=138.908 E(BOND)=1106.134 E(ANGL)=1449.798 | | E(DIHE)=0.000 E(IMPR)=503.120 E(VDW )=130.566 E(CDIH)=12.000 | | E(NOE )=377.253 E(PLAN)=27.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984735 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8193 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7295.461 E(kin)=3676.298 temperature=1821.760 | | Etotal =3619.163 grad(E)=138.910 E(BOND)=1106.134 E(ANGL)=1449.798 | | E(DIHE)=0.000 E(IMPR)=503.120 E(VDW )=143.489 E(CDIH)=12.000 | | E(NOE )=377.253 E(PLAN)=27.370 | ------------------------------------------------------------------------------- NBONDS: found 8159 intra-atom interactions NBONDS: found 8123 intra-atom interactions NBONDS: found 8120 intra-atom interactions NBONDS: found 8133 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8057 intra-atom interactions NBONDS: found 8052 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7206.992 E(kin)=3649.376 temperature=1808.419 | | Etotal =3557.616 grad(E)=142.550 E(BOND)=988.944 E(ANGL)=1594.621 | | E(DIHE)=0.000 E(IMPR)=443.498 E(VDW )=141.574 E(CDIH)=40.009 | | E(NOE )=313.912 E(PLAN)=35.058 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00468 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8081 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7221.040 E(kin)=3649.376 temperature=1808.419 | | Etotal =3571.664 grad(E)=142.552 E(BOND)=988.944 E(ANGL)=1594.621 | | E(DIHE)=0.000 E(IMPR)=443.498 E(VDW )=155.622 E(CDIH)=40.009 | | E(NOE )=313.912 E(PLAN)=35.058 | ------------------------------------------------------------------------------- NBONDS: found 7998 intra-atom interactions NBONDS: found 7967 intra-atom interactions NBONDS: found 7937 intra-atom interactions NBONDS: found 7935 intra-atom interactions NBONDS: found 7908 intra-atom interactions NBONDS: found 7948 intra-atom interactions NBONDS: found 7923 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7079.426 E(kin)=3507.917 temperature=1738.320 | | Etotal =3571.508 grad(E)=138.896 E(BOND)=1099.214 E(ANGL)=1471.959 | | E(DIHE)=0.000 E(IMPR)=414.649 E(VDW )=154.932 E(CDIH)=29.147 | | E(NOE )=373.104 E(PLAN)=28.503 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993326 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7940 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7094.947 E(kin)=3507.917 temperature=1738.320 | | Etotal =3587.030 grad(E)=138.896 E(BOND)=1099.214 E(ANGL)=1471.959 | | E(DIHE)=0.000 E(IMPR)=414.649 E(VDW )=170.453 E(CDIH)=29.147 | | E(NOE )=373.104 E(PLAN)=28.503 | ------------------------------------------------------------------------------- NBONDS: found 7977 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7944 intra-atom interactions NBONDS: found 7924 intra-atom interactions NBONDS: found 7927 intra-atom interactions NBONDS: found 7970 intra-atom interactions NBONDS: found 7910 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6814.483 E(kin)=3293.789 temperature=1632.211 | | Etotal =3520.694 grad(E)=141.453 E(BOND)=1136.925 E(ANGL)=1447.791 | | E(DIHE)=0.000 E(IMPR)=385.543 E(VDW )=152.108 E(CDIH)=18.818 | | E(NOE )=332.567 E(PLAN)=46.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960124 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7923 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6829.551 E(kin)=3293.789 temperature=1632.211 | | Etotal =3535.762 grad(E)=141.456 E(BOND)=1136.925 E(ANGL)=1447.791 | | E(DIHE)=0.000 E(IMPR)=385.543 E(VDW )=167.176 E(CDIH)=18.818 | | E(NOE )=332.567 E(PLAN)=46.942 | ------------------------------------------------------------------------------- NBONDS: found 7921 intra-atom interactions NBONDS: found 7924 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7828 intra-atom interactions NBONDS: found 7833 intra-atom interactions NBONDS: found 7770 intra-atom interactions NBONDS: found 7717 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6625.110 E(kin)=3390.616 temperature=1680.193 | | Etotal =3234.494 grad(E)=137.076 E(BOND)=941.977 E(ANGL)=1430.290 | | E(DIHE)=0.000 E(IMPR)=395.504 E(VDW )=110.273 E(CDIH)=7.221 | | E(NOE )=303.662 E(PLAN)=45.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01830 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7704 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6635.723 E(kin)=3390.616 temperature=1680.193 | | Etotal =3245.107 grad(E)=137.080 E(BOND)=941.977 E(ANGL)=1430.290 | | E(DIHE)=0.000 E(IMPR)=395.504 E(VDW )=120.886 E(CDIH)=7.221 | | E(NOE )=303.662 E(PLAN)=45.566 | ------------------------------------------------------------------------------- NBONDS: found 7719 intra-atom interactions NBONDS: found 7706 intra-atom interactions NBONDS: found 7711 intra-atom interactions NBONDS: found 7693 intra-atom interactions NBONDS: found 7713 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7658 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6505.634 E(kin)=3199.430 temperature=1585.452 | | Etotal =3306.204 grad(E)=139.523 E(BOND)=939.584 E(ANGL)=1499.423 | | E(DIHE)=0.000 E(IMPR)=378.026 E(VDW )=105.132 E(CDIH)=19.716 | | E(NOE )=325.945 E(PLAN)=38.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990907 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7682 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6515.282 E(kin)=3199.430 temperature=1585.452 | | Etotal =3315.852 grad(E)=139.524 E(BOND)=939.584 E(ANGL)=1499.423 | | E(DIHE)=0.000 E(IMPR)=378.026 E(VDW )=114.780 E(CDIH)=19.716 | | E(NOE )=325.945 E(PLAN)=38.379 | ------------------------------------------------------------------------------- NBONDS: found 7633 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7614 intra-atom interactions NBONDS: found 7633 intra-atom interactions NBONDS: found 7558 intra-atom interactions NBONDS: found 7487 intra-atom interactions NBONDS: found 7492 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6207.694 E(kin)=3293.585 temperature=1632.110 | | Etotal =2914.109 grad(E)=131.394 E(BOND)=936.527 E(ANGL)=1222.908 | | E(DIHE)=0.000 E(IMPR)=350.216 E(VDW )=80.034 E(CDIH)=15.698 | | E(NOE )=282.559 E(PLAN)=26.167 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05297 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7531 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6214.467 E(kin)=3293.585 temperature=1632.110 | | Etotal =2920.882 grad(E)=131.398 E(BOND)=936.527 E(ANGL)=1222.908 | | E(DIHE)=0.000 E(IMPR)=350.216 E(VDW )=86.807 E(CDIH)=15.698 | | E(NOE )=282.559 E(PLAN)=26.167 | ------------------------------------------------------------------------------- NBONDS: found 7570 intra-atom interactions NBONDS: found 7578 intra-atom interactions NBONDS: found 7550 intra-atom interactions NBONDS: found 7566 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7566 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5922.687 E(kin)=3027.201 temperature=1500.105 | | Etotal =2895.485 grad(E)=128.515 E(BOND)=924.207 E(ANGL)=1235.213 | | E(DIHE)=0.000 E(IMPR)=314.820 E(VDW )=99.245 E(CDIH)=2.762 | | E(NOE )=293.880 E(PLAN)=25.358 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00007 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7617 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5931.480 E(kin)=3027.201 temperature=1500.105 | | Etotal =2904.278 grad(E)=128.515 E(BOND)=924.207 E(ANGL)=1235.213 | | E(DIHE)=0.000 E(IMPR)=314.820 E(VDW )=108.038 E(CDIH)=2.762 | | E(NOE )=293.880 E(PLAN)=25.358 | ------------------------------------------------------------------------------- NBONDS: found 7610 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7675 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5761.647 E(kin)=2981.860 temperature=1477.637 | | Etotal =2779.788 grad(E)=129.115 E(BOND)=850.144 E(ANGL)=1197.229 | | E(DIHE)=0.000 E(IMPR)=323.696 E(VDW )=124.792 E(CDIH)=4.482 | | E(NOE )=263.399 E(PLAN)=16.047 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01906 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7690 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5772.692 E(kin)=2981.860 temperature=1477.637 | | Etotal =2790.832 grad(E)=129.121 E(BOND)=850.144 E(ANGL)=1197.229 | | E(DIHE)=0.000 E(IMPR)=323.696 E(VDW )=135.836 E(CDIH)=4.482 | | E(NOE )=263.399 E(PLAN)=16.047 | ------------------------------------------------------------------------------- NBONDS: found 7708 intra-atom interactions NBONDS: found 7687 intra-atom interactions NBONDS: found 7684 intra-atom interactions NBONDS: found 7684 intra-atom interactions NBONDS: found 7723 intra-atom interactions NBONDS: found 7702 intra-atom interactions NBONDS: found 7728 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5730.113 E(kin)=2765.290 temperature=1370.317 | | Etotal =2964.823 grad(E)=134.338 E(BOND)=876.830 E(ANGL)=1288.337 | | E(DIHE)=0.000 E(IMPR)=362.471 E(VDW )=154.104 E(CDIH)=13.053 | | E(NOE )=252.405 E(PLAN)=17.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978798 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7736 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5744.316 E(kin)=2765.290 temperature=1370.317 | | Etotal =2979.026 grad(E)=134.338 E(BOND)=876.830 E(ANGL)=1288.337 | | E(DIHE)=0.000 E(IMPR)=362.471 E(VDW )=168.307 E(CDIH)=13.053 | | E(NOE )=252.405 E(PLAN)=17.623 | ------------------------------------------------------------------------------- NBONDS: found 7696 intra-atom interactions NBONDS: found 7669 intra-atom interactions NBONDS: found 7663 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7663 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7640 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5449.897 E(kin)=2730.625 temperature=1353.139 | | Etotal =2719.272 grad(E)=127.342 E(BOND)=867.977 E(ANGL)=1163.124 | | E(DIHE)=0.000 E(IMPR)=316.764 E(VDW )=111.491 E(CDIH)=4.575 | | E(NOE )=237.883 E(PLAN)=17.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00233 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7656 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5459.411 E(kin)=2730.625 temperature=1353.139 | | Etotal =2728.786 grad(E)=127.343 E(BOND)=867.977 E(ANGL)=1163.124 | | E(DIHE)=0.000 E(IMPR)=316.764 E(VDW )=121.006 E(CDIH)=4.575 | | E(NOE )=237.883 E(PLAN)=17.457 | ------------------------------------------------------------------------------- NBONDS: found 7665 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7725 intra-atom interactions NBONDS: found 7693 intra-atom interactions NBONDS: found 7667 intra-atom interactions NBONDS: found 7641 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5346.178 E(kin)=2629.827 temperature=1303.190 | | Etotal =2716.351 grad(E)=120.373 E(BOND)=808.046 E(ANGL)=1163.861 | | E(DIHE)=0.000 E(IMPR)=325.302 E(VDW )=116.202 E(CDIH)=6.214 | | E(NOE )=276.921 E(PLAN)=19.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00245 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7641 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5355.987 E(kin)=2629.827 temperature=1303.190 | | Etotal =2726.159 grad(E)=120.374 E(BOND)=808.046 E(ANGL)=1163.861 | | E(DIHE)=0.000 E(IMPR)=325.302 E(VDW )=126.011 E(CDIH)=6.214 | | E(NOE )=276.921 E(PLAN)=19.805 | ------------------------------------------------------------------------------- NBONDS: found 7636 intra-atom interactions NBONDS: found 7639 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7559 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5074.615 E(kin)=2525.972 temperature=1251.725 | | Etotal =2548.642 grad(E)=119.126 E(BOND)=721.191 E(ANGL)=1138.961 | | E(DIHE)=0.000 E(IMPR)=325.839 E(VDW )=120.520 E(CDIH)=7.541 | | E(NOE )=212.320 E(PLAN)=22.270 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00138 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7557 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5084.832 E(kin)=2525.972 temperature=1251.725 | | Etotal =2558.859 grad(E)=119.125 E(BOND)=721.191 E(ANGL)=1138.961 | | E(DIHE)=0.000 E(IMPR)=325.839 E(VDW )=130.737 E(CDIH)=7.541 | | E(NOE )=212.320 E(PLAN)=22.270 | ------------------------------------------------------------------------------- NBONDS: found 7509 intra-atom interactions NBONDS: found 7489 intra-atom interactions NBONDS: found 7417 intra-atom interactions NBONDS: found 7387 intra-atom interactions NBONDS: found 7382 intra-atom interactions NBONDS: found 7402 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4927.942 E(kin)=2385.460 temperature=1182.096 | | Etotal =2542.482 grad(E)=121.338 E(BOND)=813.407 E(ANGL)=1080.487 | | E(DIHE)=0.000 E(IMPR)=298.893 E(VDW )=105.561 E(CDIH)=9.529 | | E(NOE )=207.316 E(PLAN)=27.288 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985080 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7421 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4936.554 E(kin)=2385.460 temperature=1182.096 | | Etotal =2551.094 grad(E)=121.344 E(BOND)=813.407 E(ANGL)=1080.487 | | E(DIHE)=0.000 E(IMPR)=298.893 E(VDW )=114.172 E(CDIH)=9.529 | | E(NOE )=207.316 E(PLAN)=27.288 | ------------------------------------------------------------------------------- NBONDS: found 7444 intra-atom interactions NBONDS: found 7437 intra-atom interactions NBONDS: found 7477 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7425 intra-atom interactions NBONDS: found 7411 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4720.639 E(kin)=2363.015 temperature=1170.973 | | Etotal =2357.624 grad(E)=117.063 E(BOND)=735.768 E(ANGL)=958.278 | | E(DIHE)=0.000 E(IMPR)=303.673 E(VDW )=138.112 E(CDIH)=9.331 | | E(NOE )=190.238 E(PLAN)=22.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01824 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7411 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4732.344 E(kin)=2363.015 temperature=1170.973 | | Etotal =2369.329 grad(E)=117.068 E(BOND)=735.768 E(ANGL)=958.278 | | E(DIHE)=0.000 E(IMPR)=303.673 E(VDW )=149.817 E(CDIH)=9.331 | | E(NOE )=190.238 E(PLAN)=22.224 | ------------------------------------------------------------------------------- NBONDS: found 7407 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7363 intra-atom interactions NBONDS: found 7377 intra-atom interactions NBONDS: found 7372 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4585.700 E(kin)=2232.519 temperature=1106.307 | | Etotal =2353.181 grad(E)=118.838 E(BOND)=742.948 E(ANGL)=963.903 | | E(DIHE)=0.000 E(IMPR)=283.385 E(VDW )=127.774 E(CDIH)=7.264 | | E(NOE )=205.003 E(PLAN)=22.903 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00573 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7387 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4596.704 E(kin)=2232.519 temperature=1106.307 | | Etotal =2364.185 grad(E)=118.838 E(BOND)=742.948 E(ANGL)=963.903 | | E(DIHE)=0.000 E(IMPR)=283.385 E(VDW )=138.778 E(CDIH)=7.264 | | E(NOE )=205.003 E(PLAN)=22.903 | ------------------------------------------------------------------------------- NBONDS: found 7382 intra-atom interactions NBONDS: found 7397 intra-atom interactions NBONDS: found 7393 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7378 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4383.587 E(kin)=2051.022 temperature=1016.368 | | Etotal =2332.564 grad(E)=114.957 E(BOND)=684.591 E(ANGL)=1042.761 | | E(DIHE)=0.000 E(IMPR)=258.355 E(VDW )=120.653 E(CDIH)=5.762 | | E(NOE )=199.769 E(PLAN)=20.673 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967969 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7363 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4393.425 E(kin)=2051.022 temperature=1016.368 | | Etotal =2342.403 grad(E)=114.958 E(BOND)=684.591 E(ANGL)=1042.761 | | E(DIHE)=0.000 E(IMPR)=258.355 E(VDW )=130.492 E(CDIH)=5.762 | | E(NOE )=199.769 E(PLAN)=20.673 | ------------------------------------------------------------------------------- NBONDS: found 7367 intra-atom interactions NBONDS: found 7336 intra-atom interactions NBONDS: found 7312 intra-atom interactions NBONDS: found 7253 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4217.130 E(kin)=2046.855 temperature=1014.302 | | Etotal =2170.276 grad(E)=111.882 E(BOND)=649.682 E(ANGL)=877.143 | | E(DIHE)=0.000 E(IMPR)=267.476 E(VDW )=147.326 E(CDIH)=11.375 | | E(NOE )=193.620 E(PLAN)=23.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01430 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7274 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4229.615 E(kin)=2046.855 temperature=1014.302 | | Etotal =2182.761 grad(E)=111.900 E(BOND)=649.682 E(ANGL)=877.143 | | E(DIHE)=0.000 E(IMPR)=267.476 E(VDW )=159.811 E(CDIH)=11.375 | | E(NOE )=193.620 E(PLAN)=23.654 | ------------------------------------------------------------------------------- NBONDS: found 7311 intra-atom interactions NBONDS: found 7349 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7385 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4011.553 E(kin)=1920.809 temperature=951.841 | | Etotal =2090.744 grad(E)=112.437 E(BOND)=614.011 E(ANGL)=829.418 | | E(DIHE)=0.000 E(IMPR)=273.766 E(VDW )=161.470 E(CDIH)=20.408 | | E(NOE )=159.800 E(PLAN)=31.872 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00194 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7377 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4025.176 E(kin)=1920.809 temperature=951.841 | | Etotal =2104.368 grad(E)=112.446 E(BOND)=614.011 E(ANGL)=829.418 | | E(DIHE)=0.000 E(IMPR)=273.766 E(VDW )=175.093 E(CDIH)=20.408 | | E(NOE )=159.800 E(PLAN)=31.872 | ------------------------------------------------------------------------------- NBONDS: found 7393 intra-atom interactions NBONDS: found 7363 intra-atom interactions NBONDS: found 7343 intra-atom interactions NBONDS: found 7355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3803.981 E(kin)=1796.019 temperature=890.003 | | Etotal =2007.961 grad(E)=109.621 E(BOND)=594.675 E(ANGL)=823.851 | | E(DIHE)=0.000 E(IMPR)=260.123 E(VDW )=123.997 E(CDIH)=2.251 | | E(NOE )=167.678 E(PLAN)=35.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988892 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7348 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3813.188 E(kin)=1796.019 temperature=890.003 | | Etotal =2017.169 grad(E)=109.622 E(BOND)=594.675 E(ANGL)=823.851 | | E(DIHE)=0.000 E(IMPR)=260.123 E(VDW )=133.205 E(CDIH)=2.251 | | E(NOE )=167.678 E(PLAN)=35.387 | ------------------------------------------------------------------------------- NBONDS: found 7323 intra-atom interactions NBONDS: found 7322 intra-atom interactions NBONDS: found 7302 intra-atom interactions NBONDS: found 7290 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3580.095 E(kin)=1717.677 temperature=851.181 | | Etotal =1862.418 grad(E)=103.612 E(BOND)=577.565 E(ANGL)=745.999 | | E(DIHE)=0.000 E(IMPR)=222.502 E(VDW )=113.473 E(CDIH)=5.906 | | E(NOE )=175.671 E(PLAN)=21.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00139 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7269 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3588.357 E(kin)=1717.677 temperature=851.181 | | Etotal =1870.680 grad(E)=103.611 E(BOND)=577.565 E(ANGL)=745.999 | | E(DIHE)=0.000 E(IMPR)=222.502 E(VDW )=121.735 E(CDIH)=5.906 | | E(NOE )=175.671 E(PLAN)=21.303 | ------------------------------------------------------------------------------- NBONDS: found 7299 intra-atom interactions NBONDS: found 7262 intra-atom interactions NBONDS: found 7283 intra-atom interactions NBONDS: found 7358 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3406.608 E(kin)=1658.577 temperature=821.895 | | Etotal =1748.031 grad(E)=96.773 E(BOND)=478.226 E(ANGL)=761.739 | | E(DIHE)=0.000 E(IMPR)=179.830 E(VDW )=138.343 E(CDIH)=7.185 | | E(NOE )=164.453 E(PLAN)=18.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02737 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3417.391 E(kin)=1658.577 temperature=821.895 | | Etotal =1758.814 grad(E)=96.779 E(BOND)=478.226 E(ANGL)=761.739 | | E(DIHE)=0.000 E(IMPR)=179.830 E(VDW )=149.126 E(CDIH)=7.185 | | E(NOE )=164.453 E(PLAN)=18.254 | ------------------------------------------------------------------------------- NBONDS: found 7350 intra-atom interactions NBONDS: found 7302 intra-atom interactions NBONDS: found 7388 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3257.643 E(kin)=1556.064 temperature=771.095 | | Etotal =1701.578 grad(E)=98.810 E(BOND)=516.316 E(ANGL)=731.867 | | E(DIHE)=0.000 E(IMPR)=172.149 E(VDW )=121.491 E(CDIH)=0.460 | | E(NOE )=141.903 E(PLAN)=17.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02813 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7382 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3266.643 E(kin)=1556.064 temperature=771.095 | | Etotal =1710.579 grad(E)=98.812 E(BOND)=516.316 E(ANGL)=731.867 | | E(DIHE)=0.000 E(IMPR)=172.149 E(VDW )=130.491 E(CDIH)=0.460 | | E(NOE )=141.903 E(PLAN)=17.391 | ------------------------------------------------------------------------------- NBONDS: found 7395 intra-atom interactions NBONDS: found 7402 intra-atom interactions NBONDS: found 7408 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3043.804 E(kin)=1390.822 temperature=689.211 | | Etotal =1652.982 grad(E)=95.792 E(BOND)=443.273 E(ANGL)=717.036 | | E(DIHE)=0.000 E(IMPR)=209.084 E(VDW )=129.112 E(CDIH)=1.577 | | E(NOE )=135.335 E(PLAN)=17.566 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984587 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7410 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3053.275 E(kin)=1390.822 temperature=689.211 | | Etotal =1662.453 grad(E)=95.790 E(BOND)=443.273 E(ANGL)=717.036 | | E(DIHE)=0.000 E(IMPR)=209.084 E(VDW )=138.583 E(CDIH)=1.577 | | E(NOE )=135.335 E(PLAN)=17.566 | ------------------------------------------------------------------------------- NBONDS: found 7386 intra-atom interactions NBONDS: found 7412 intra-atom interactions NBONDS: found 7396 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2867.506 E(kin)=1305.464 temperature=646.912 | | Etotal =1562.042 grad(E)=88.376 E(BOND)=429.804 E(ANGL)=649.802 | | E(DIHE)=0.000 E(IMPR)=170.448 E(VDW )=139.748 E(CDIH)=11.522 | | E(NOE )=146.508 E(PLAN)=14.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995249 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7400 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2878.502 E(kin)=1305.464 temperature=646.912 | | Etotal =1573.039 grad(E)=88.383 E(BOND)=429.804 E(ANGL)=649.802 | | E(DIHE)=0.000 E(IMPR)=170.448 E(VDW )=150.744 E(CDIH)=11.522 | | E(NOE )=146.508 E(PLAN)=14.210 | ------------------------------------------------------------------------------- NBONDS: found 7381 intra-atom interactions NBONDS: found 7397 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2683.405 E(kin)=1280.548 temperature=634.565 | | Etotal =1402.857 grad(E)=87.034 E(BOND)=375.981 E(ANGL)=573.355 | | E(DIHE)=0.000 E(IMPR)=168.543 E(VDW )=166.750 E(CDIH)=6.239 | | E(NOE )=99.962 E(PLAN)=12.027 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05761 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7485 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2695.864 E(kin)=1280.548 temperature=634.565 | | Etotal =1415.316 grad(E)=87.038 E(BOND)=375.981 E(ANGL)=573.355 | | E(DIHE)=0.000 E(IMPR)=168.543 E(VDW )=179.209 E(CDIH)=6.239 | | E(NOE )=99.962 E(PLAN)=12.027 | ------------------------------------------------------------------------------- NBONDS: found 7511 intra-atom interactions NBONDS: found 7516 intra-atom interactions NBONDS: found 7517 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2471.226 E(kin)=1154.187 temperature=571.948 | | Etotal =1317.039 grad(E)=80.963 E(BOND)=357.222 E(ANGL)=570.233 | | E(DIHE)=0.000 E(IMPR)=126.981 E(VDW )=146.313 E(CDIH)=1.169 | | E(NOE )=97.351 E(PLAN)=17.770 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03991 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7522 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2482.687 E(kin)=1154.187 temperature=571.948 | | Etotal =1328.500 grad(E)=80.976 E(BOND)=357.222 E(ANGL)=570.233 | | E(DIHE)=0.000 E(IMPR)=126.981 E(VDW )=157.774 E(CDIH)=1.169 | | E(NOE )=97.351 E(PLAN)=17.770 | ------------------------------------------------------------------------------- NBONDS: found 7575 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7580 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2265.143 E(kin)=1001.512 temperature=496.291 | | Etotal =1263.631 grad(E)=82.645 E(BOND)=345.768 E(ANGL)=481.925 | | E(DIHE)=0.000 E(IMPR)=167.609 E(VDW )=167.491 E(CDIH)=2.016 | | E(NOE )=84.461 E(PLAN)=14.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992583 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7584 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2277.640 E(kin)=1001.512 temperature=496.291 | | Etotal =1276.128 grad(E)=82.667 E(BOND)=345.768 E(ANGL)=481.925 | | E(DIHE)=0.000 E(IMPR)=167.609 E(VDW )=179.987 E(CDIH)=2.016 | | E(NOE )=84.461 E(PLAN)=14.361 | ------------------------------------------------------------------------------- NBONDS: found 7540 intra-atom interactions NBONDS: found 7472 intra-atom interactions NBONDS: found 7481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2080.172 E(kin)=919.333 temperature=455.568 | | Etotal =1160.839 grad(E)=75.571 E(BOND)=290.759 E(ANGL)=490.038 | | E(DIHE)=0.000 E(IMPR)=115.338 E(VDW )=145.802 E(CDIH)=0.462 | | E(NOE )=103.376 E(PLAN)=15.063 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01237 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7483 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2091.060 E(kin)=919.333 temperature=455.568 | | Etotal =1171.727 grad(E)=75.580 E(BOND)=290.759 E(ANGL)=490.038 | | E(DIHE)=0.000 E(IMPR)=115.338 E(VDW )=156.690 E(CDIH)=0.462 | | E(NOE )=103.376 E(PLAN)=15.063 | ------------------------------------------------------------------------------- NBONDS: found 7443 intra-atom interactions NBONDS: found 7465 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1896.914 E(kin)=830.329 temperature=411.463 | | Etotal =1066.585 grad(E)=72.147 E(BOND)=245.625 E(ANGL)=442.022 | | E(DIHE)=0.000 E(IMPR)=117.236 E(VDW )=157.328 E(CDIH)=2.028 | | E(NOE )=85.977 E(PLAN)=16.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02866 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7445 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1908.566 E(kin)=830.329 temperature=411.463 | | Etotal =1078.237 grad(E)=72.135 E(BOND)=245.625 E(ANGL)=442.022 | | E(DIHE)=0.000 E(IMPR)=117.236 E(VDW )=168.980 E(CDIH)=2.028 | | E(NOE )=85.977 E(PLAN)=16.370 | ------------------------------------------------------------------------------- NBONDS: found 7437 intra-atom interactions NBONDS: found 7423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1697.355 E(kin)=703.747 temperature=348.736 | | Etotal =993.608 grad(E)=67.917 E(BOND)=244.979 E(ANGL)=372.086 | | E(DIHE)=0.000 E(IMPR)=109.511 E(VDW )=151.628 E(CDIH)=0.507 | | E(NOE )=101.020 E(PLAN)=13.877 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996390 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7405 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1708.686 E(kin)=703.747 temperature=348.736 | | Etotal =1004.938 grad(E)=67.944 E(BOND)=244.979 E(ANGL)=372.086 | | E(DIHE)=0.000 E(IMPR)=109.511 E(VDW )=162.958 E(CDIH)=0.507 | | E(NOE )=101.020 E(PLAN)=13.877 | ------------------------------------------------------------------------------- NBONDS: found 7443 intra-atom interactions NBONDS: found 7481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1502.807 E(kin)=604.238 temperature=299.425 | | Etotal =898.569 grad(E)=62.550 E(BOND)=213.026 E(ANGL)=331.985 | | E(DIHE)=0.000 E(IMPR)=93.062 E(VDW )=163.938 E(CDIH)=0.705 | | E(NOE )=85.987 E(PLAN)=9.865 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998084 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> evaluate ($bath=$bath - $tempstep) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10) then X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell drop=10 nstep=600 nprint=25 end POWELL: number of degrees of freedom= 2031 --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =378.682 grad(E)=9.669 E(BOND)=13.779 E(ANGL)=109.360 | | E(DIHE)=0.000 E(IMPR)=21.962 E(VDW )=150.515 E(CDIH)=0.665 | | E(NOE )=71.375 E(PLAN)=11.027 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =338.530 grad(E)=3.216 E(BOND)=8.660 E(ANGL)=90.417 | | E(DIHE)=0.000 E(IMPR)=15.186 E(VDW )=147.438 E(CDIH)=0.583 | | E(NOE )=65.277 E(PLAN)=10.968 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =326.003 grad(E)=3.302 E(BOND)=7.964 E(ANGL)=85.720 | | E(DIHE)=0.000 E(IMPR)=13.370 E(VDW )=145.554 E(CDIH)=0.749 | | E(NOE )=62.107 E(PLAN)=10.540 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =318.106 grad(E)=2.474 E(BOND)=7.240 E(ANGL)=84.616 | | E(DIHE)=0.000 E(IMPR)=12.575 E(VDW )=142.947 E(CDIH)=0.590 | | E(NOE )=60.198 E(PLAN)=9.939 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =312.788 grad(E)=2.098 E(BOND)=7.343 E(ANGL)=83.404 | | E(DIHE)=0.000 E(IMPR)=12.302 E(VDW )=140.741 E(CDIH)=0.474 | | E(NOE )=59.063 E(PLAN)=9.460 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =309.190 grad(E)=1.322 E(BOND)=6.991 E(ANGL)=81.590 | | E(DIHE)=0.000 E(IMPR)=12.099 E(VDW )=141.524 E(CDIH)=0.557 | | E(NOE )=57.013 E(PLAN)=9.416 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =306.767 grad(E)=1.381 E(BOND)=6.582 E(ANGL)=80.708 | | E(DIHE)=0.000 E(IMPR)=11.881 E(VDW )=142.002 E(CDIH)=0.474 | | E(NOE )=55.555 E(PLAN)=9.564 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =304.887 grad(E)=1.015 E(BOND)=6.490 E(ANGL)=80.577 | | E(DIHE)=0.000 E(IMPR)=11.636 E(VDW )=141.230 E(CDIH)=0.426 | | E(NOE )=55.025 E(PLAN)=9.504 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =303.375 grad(E)=1.229 E(BOND)=6.537 E(ANGL)=80.863 | | E(DIHE)=0.000 E(IMPR)=11.230 E(VDW )=140.543 E(CDIH)=0.447 | | E(NOE )=54.374 E(PLAN)=9.381 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =302.092 grad(E)=1.286 E(BOND)=6.439 E(ANGL)=80.292 | | E(DIHE)=0.000 E(IMPR)=10.928 E(VDW )=140.879 E(CDIH)=0.517 | | E(NOE )=53.770 E(PLAN)=9.268 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =301.166 grad(E)=0.989 E(BOND)=6.421 E(ANGL)=80.030 | | E(DIHE)=0.000 E(IMPR)=10.930 E(VDW )=141.131 E(CDIH)=0.490 | | E(NOE )=53.132 E(PLAN)=9.032 | ------------------------------------------------------------------------------- NBONDS: found 7406 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =300.346 grad(E)=0.887 E(BOND)=6.393 E(ANGL)=79.819 | | E(DIHE)=0.000 E(IMPR)=10.737 E(VDW )=141.119 E(CDIH)=0.432 | | E(NOE )=52.905 E(PLAN)=8.941 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =299.775 grad(E)=0.776 E(BOND)=6.294 E(ANGL)=79.743 | | E(DIHE)=0.000 E(IMPR)=10.691 E(VDW )=141.030 E(CDIH)=0.393 | | E(NOE )=52.733 E(PLAN)=8.893 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =299.307 grad(E)=0.595 E(BOND)=6.310 E(ANGL)=79.499 | | E(DIHE)=0.000 E(IMPR)=10.750 E(VDW )=140.910 E(CDIH)=0.389 | | E(NOE )=52.637 E(PLAN)=8.811 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =298.885 grad(E)=0.694 E(BOND)=6.229 E(ANGL)=79.253 | | E(DIHE)=0.000 E(IMPR)=10.780 E(VDW )=140.802 E(CDIH)=0.356 | | E(NOE )=52.720 E(PLAN)=8.746 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =298.335 grad(E)=0.741 E(BOND)=6.140 E(ANGL)=79.142 | | E(DIHE)=0.000 E(IMPR)=10.811 E(VDW )=140.396 E(CDIH)=0.354 | | E(NOE )=52.774 E(PLAN)=8.719 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =297.801 grad(E)=0.807 E(BOND)=6.161 E(ANGL)=78.952 | | E(DIHE)=0.000 E(IMPR)=10.895 E(VDW )=139.998 E(CDIH)=0.430 | | E(NOE )=52.728 E(PLAN)=8.637 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =297.308 grad(E)=0.901 E(BOND)=5.990 E(ANGL)=78.853 | | E(DIHE)=0.000 E(IMPR)=10.870 E(VDW )=140.089 E(CDIH)=0.447 | | E(NOE )=52.506 E(PLAN)=8.552 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =296.945 grad(E)=0.610 E(BOND)=5.994 E(ANGL)=78.709 | | E(DIHE)=0.000 E(IMPR)=10.784 E(VDW )=140.064 E(CDIH)=0.391 | | E(NOE )=52.444 E(PLAN)=8.560 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =296.627 grad(E)=0.655 E(BOND)=6.036 E(ANGL)=78.587 | | E(DIHE)=0.000 E(IMPR)=10.728 E(VDW )=140.087 E(CDIH)=0.369 | | E(NOE )=52.261 E(PLAN)=8.559 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =296.305 grad(E)=0.638 E(BOND)=5.948 E(ANGL)=78.718 | | E(DIHE)=0.000 E(IMPR)=10.712 E(VDW )=140.257 E(CDIH)=0.333 | | E(NOE )=51.800 E(PLAN)=8.536 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =296.024 grad(E)=0.653 E(BOND)=5.923 E(ANGL)=78.828 | | E(DIHE)=0.000 E(IMPR)=10.821 E(VDW )=140.354 E(CDIH)=0.338 | | E(NOE )=51.330 E(PLAN)=8.430 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =295.807 grad(E)=0.462 E(BOND)=5.893 E(ANGL)=78.875 | | E(DIHE)=0.000 E(IMPR)=10.795 E(VDW )=140.306 E(CDIH)=0.333 | | E(NOE )=51.189 E(PLAN)=8.415 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =295.585 grad(E)=0.363 E(BOND)=5.905 E(ANGL)=78.859 | | E(DIHE)=0.000 E(IMPR)=10.727 E(VDW )=140.529 E(CDIH)=0.340 | | E(NOE )=50.873 E(PLAN)=8.350 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.191901E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.635 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.635438 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.308 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.308381 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.737 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.263 E(NOE)= 6.942 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.310 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.310 E(NOE)= 9.634 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 2 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 2 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.234137E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 2.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.083 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.829046E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.90512, angle 78.8593, dihedral 0, improper 10.7274, NOE 50.8731, c-dihedral 0.340015, planar 8.35049, VdW 140.529, total 295.585 RMSD: bond 1.919015E-03, angle 0.635438, dihedral 0, improper 0.308381, NOE 2.341371E-02, c-dihedral 8.29046E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 2, c-dihedral 0 Handedness -1, enantiomer discrimination 21177.8:11441.4 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 479.4112 s X-PLOR: entry time at 16:21:22 16-Aug-96 X-PLOR: exit time at 16:32:32 16-Aug-96