X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 17:43:02 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=25618.5488891602 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:17-Aug-96 17:39:33 created by user: COOR>ATOM 1 P GUA 1 11.723 6.308 6.799 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 10.581 6.680 7.742 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 = 2.8248 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7577 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2191 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3178 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1367 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3320 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5655 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3109 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6507 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9142 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3398 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6528 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8485 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4737 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2334 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3058 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7936 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0272 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7396 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2203 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0574 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 14867 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 15158 intra-atom interactions NBONDS: found 15286 intra-atom interactions NBONDS: found 15471 intra-atom interactions NBONDS: found 15684 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =125030.911 grad(E)=325.257 E(BOND)=13920.550 E(VDW )=10668.330 | | E(CDIH)=4807.274 E(NOE )=94971.447 E(PLAN)=663.310 | ------------------------------------------------------------------------------- NBONDS: found 15810 intra-atom interactions NBONDS: found 15884 intra-atom interactions NBONDS: found 15957 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =69402.502 grad(E)=168.983 E(BOND)=4800.353 E(VDW )=8538.624 | | E(CDIH)=3436.264 E(NOE )=52139.113 E(PLAN)=488.148 | ------------------------------------------------------------------------------- NBONDS: found 16066 intra-atom interactions NBONDS: found 16163 intra-atom interactions NBONDS: found 16221 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =51644.205 grad(E)=139.181 E(BOND)=3101.757 E(VDW )=7104.682 | | E(CDIH)=3041.464 E(NOE )=38112.690 E(PLAN)=283.612 | ------------------------------------------------------------------------------- NBONDS: found 16266 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =40402.082 grad(E)=125.928 E(BOND)=2073.299 E(VDW )=5317.696 | | E(CDIH)=2892.034 E(NOE )=29890.526 E(PLAN)=228.527 | ------------------------------------------------------------------------------- NBONDS: found 16249 intra-atom interactions NBONDS: found 16144 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =33696.179 grad(E)=80.027 E(BOND)=1796.314 E(VDW )=4080.401 | | E(CDIH)=2575.300 E(NOE )=25016.944 E(PLAN)=227.220 | ------------------------------------------------------------------------------- NBONDS: found 16070 intra-atom interactions NBONDS: found 16038 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =28467.342 grad(E)=76.752 E(BOND)=1097.591 E(VDW )=3811.664 | | E(CDIH)=2363.461 E(NOE )=20945.844 E(PLAN)=248.782 | ------------------------------------------------------------------------------- NBONDS: found 15970 intra-atom interactions NBONDS: found 15878 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =24821.884 grad(E)=57.067 E(BOND)=883.184 E(VDW )=3164.330 | | E(CDIH)=1998.136 E(NOE )=18523.568 E(PLAN)=252.665 | ------------------------------------------------------------------------------- NBONDS: found 15781 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =21776.099 grad(E)=55.617 E(BOND)=742.865 E(VDW )=2174.576 | | E(CDIH)=1708.032 E(NOE )=16875.299 E(PLAN)=275.327 | ------------------------------------------------------------------------------- NBONDS: found 15676 intra-atom interactions NBONDS: found 15590 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =19723.494 grad(E)=46.558 E(BOND)=577.566 E(VDW )=1679.851 | | E(CDIH)=1621.890 E(NOE )=15552.665 E(PLAN)=291.522 | ------------------------------------------------------------------------------- NBONDS: found 15530 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =18599.730 grad(E)=43.473 E(BOND)=378.822 E(VDW )=1539.486 | | E(CDIH)=1616.172 E(NOE )=14779.655 E(PLAN)=285.596 | ------------------------------------------------------------------------------- NBONDS: found 15410 intra-atom interactions NBONDS: found 15525 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =17648.074 grad(E)=37.821 E(BOND)=482.703 E(VDW )=1352.799 | | E(CDIH)=1364.404 E(NOE )=14176.586 E(PLAN)=271.582 | ------------------------------------------------------------------------------- NBONDS: found 15364 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15473 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16779.832 grad(E)=33.144 E(BOND)=376.034 E(VDW )=1295.621 | | E(CDIH)=1336.411 E(NOE )=13524.057 E(PLAN)=247.710 | ------------------------------------------------------------------------------- NBONDS: found 15403 intra-atom interactions NBONDS: found 15312 intra-atom interactions NBONDS: found 15369 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15830.874 grad(E)=36.684 E(BOND)=417.685 E(VDW )=1172.534 | | E(CDIH)=1202.904 E(NOE )=12792.292 E(PLAN)=245.458 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15525.290 grad(E)=23.576 E(BOND)=349.327 E(VDW )=1135.506 | | E(CDIH)=1151.483 E(NOE )=12639.598 E(PLAN)=249.376 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =15623.475 grad(E)=35.849 E(BOND)=349.380 E(VDW )=1135.456 | | E(CDIH)=1249.858 E(NOE )=12639.403 E(PLAN)=249.377 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =15525.071 grad(E)=23.591 E(BOND)=349.378 E(VDW )=1135.458 | | E(CDIH)=1151.448 E(NOE )=12639.409 E(PLAN)=249.377 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =15525.070 grad(E)=23.591 E(BOND)=349.378 E(VDW )=1135.458 | | E(CDIH)=1151.448 E(NOE )=12639.409 E(PLAN)=249.377 | ------------------------------------------------------------------------------- %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 15383 intra-atom interactions NBONDS: found 15282 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =113761.904 grad(E)=333.887 E(BOND)=12559.606 E(ANGL)=77170.045 | | E(VDW )=3304.504 E(CDIH)=2643.870 E(NOE )=17611.251 E(PLAN)=472.629 | ------------------------------------------------------------------------------- NBONDS: found 15281 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =79710.117 grad(E)=188.923 E(BOND)=4844.092 E(ANGL)=43122.235 | | E(VDW )=4614.440 E(CDIH)=3553.761 E(NOE )=23017.136 E(PLAN)=558.453 | ------------------------------------------------------------------------------- NBONDS: found 15284 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15226 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =62740.748 grad(E)=178.067 E(BOND)=4282.951 E(ANGL)=27682.675 | | E(VDW )=3977.211 E(CDIH)=3574.221 E(NOE )=22662.755 E(PLAN)=560.936 | ------------------------------------------------------------------------------- NBONDS: found 15166 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =55610.122 grad(E)=93.336 E(BOND)=3316.171 E(ANGL)=22779.534 | | E(VDW )=3805.663 E(CDIH)=3656.544 E(NOE )=21499.147 E(PLAN)=553.064 | ------------------------------------------------------------------------------- NBONDS: found 15049 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =51376.834 grad(E)=85.345 E(BOND)=2969.046 E(ANGL)=20586.859 | | E(VDW )=3505.501 E(CDIH)=3532.356 E(NOE )=20221.512 E(PLAN)=561.560 | ------------------------------------------------------------------------------- NBONDS: found 14962 intra-atom interactions NBONDS: found 14934 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =48128.042 grad(E)=58.659 E(BOND)=2563.644 E(ANGL)=18329.192 | | E(VDW )=3153.221 E(CDIH)=3502.038 E(NOE )=20017.472 E(PLAN)=562.474 | ------------------------------------------------------------------------------- NBONDS: found 14857 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =45886.758 grad(E)=61.670 E(BOND)=2342.966 E(ANGL)=16155.843 | | E(VDW )=2927.648 E(CDIH)=3520.370 E(NOE )=20369.559 E(PLAN)=570.373 | ------------------------------------------------------------------------------- NBONDS: found 14767 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =43788.729 grad(E)=52.603 E(BOND)=2064.456 E(ANGL)=14760.108 | | E(VDW )=2732.864 E(CDIH)=3503.092 E(NOE )=20152.802 E(PLAN)=575.406 | ------------------------------------------------------------------------------- NBONDS: found 14725 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =42241.583 grad(E)=48.271 E(BOND)=1871.031 E(ANGL)=14055.075 | | E(VDW )=2683.741 E(CDIH)=3474.598 E(NOE )=19595.566 E(PLAN)=561.573 | ------------------------------------------------------------------------------- NBONDS: found 14634 intra-atom interactions NBONDS: found 14599 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =41072.075 grad(E)=38.674 E(BOND)=1641.930 E(ANGL)=13392.636 | | E(VDW )=2752.481 E(CDIH)=3506.959 E(NOE )=19243.974 E(PLAN)=534.094 | ------------------------------------------------------------------------------- NBONDS: found 14537 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39675.077 grad(E)=46.177 E(BOND)=1588.216 E(ANGL)=13031.876 | | E(VDW )=2589.541 E(CDIH)=3519.120 E(NOE )=18440.244 E(PLAN)=506.080 | ------------------------------------------------------------------------------- NBONDS: found 14516 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38582.484 grad(E)=37.075 E(BOND)=1468.729 E(ANGL)=12748.362 | | E(VDW )=2445.958 E(CDIH)=3527.017 E(NOE )=17884.360 E(PLAN)=508.059 | ------------------------------------------------------------------------------- NBONDS: found 14419 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =37647.216 grad(E)=36.418 E(BOND)=1356.087 E(ANGL)=12375.703 | | E(VDW )=2264.372 E(CDIH)=3554.840 E(NOE )=17577.089 E(PLAN)=519.125 | ------------------------------------------------------------------------------- NBONDS: found 14345 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36728.450 grad(E)=39.830 E(BOND)=1276.160 E(ANGL)=11688.843 | | E(VDW )=2121.592 E(CDIH)=3585.536 E(NOE )=17522.549 E(PLAN)=533.771 | ------------------------------------------------------------------------------- NBONDS: found 14327 intra-atom interactions NBONDS: found 14294 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35614.885 grad(E)=36.796 E(BOND)=1238.406 E(ANGL)=10713.725 | | E(VDW )=2081.739 E(CDIH)=3614.030 E(NOE )=17423.772 E(PLAN)=543.214 | ------------------------------------------------------------------------------- NBONDS: found 14266 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =34665.026 grad(E)=33.067 E(BOND)=1268.117 E(ANGL)=10351.915 | | E(VDW )=2076.077 E(CDIH)=3618.775 E(NOE )=16831.845 E(PLAN)=518.297 | ------------------------------------------------------------------------------- NBONDS: found 14240 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34007.567 grad(E)=27.236 E(BOND)=1272.999 E(ANGL)=10117.016 | | E(VDW )=2025.050 E(CDIH)=3592.417 E(NOE )=16489.116 E(PLAN)=510.969 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =33505.083 grad(E)=27.876 E(BOND)=1230.512 E(ANGL)=10016.401 | | E(VDW )=1927.927 E(CDIH)=3556.954 E(NOE )=16267.542 E(PLAN)=505.747 | ------------------------------------------------------------------------------- NBONDS: found 14105 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =33055.359 grad(E)=24.332 E(BOND)=1238.318 E(ANGL)=9935.094 | | E(VDW )=1832.140 E(CDIH)=3533.744 E(NOE )=16027.589 E(PLAN)=488.474 | ------------------------------------------------------------------------------- NBONDS: found 13951 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32625.972 grad(E)=28.265 E(BOND)=1240.211 E(ANGL)=9873.091 | | E(VDW )=1806.196 E(CDIH)=3518.788 E(NOE )=15725.453 E(PLAN)=462.233 | ------------------------------------------------------------------------------- NBONDS: found 13826 intra-atom interactions NBONDS: found 13714 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =31999.385 grad(E)=32.065 E(BOND)=1188.154 E(ANGL)=9708.898 | | E(VDW )=1752.364 E(CDIH)=3528.548 E(NOE )=15388.457 E(PLAN)=432.964 | ------------------------------------------------------------------------------- NBONDS: found 13586 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =31346.844 grad(E)=34.067 E(BOND)=1191.235 E(ANGL)=9430.605 | | E(VDW )=1693.237 E(CDIH)=3512.397 E(NOE )=15091.506 E(PLAN)=427.865 | ------------------------------------------------------------------------------- NBONDS: found 13495 intra-atom interactions NBONDS: found 13451 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =30715.536 grad(E)=34.236 E(BOND)=1153.330 E(ANGL)=9100.891 | | E(VDW )=1679.469 E(CDIH)=3487.754 E(NOE )=14866.179 E(PLAN)=427.912 | ------------------------------------------------------------------------------- NBONDS: found 13419 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =30217.750 grad(E)=28.918 E(BOND)=1044.173 E(ANGL)=8936.348 | | E(VDW )=1682.820 E(CDIH)=3440.178 E(NOE )=14685.469 E(PLAN)=428.763 | ------------------------------------------------------------------------------- NBONDS: found 13304 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =29731.972 grad(E)=27.442 E(BOND)=1086.348 E(ANGL)=8879.564 | | E(VDW )=1607.549 E(CDIH)=3457.648 E(NOE )=14285.960 E(PLAN)=414.904 | ------------------------------------------------------------------------------- NBONDS: found 13221 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =29270.708 grad(E)=25.066 E(BOND)=1039.334 E(ANGL)=8791.976 | | E(VDW )=1526.906 E(CDIH)=3453.774 E(NOE )=14078.104 E(PLAN)=380.615 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =28791.348 grad(E)=22.125 E(BOND)=987.538 E(ANGL)=8616.081 | | E(VDW )=1460.668 E(CDIH)=3350.537 E(NOE )=14011.796 E(PLAN)=364.728 | ------------------------------------------------------------------------------- NBONDS: found 13118 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =28481.952 grad(E)=20.678 E(BOND)=944.149 E(ANGL)=8431.348 | | E(VDW )=1444.686 E(CDIH)=3306.462 E(NOE )=14004.752 E(PLAN)=350.553 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =28227.922 grad(E)=18.582 E(BOND)=968.791 E(ANGL)=8378.342 | | E(VDW )=1409.491 E(CDIH)=3281.919 E(NOE )=13849.367 E(PLAN)=340.012 | ------------------------------------------------------------------------------- NBONDS: found 13032 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =28038.918 grad(E)=17.037 E(BOND)=966.755 E(ANGL)=8384.111 | | E(VDW )=1369.687 E(CDIH)=3218.301 E(NOE )=13769.761 E(PLAN)=330.303 | ------------------------------------------------------------------------------- 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= 0.120043482E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 velocity [A/ps] : -0.19858 0.14631 0.30532 ang. mom. [amu A/ps] : 51650.03296 19671.02164 3620.55485 kin. ener. [Kcal/mol] : 12.46425 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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 13021 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38613.019 E(kin)=6084.617 temperature=3015.183 | | Etotal =32528.401 grad(E)=87.954 E(BOND)=96.675 E(ANGL)=838.411 | | E(DIHE)=0.000 E(IMPR)=12905.263 E(VDW )=1369.687 E(CDIH)=3218.301 | | E(NOE )=13769.761 E(PLAN)=330.303 | ------------------------------------------------------------------------------- NBONDS: found 12960 intra-atom interactions NBONDS: found 12941 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12884 intra-atom interactions NBONDS: found 12817 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12815 intra-atom interactions NBONDS: found 12756 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12651 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35153.720 E(kin)=6699.281 temperature=3319.775 | | Etotal =28454.439 grad(E)=69.764 E(BOND)=3236.443 E(ANGL)=5595.607 | | E(DIHE)=0.000 E(IMPR)=7251.378 E(VDW )=713.866 E(CDIH)=1839.428 | | E(NOE )=9564.399 E(PLAN)=253.317 | ------------------------------------------------------------------------------- NBONDS: found 12612 intra-atom interactions NBONDS: found 12578 intra-atom interactions NBONDS: found 12494 intra-atom interactions NBONDS: found 12451 intra-atom interactions NBONDS: found 12408 intra-atom interactions NBONDS: found 12428 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12403 intra-atom interactions NBONDS: found 12334 intra-atom interactions NBONDS: found 12324 intra-atom interactions NBONDS: found 12328 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32944.156 E(kin)=7023.196 temperature=3480.289 | | Etotal =25920.959 grad(E)=75.690 E(BOND)=2908.065 E(ANGL)=5634.775 | | E(DIHE)=0.000 E(IMPR)=6826.344 E(VDW )=446.773 E(CDIH)=1552.513 | | E(NOE )=8339.106 E(PLAN)=213.383 | ------------------------------------------------------------------------------- NBONDS: found 12298 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12207 intra-atom interactions NBONDS: found 12150 intra-atom interactions NBONDS: found 12119 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 11958 intra-atom interactions NBONDS: found 11940 intra-atom interactions NBONDS: found 11831 intra-atom interactions NBONDS: found 11835 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29947.027 E(kin)=6756.888 temperature=3348.322 | | Etotal =23190.140 grad(E)=64.057 E(BOND)=2906.200 E(ANGL)=4860.492 | | E(DIHE)=0.000 E(IMPR)=5883.284 E(VDW )=516.691 E(CDIH)=1486.747 | | E(NOE )=7355.215 E(PLAN)=181.510 | ------------------------------------------------------------------------------- NBONDS: found 11818 intra-atom interactions NBONDS: found 11843 intra-atom interactions NBONDS: found 11808 intra-atom interactions NBONDS: found 11765 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11471 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28119.694 E(kin)=6397.691 temperature=3170.325 | | Etotal =21722.003 grad(E)=63.348 E(BOND)=2647.211 E(ANGL)=4604.725 | | E(DIHE)=0.000 E(IMPR)=5776.741 E(VDW )=420.208 E(CDIH)=1107.078 | | E(NOE )=7053.209 E(PLAN)=112.831 | ------------------------------------------------------------------------------- NBONDS: found 11400 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11376 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11379 intra-atom interactions NBONDS: found 11361 intra-atom interactions NBONDS: found 11340 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11406 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26820.891 E(kin)=6411.268 temperature=3177.053 | | Etotal =20409.623 grad(E)=61.138 E(BOND)=2643.557 E(ANGL)=4542.250 | | E(DIHE)=0.000 E(IMPR)=5142.186 E(VDW )=282.408 E(CDIH)=917.669 | | E(NOE )=6685.659 E(PLAN)=195.895 | ------------------------------------------------------------------------------- NBONDS: found 11415 intra-atom interactions NBONDS: found 11455 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11484 intra-atom interactions NBONDS: found 11468 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11532 intra-atom interactions NBONDS: found 11561 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11590 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25740.970 E(kin)=6101.106 temperature=3023.354 | | Etotal =19639.864 grad(E)=60.474 E(BOND)=2453.478 E(ANGL)=4749.487 | | E(DIHE)=0.000 E(IMPR)=4994.118 E(VDW )=351.206 E(CDIH)=947.343 | | E(NOE )=5918.878 E(PLAN)=225.353 | ------------------------------------------------------------------------------- NBONDS: found 11545 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11636 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25348.313 E(kin)=6204.396 temperature=3074.539 | | Etotal =19143.917 grad(E)=61.465 E(BOND)=2605.734 E(ANGL)=4619.008 | | E(DIHE)=0.000 E(IMPR)=4932.516 E(VDW )=402.121 E(CDIH)=905.457 | | E(NOE )=5469.722 E(PLAN)=209.358 | ------------------------------------------------------------------------------- NBONDS: found 11646 intra-atom interactions NBONDS: found 11682 intra-atom interactions NBONDS: found 11713 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11710 intra-atom interactions NBONDS: found 11734 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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 11720 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37357.939 E(kin)=6428.151 temperature=3185.419 | | Etotal =30929.789 grad(E)=119.545 E(BOND)=5031.784 E(ANGL)=9376.702 | | E(DIHE)=0.000 E(IMPR)=9697.538 E(VDW )=273.564 E(CDIH)=1123.468 | | E(NOE )=5298.272 E(PLAN)=128.462 | ------------------------------------------------------------------------------- NBONDS: found 11699 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11565 intra-atom interactions NBONDS: found 11540 intra-atom interactions NBONDS: found 11539 intra-atom interactions NBONDS: found 11543 intra-atom interactions NBONDS: found 11539 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32931.688 E(kin)=6584.654 temperature=3262.973 | | Etotal =26347.034 grad(E)=96.630 E(BOND)=2771.979 E(ANGL)=6258.862 | | E(DIHE)=0.000 E(IMPR)=8786.160 E(VDW )=596.921 E(CDIH)=1442.234 | | E(NOE )=6202.232 E(PLAN)=288.645 | ------------------------------------------------------------------------------- NBONDS: found 11495 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11179 intra-atom interactions NBONDS: found 11168 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11184 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31679.900 E(kin)=6137.240 temperature=3041.260 | | Etotal =25542.660 grad(E)=90.614 E(BOND)=2838.027 E(ANGL)=6141.579 | | E(DIHE)=0.000 E(IMPR)=8492.111 E(VDW )=572.850 E(CDIH)=1464.410 | | E(NOE )=5738.237 E(PLAN)=295.446 | ------------------------------------------------------------------------------- NBONDS: found 11154 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11253 intra-atom interactions NBONDS: found 11239 intra-atom interactions NBONDS: found 11231 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11182 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31428.097 E(kin)=6126.014 temperature=3035.697 | | Etotal =25302.083 grad(E)=87.717 E(BOND)=2536.608 E(ANGL)=5948.215 | | E(DIHE)=0.000 E(IMPR)=8105.802 E(VDW )=689.698 E(CDIH)=1442.477 | | E(NOE )=6234.419 E(PLAN)=344.864 | ------------------------------------------------------------------------------- NBONDS: found 11192 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11240 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11205 intra-atom interactions NBONDS: found 11183 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11136 intra-atom interactions NBONDS: found 11132 intra-atom interactions NBONDS: found 11147 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31221.555 E(kin)=6063.605 temperature=3004.771 | | Etotal =25157.950 grad(E)=91.966 E(BOND)=2632.629 E(ANGL)=6196.614 | | E(DIHE)=0.000 E(IMPR)=8264.384 E(VDW )=415.089 E(CDIH)=1524.558 | | E(NOE )=5809.651 E(PLAN)=315.026 | ------------------------------------------------------------------------------- NBONDS: found 11152 intra-atom interactions NBONDS: found 11204 intra-atom interactions NBONDS: found 11243 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11262 intra-atom interactions NBONDS: found 11253 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11181 intra-atom interactions NBONDS: found 11166 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31309.670 E(kin)=6320.017 temperature=3131.834 | | Etotal =24989.653 grad(E)=90.583 E(BOND)=2525.101 E(ANGL)=6015.222 | | E(DIHE)=0.000 E(IMPR)=8256.859 E(VDW )=561.483 E(CDIH)=1626.236 | | E(NOE )=5755.022 E(PLAN)=249.729 | ------------------------------------------------------------------------------- NBONDS: found 11154 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11116 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11141 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11120 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31074.071 E(kin)=6109.907 temperature=3027.715 | | Etotal =24964.164 grad(E)=89.485 E(BOND)=2896.804 E(ANGL)=5802.789 | | E(DIHE)=0.000 E(IMPR)=8288.128 E(VDW )=305.574 E(CDIH)=1584.658 | | E(NOE )=5803.114 E(PLAN)=283.096 | ------------------------------------------------------------------------------- NBONDS: found 11130 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11261 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11403 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30802.504 E(kin)=5962.918 temperature=2954.876 | | Etotal =24839.586 grad(E)=92.663 E(BOND)=2580.720 E(ANGL)=6231.586 | | E(DIHE)=0.000 E(IMPR)=8029.278 E(VDW )=542.699 E(CDIH)=1506.812 | | E(NOE )=5718.154 E(PLAN)=230.337 | ------------------------------------------------------------------------------- NBONDS: found 11386 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11404 intra-atom interactions NBONDS: found 11382 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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 11361 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38963.394 E(kin)=6358.459 temperature=3150.883 | | Etotal =32604.936 grad(E)=110.710 E(BOND)=2607.103 E(ANGL)=5527.138 | | E(DIHE)=0.000 E(IMPR)=16740.523 E(VDW )=322.983 E(CDIH)=1546.771 | | E(NOE )=5579.682 E(PLAN)=280.736 | ------------------------------------------------------------------------------- NBONDS: found 11350 intra-atom interactions NBONDS: found 11411 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11500 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11671 intra-atom interactions NBONDS: found 11813 intra-atom interactions NBONDS: found 11829 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11875 intra-atom interactions NBONDS: found 11890 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11975 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 12030 intra-atom interactions NBONDS: found 12049 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38323.579 E(kin)=8729.352 temperature=4325.760 | | Etotal =29594.227 grad(E)=112.947 E(BOND)=4305.320 E(ANGL)=8125.456 | | E(DIHE)=0.000 E(IMPR)=7496.133 E(VDW )=414.997 E(CDIH)=1445.576 | | E(NOE )=7380.485 E(PLAN)=426.260 | ------------------------------------------------------------------------------- NBONDS: found 12041 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12052 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12119 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12129 intra-atom interactions NBONDS: found 12145 intra-atom interactions NBONDS: found 12159 intra-atom interactions NBONDS: found 12174 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12230 intra-atom interactions NBONDS: found 12232 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12473 intra-atom interactions NBONDS: found 12472 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32274.496 E(kin)=6931.766 temperature=3434.981 | | Etotal =25342.731 grad(E)=108.494 E(BOND)=3588.026 E(ANGL)=7289.446 | | E(DIHE)=0.000 E(IMPR)=5104.693 E(VDW )=444.956 E(CDIH)=1401.869 | | E(NOE )=7169.806 E(PLAN)=343.935 | ------------------------------------------------------------------------------- NBONDS: found 12532 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12643 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12607 intra-atom interactions NBONDS: found 12565 intra-atom interactions NBONDS: found 12532 intra-atom interactions NBONDS: found 12569 intra-atom interactions NBONDS: found 12612 intra-atom interactions NBONDS: found 12633 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12648 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12674 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12738 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31010.537 E(kin)=7246.233 temperature=3590.813 | | Etotal =23764.304 grad(E)=102.021 E(BOND)=3198.971 E(ANGL)=6975.040 | | E(DIHE)=0.000 E(IMPR)=4233.302 E(VDW )=455.463 E(CDIH)=1262.889 | | E(NOE )=7369.142 E(PLAN)=269.497 | ------------------------------------------------------------------------------- NBONDS: found 12729 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12666 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12643 intra-atom interactions NBONDS: found 12645 intra-atom interactions NBONDS: found 12678 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12877 intra-atom interactions NBONDS: found 12950 intra-atom interactions NBONDS: found 12987 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28535.433 E(kin)=6623.129 temperature=3282.038 | | Etotal =21912.304 grad(E)=89.877 E(BOND)=3126.154 E(ANGL)=6230.147 | | E(DIHE)=0.000 E(IMPR)=3385.133 E(VDW )=449.574 E(CDIH)=1189.839 | | E(NOE )=7321.543 E(PLAN)=209.914 | ------------------------------------------------------------------------------- NBONDS: found 13025 intra-atom interactions NBONDS: found 13096 intra-atom interactions NBONDS: found 13159 intra-atom interactions NBONDS: found 13185 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13285 intra-atom interactions NBONDS: found 13361 intra-atom interactions NBONDS: found 13420 intra-atom interactions NBONDS: found 13471 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13483 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13538 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31926.649 E(kin)=8090.163 temperature=4009.015 | | Etotal =23836.486 grad(E)=110.473 E(BOND)=4621.754 E(ANGL)=6163.849 | | E(DIHE)=0.000 E(IMPR)=3336.746 E(VDW )=474.867 E(CDIH)=1169.557 | | E(NOE )=7809.787 E(PLAN)=259.927 | ------------------------------------------------------------------------------- NBONDS: found 13550 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13677 intra-atom interactions NBONDS: found 13697 intra-atom interactions NBONDS: found 13727 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13720 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13677 intra-atom interactions NBONDS: found 13651 intra-atom interactions NBONDS: found 13641 intra-atom interactions NBONDS: found 13665 intra-atom interactions NBONDS: found 13649 intra-atom interactions NBONDS: found 13619 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29622.074 E(kin)=6795.095 temperature=3367.255 | | Etotal =22826.979 grad(E)=103.019 E(BOND)=3179.801 E(ANGL)=6539.941 | | E(DIHE)=0.000 E(IMPR)=3285.331 E(VDW )=490.359 E(CDIH)=1084.420 | | E(NOE )=7996.722 E(PLAN)=250.406 | ------------------------------------------------------------------------------- NBONDS: found 13642 intra-atom interactions NBONDS: found 13666 intra-atom interactions NBONDS: found 13659 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13636 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13661 intra-atom interactions NBONDS: found 13659 intra-atom interactions NBONDS: found 13634 intra-atom interactions NBONDS: found 13618 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13523 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13571 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13568 intra-atom interactions NBONDS: found 13587 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31631.100 E(kin)=8347.259 temperature=4136.418 | | Etotal =23283.840 grad(E)=136.629 E(BOND)=4004.885 E(ANGL)=6411.241 | | E(DIHE)=0.000 E(IMPR)=3579.064 E(VDW )=487.720 E(CDIH)=1167.200 | | E(NOE )=7452.369 E(PLAN)=181.362 | ------------------------------------------------------------------------------- NBONDS: found 13603 intra-atom interactions NBONDS: found 13610 intra-atom interactions NBONDS: found 13630 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13644 intra-atom interactions NBONDS: found 13672 intra-atom interactions NBONDS: found 13710 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13745 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13740 intra-atom interactions NBONDS: found 13753 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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 12454 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=46543.241 E(kin)=7851.116 temperature=3890.558 | | Etotal =38692.125 grad(E)=246.907 E(BOND)=8962.118 E(ANGL)=13380.434 | | E(DIHE)=0.000 E(IMPR)=7011.302 E(VDW )=94.305 E(CDIH)=1098.272 | | E(NOE )=7872.745 E(PLAN)=272.949 | ------------------------------------------------------------------------------- NBONDS: found 12458 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12456 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12424 intra-atom interactions NBONDS: found 12430 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12481 intra-atom interactions NBONDS: found 12509 intra-atom interactions NBONDS: found 12537 intra-atom interactions NBONDS: found 12551 intra-atom interactions NBONDS: found 12572 intra-atom interactions NBONDS: found 12604 intra-atom interactions NBONDS: found 12629 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12660 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35294.760 E(kin)=6848.069 temperature=3393.506 | | Etotal =28446.691 grad(E)=182.294 E(BOND)=3721.195 E(ANGL)=9004.650 | | E(DIHE)=0.000 E(IMPR)=3239.605 E(VDW )=103.479 E(CDIH)=1497.760 | | E(NOE )=10616.616 E(PLAN)=263.386 | ------------------------------------------------------------------------------- NBONDS: found 12637 intra-atom interactions NBONDS: found 12612 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12679 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12666 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12639 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12623 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12618 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12647 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12707 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12708 intra-atom interactions NBONDS: found 12716 intra-atom interactions NBONDS: found 12717 intra-atom interactions NBONDS: found 12707 intra-atom interactions NBONDS: found 12739 intra-atom interactions NBONDS: found 12738 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12735 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12757 intra-atom interactions NBONDS: found 12756 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12731 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12709 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=44254.482 E(kin)=10796.033 temperature=5349.888 | | Etotal =33458.448 grad(E)=218.463 E(BOND)=4545.782 E(ANGL)=9365.500 | | E(DIHE)=0.000 E(IMPR)=5897.234 E(VDW )=108.415 E(CDIH)=1218.424 | | E(NOE )=12064.240 E(PLAN)=258.853 | ------------------------------------------------------------------------------- NBONDS: found 12707 intra-atom interactions NBONDS: found 12694 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12714 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12720 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12736 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12714 intra-atom interactions NBONDS: found 12716 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12676 intra-atom interactions NBONDS: found 12647 intra-atom interactions NBONDS: found 12671 intra-atom interactions NBONDS: found 12642 intra-atom interactions NBONDS: found 12653 intra-atom interactions NBONDS: found 12648 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12689 intra-atom interactions NBONDS: found 12689 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12738 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12778 intra-atom interactions NBONDS: found 12769 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33204.283 E(kin)=7774.170 temperature=3852.428 | | Etotal =25430.112 grad(E)=157.908 E(BOND)=2798.907 E(ANGL)=7483.118 | | E(DIHE)=0.000 E(IMPR)=2026.930 E(VDW )=108.640 E(CDIH)=1123.174 | | E(NOE )=11618.071 E(PLAN)=271.273 | ------------------------------------------------------------------------------- NBONDS: found 12782 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12790 intra-atom interactions NBONDS: found 12788 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12810 intra-atom interactions NBONDS: found 12832 intra-atom interactions NBONDS: found 12840 intra-atom interactions NBONDS: found 12825 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12814 intra-atom interactions NBONDS: found 12823 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12781 intra-atom interactions NBONDS: found 12791 intra-atom interactions NBONDS: found 12777 intra-atom interactions NBONDS: found 12783 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12745 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12790 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12785 intra-atom interactions NBONDS: found 12779 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12783 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12780 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=45757.375 E(kin)=13785.249 temperature=6831.169 | | Etotal =31972.127 grad(E)=223.337 E(BOND)=5905.450 E(ANGL)=8271.227 | | E(DIHE)=0.000 E(IMPR)=4344.546 E(VDW )=109.067 E(CDIH)=1123.760 | | E(NOE )=11820.345 E(PLAN)=397.732 | ------------------------------------------------------------------------------- NBONDS: found 12788 intra-atom interactions NBONDS: found 12770 intra-atom interactions NBONDS: found 12790 intra-atom interactions NBONDS: found 12792 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12751 intra-atom interactions NBONDS: found 12747 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12747 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12689 intra-atom interactions NBONDS: found 12681 intra-atom interactions NBONDS: found 12670 intra-atom interactions NBONDS: found 12695 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12706 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12719 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12687 intra-atom interactions NBONDS: found 12707 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12751 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12783 intra-atom interactions NBONDS: found 12764 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12802 intra-atom interactions NBONDS: found 12815 intra-atom interactions NBONDS: found 12808 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=49090.536 E(kin)=12657.704 temperature=6272.424 | | Etotal =36432.832 grad(E)=611.115 E(BOND)=4259.754 E(ANGL)=6861.433 | | E(DIHE)=0.000 E(IMPR)=12050.697 E(VDW )=107.040 E(CDIH)=1147.227 | | E(NOE )=11672.271 E(PLAN)=334.409 | ------------------------------------------------------------------------------- NBONDS: found 12800 intra-atom interactions NBONDS: found 12818 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12828 intra-atom interactions NBONDS: found 12828 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12838 intra-atom interactions NBONDS: found 12859 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12873 intra-atom interactions NBONDS: found 12874 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12836 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12813 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12896 intra-atom interactions NBONDS: found 12939 intra-atom interactions NBONDS: found 12992 intra-atom interactions NBONDS: found 12992 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 12994 intra-atom interactions NBONDS: found 12992 intra-atom interactions NBONDS: found 12981 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 12939 intra-atom interactions NBONDS: found 12917 intra-atom interactions NBONDS: found 12917 intra-atom interactions NBONDS: found 12924 intra-atom interactions NBONDS: found 12933 intra-atom interactions NBONDS: found 12933 intra-atom interactions NBONDS: found 12935 intra-atom interactions NBONDS: found 12927 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=40407.363 E(kin)=11805.989 temperature=5850.363 | | Etotal =28601.375 grad(E)=254.672 E(BOND)=4883.422 E(ANGL)=7234.011 | | E(DIHE)=0.000 E(IMPR)=3353.674 E(VDW )=104.877 E(CDIH)=1107.299 | | E(NOE )=11630.804 E(PLAN)=287.289 | ------------------------------------------------------------------------------- NBONDS: found 12919 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12893 intra-atom interactions NBONDS: found 12889 intra-atom interactions NBONDS: found 12912 intra-atom interactions NBONDS: found 12930 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12919 intra-atom interactions NBONDS: found 12968 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13040 intra-atom interactions NBONDS: found 13094 intra-atom interactions NBONDS: found 13133 intra-atom interactions NBONDS: found 13146 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13203 intra-atom interactions NBONDS: found 13219 intra-atom interactions NBONDS: found 13220 intra-atom interactions NBONDS: found 13234 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13254 intra-atom interactions NBONDS: found 13281 intra-atom interactions NBONDS: found 13309 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13354 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31022.900 E(kin)=6635.929 temperature=3288.381 | | Etotal =24386.972 grad(E)=201.087 E(BOND)=3617.742 E(ANGL)=6407.320 | | E(DIHE)=0.000 E(IMPR)=2541.528 E(VDW )=117.493 E(CDIH)=1133.818 | | E(NOE )=10353.767 E(PLAN)=215.303 | ------------------------------------------------------------------------------- NBONDS: found 13349 intra-atom interactions NBONDS: found 13372 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13474 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13516 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13665 intra-atom interactions NBONDS: found 13688 intra-atom interactions NBONDS: found 13703 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13732 intra-atom interactions NBONDS: found 13763 intra-atom interactions NBONDS: found 13790 intra-atom interactions NBONDS: found 13818 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13890 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29241.641 E(kin)=6470.401 temperature=3206.355 | | Etotal =22771.240 grad(E)=120.688 E(BOND)=3065.185 E(ANGL)=6570.829 | | E(DIHE)=0.000 E(IMPR)=2201.661 E(VDW )=126.883 E(CDIH)=1022.649 | | E(NOE )=9643.158 E(PLAN)=140.875 | ------------------------------------------------------------------------------- NBONDS: found 13899 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13918 intra-atom interactions NBONDS: found 13928 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14073 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 13991 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14092 intra-atom interactions NBONDS: found 14156 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14190 intra-atom interactions NBONDS: found 14207 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28186.470 E(kin)=5681.424 temperature=2815.384 | | Etotal =22505.047 grad(E)=140.224 E(BOND)=3034.099 E(ANGL)=6548.596 | | E(DIHE)=0.000 E(IMPR)=2097.766 E(VDW )=131.854 E(CDIH)=1138.731 | | E(NOE )=9401.643 E(PLAN)=152.358 | ------------------------------------------------------------------------------- NBONDS: found 14189 intra-atom interactions NBONDS: found 14235 intra-atom interactions NBONDS: found 14277 intra-atom interactions NBONDS: found 14345 intra-atom interactions NBONDS: found 14379 intra-atom interactions NBONDS: found 14442 intra-atom interactions NBONDS: found 14540 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14603 intra-atom interactions NBONDS: found 14705 intra-atom interactions NBONDS: found 14795 intra-atom interactions NBONDS: found 14883 intra-atom interactions NBONDS: found 14969 intra-atom interactions NBONDS: found 15039 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=27933.274 E(kin)=6583.838 temperature=3262.568 | | Etotal =21349.436 grad(E)=118.152 E(BOND)=2965.506 E(ANGL)=6123.212 | | E(DIHE)=0.000 E(IMPR)=1706.811 E(VDW )=152.381 E(CDIH)=1234.786 | | E(NOE )=8956.571 E(PLAN)=210.169 | ------------------------------------------------------------------------------- NBONDS: found 15122 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15394 intra-atom interactions NBONDS: found 15491 intra-atom interactions NBONDS: found 15678 intra-atom interactions NBONDS: found 15813 intra-atom interactions NBONDS: found 15903 intra-atom interactions NBONDS: found 15953 intra-atom interactions NBONDS: found 16052 intra-atom interactions NBONDS: found 16149 intra-atom interactions NBONDS: found 16241 intra-atom interactions NBONDS: found 16310 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=27597.902 E(kin)=6255.334 temperature=3099.780 | | Etotal =21342.568 grad(E)=128.643 E(BOND)=2965.553 E(ANGL)=6512.956 | | E(DIHE)=0.000 E(IMPR)=1798.905 E(VDW )=173.685 E(CDIH)=1250.426 | | E(NOE )=8396.760 E(PLAN)=244.283 | ------------------------------------------------------------------------------- NBONDS: found 16368 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16557 intra-atom interactions NBONDS: found 16602 intra-atom interactions NBONDS: found 16676 intra-atom interactions NBONDS: found 16762 intra-atom interactions NBONDS: found 16843 intra-atom interactions NBONDS: found 16875 intra-atom interactions NBONDS: found 16979 intra-atom interactions NBONDS: found 17061 intra-atom interactions NBONDS: found 17104 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=26931.692 E(kin)=6284.393 temperature=3114.181 | | Etotal =20647.298 grad(E)=119.070 E(BOND)=2754.250 E(ANGL)=6563.000 | | E(DIHE)=0.000 E(IMPR)=1596.383 E(VDW )=187.289 E(CDIH)=1170.118 | | E(NOE )=8055.303 E(PLAN)=320.956 | ------------------------------------------------------------------------------- NBONDS: found 17237 intra-atom interactions NBONDS: found 17392 intra-atom interactions NBONDS: found 17482 intra-atom interactions NBONDS: found 17500 intra-atom interactions NBONDS: found 17513 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17680 intra-atom interactions NBONDS: found 17842 intra-atom interactions NBONDS: found 17920 intra-atom interactions NBONDS: found 17942 intra-atom interactions NBONDS: found 18017 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27086.089 E(kin)=5979.213 temperature=2962.951 | | Etotal =21106.876 grad(E)=120.022 E(BOND)=3186.530 E(ANGL)=6185.212 | | E(DIHE)=0.000 E(IMPR)=1775.002 E(VDW )=203.772 E(CDIH)=1264.008 | | E(NOE )=8168.129 E(PLAN)=324.223 | ------------------------------------------------------------------------------- NBONDS: found 18087 intra-atom interactions NBONDS: found 18165 intra-atom interactions NBONDS: found 18170 intra-atom interactions NBONDS: found 18197 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18241 intra-atom interactions NBONDS: found 18270 intra-atom interactions NBONDS: found 18328 intra-atom interactions NBONDS: found 18329 intra-atom interactions NBONDS: found 18348 intra-atom interactions NBONDS: found 18303 intra-atom interactions NBONDS: found 18304 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=29226.376 E(kin)=6898.478 temperature=3418.486 | | Etotal =22327.898 grad(E)=160.367 E(BOND)=3903.364 E(ANGL)=6328.735 | | E(DIHE)=0.000 E(IMPR)=1781.736 E(VDW )=206.449 E(CDIH)=1385.276 | | E(NOE )=8459.223 E(PLAN)=263.114 | ------------------------------------------------------------------------------- NBONDS: found 18278 intra-atom interactions NBONDS: found 18201 intra-atom interactions NBONDS: found 18217 intra-atom interactions NBONDS: found 18259 intra-atom interactions NBONDS: found 18320 intra-atom interactions NBONDS: found 18336 intra-atom interactions NBONDS: found 18389 intra-atom interactions NBONDS: found 18369 intra-atom interactions NBONDS: found 18428 intra-atom interactions NBONDS: found 18507 intra-atom interactions NBONDS: found 18579 intra-atom interactions NBONDS: found 18570 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=27338.213 E(kin)=6477.174 temperature=3209.712 | | Etotal =20861.039 grad(E)=127.015 E(BOND)=2736.223 E(ANGL)=6592.548 | | E(DIHE)=0.000 E(IMPR)=1573.571 E(VDW )=211.404 E(CDIH)=1160.956 | | E(NOE )=8297.410 E(PLAN)=288.927 | ------------------------------------------------------------------------------- NBONDS: found 18610 intra-atom interactions NBONDS: found 18636 intra-atom interactions NBONDS: found 18604 intra-atom interactions NBONDS: found 18580 intra-atom interactions NBONDS: found 18565 intra-atom interactions NBONDS: found 18580 intra-atom interactions NBONDS: found 18621 intra-atom interactions NBONDS: found 18652 intra-atom interactions NBONDS: found 18651 intra-atom interactions NBONDS: found 18625 intra-atom interactions NBONDS: found 18649 intra-atom interactions NBONDS: found 18656 intra-atom interactions NBONDS: found 18635 intra-atom interactions NBONDS: found 18619 intra-atom interactions NBONDS: found 18576 intra-atom interactions NBONDS: found 18570 intra-atom interactions NBONDS: found 18593 intra-atom interactions NBONDS: found 18629 intra-atom interactions NBONDS: found 18630 intra-atom interactions NBONDS: found 18640 intra-atom interactions NBONDS: found 18646 intra-atom interactions NBONDS: found 18643 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=32564.352 E(kin)=7363.060 temperature=3648.705 | | Etotal =25201.292 grad(E)=236.317 E(BOND)=4510.672 E(ANGL)=7239.504 | | E(DIHE)=0.000 E(IMPR)=3063.401 E(VDW )=212.613 E(CDIH)=1138.782 | | E(NOE )=8697.840 E(PLAN)=338.479 | ------------------------------------------------------------------------------- NBONDS: found 18634 intra-atom interactions NBONDS: found 18626 intra-atom interactions NBONDS: found 18610 intra-atom interactions NBONDS: found 18613 intra-atom interactions NBONDS: found 18637 intra-atom interactions NBONDS: found 18593 intra-atom interactions NBONDS: found 18636 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18649 intra-atom interactions NBONDS: found 18645 intra-atom interactions NBONDS: found 18643 intra-atom interactions NBONDS: found 18656 intra-atom interactions NBONDS: found 18665 intra-atom interactions NBONDS: found 18704 intra-atom interactions NBONDS: found 18735 intra-atom interactions NBONDS: found 18748 intra-atom interactions NBONDS: found 18754 intra-atom interactions NBONDS: found 18715 intra-atom interactions NBONDS: found 18626 intra-atom interactions NBONDS: found 18627 intra-atom interactions NBONDS: found 18603 intra-atom interactions NBONDS: found 18592 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29111.811 E(kin)=6718.368 temperature=3329.233 | | Etotal =22393.443 grad(E)=193.315 E(BOND)=3456.688 E(ANGL)=7008.299 | | E(DIHE)=0.000 E(IMPR)=2396.518 E(VDW )=207.050 E(CDIH)=1109.405 | | E(NOE )=7920.597 E(PLAN)=294.888 | ------------------------------------------------------------------------------- NBONDS: found 18588 intra-atom interactions NBONDS: found 18575 intra-atom interactions NBONDS: found 18553 intra-atom interactions NBONDS: found 18521 intra-atom interactions NBONDS: found 18516 intra-atom interactions NBONDS: found 18507 intra-atom interactions NBONDS: found 18457 intra-atom interactions NBONDS: found 18437 intra-atom interactions NBONDS: found 18424 intra-atom interactions NBONDS: found 18454 intra-atom interactions NBONDS: found 18445 intra-atom interactions NBONDS: found 18453 intra-atom interactions NBONDS: found 18512 intra-atom interactions NBONDS: found 18513 intra-atom interactions NBONDS: found 18470 intra-atom interactions NBONDS: found 18422 intra-atom interactions NBONDS: found 18348 intra-atom interactions NBONDS: found 18305 intra-atom interactions NBONDS: found 18278 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=27791.367 E(kin)=5915.820 temperature=2931.537 | | Etotal =21875.546 grad(E)=158.684 E(BOND)=3106.673 E(ANGL)=6846.053 | | E(DIHE)=0.000 E(IMPR)=1891.865 E(VDW )=201.989 E(CDIH)=1130.629 | | E(NOE )=8401.427 E(PLAN)=296.910 | ------------------------------------------------------------------------------- NBONDS: found 18265 intra-atom interactions NBONDS: found 18243 intra-atom interactions NBONDS: found 18125 intra-atom interactions NBONDS: found 18080 intra-atom interactions NBONDS: found 18051 intra-atom interactions NBONDS: found 18042 intra-atom interactions NBONDS: found 17987 intra-atom interactions NBONDS: found 17980 intra-atom interactions NBONDS: found 17918 intra-atom interactions NBONDS: found 17931 intra-atom interactions NBONDS: found 17879 intra-atom interactions NBONDS: found 17812 intra-atom interactions NBONDS: found 17773 intra-atom interactions NBONDS: found 17731 intra-atom interactions NBONDS: found 17641 intra-atom interactions NBONDS: found 17648 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29390.136 E(kin)=7675.202 temperature=3803.385 | | Etotal =21714.934 grad(E)=155.577 E(BOND)=3339.089 E(ANGL)=6275.068 | | E(DIHE)=0.000 E(IMPR)=2184.073 E(VDW )=191.421 E(CDIH)=1185.946 | | E(NOE )=8180.346 E(PLAN)=358.993 | ------------------------------------------------------------------------------- NBONDS: found 17671 intra-atom interactions NBONDS: found 17672 intra-atom interactions NBONDS: found 17617 intra-atom interactions NBONDS: found 17584 intra-atom interactions NBONDS: found 17655 intra-atom interactions NBONDS: found 17687 intra-atom interactions NBONDS: found 17688 intra-atom interactions NBONDS: found 17679 intra-atom interactions NBONDS: found 17701 intra-atom interactions NBONDS: found 17702 intra-atom interactions NBONDS: found 17700 intra-atom interactions NBONDS: found 17677 intra-atom interactions NBONDS: found 17641 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17618 intra-atom interactions NBONDS: found 17607 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17620 intra-atom interactions NBONDS: found 17618 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17669 intra-atom interactions NBONDS: found 17694 intra-atom interactions NBONDS: found 17688 intra-atom interactions NBONDS: found 17698 intra-atom interactions NBONDS: found 17713 intra-atom interactions NBONDS: found 17723 intra-atom interactions NBONDS: found 17735 intra-atom interactions NBONDS: found 17708 intra-atom interactions NBONDS: found 17791 intra-atom interactions NBONDS: found 17796 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=38738.110 E(kin)=14120.220 temperature=6997.162 | | Etotal =24617.890 grad(E)=204.449 E(BOND)=4159.647 E(ANGL)=6902.407 | | E(DIHE)=0.000 E(IMPR)=3131.637 E(VDW )=194.366 E(CDIH)=1043.410 | | E(NOE )=8913.587 E(PLAN)=272.837 | ------------------------------------------------------------------------------- NBONDS: found 17813 intra-atom interactions NBONDS: found 17798 intra-atom interactions NBONDS: found 17785 intra-atom interactions NBONDS: found 17764 intra-atom interactions NBONDS: found 17788 intra-atom interactions NBONDS: found 17766 intra-atom interactions NBONDS: found 17739 intra-atom interactions NBONDS: found 17732 intra-atom interactions NBONDS: found 17698 intra-atom interactions NBONDS: found 17701 intra-atom interactions NBONDS: found 17736 intra-atom interactions NBONDS: found 17729 intra-atom interactions NBONDS: found 17715 intra-atom interactions NBONDS: found 17683 intra-atom interactions NBONDS: found 17624 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17625 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17616 intra-atom interactions NBONDS: found 17640 intra-atom interactions NBONDS: found 17635 intra-atom interactions NBONDS: found 17604 intra-atom interactions NBONDS: found 17576 intra-atom interactions NBONDS: found 17578 intra-atom interactions NBONDS: found 17539 intra-atom interactions NBONDS: found 17494 intra-atom interactions NBONDS: found 17484 intra-atom interactions NBONDS: found 17487 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17414 intra-atom interactions NBONDS: found 17389 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=30191.477 E(kin)=7162.497 temperature=3549.318 | | Etotal =23028.980 grad(E)=185.295 E(BOND)=4218.760 E(ANGL)=6351.645 | | E(DIHE)=0.000 E(IMPR)=2478.852 E(VDW )=185.974 E(CDIH)=1085.697 | | E(NOE )=8403.791 E(PLAN)=304.261 | ------------------------------------------------------------------------------- NBONDS: found 17412 intra-atom interactions NBONDS: found 17374 intra-atom interactions NBONDS: found 17372 intra-atom interactions NBONDS: found 17362 intra-atom interactions NBONDS: found 17364 intra-atom interactions NBONDS: found 17358 intra-atom interactions NBONDS: found 17402 intra-atom interactions NBONDS: found 17408 intra-atom interactions NBONDS: found 17430 intra-atom interactions NBONDS: found 17444 intra-atom interactions NBONDS: found 17451 intra-atom interactions NBONDS: found 17457 intra-atom interactions NBONDS: found 17420 intra-atom interactions NBONDS: found 17419 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17399 intra-atom interactions NBONDS: found 17404 intra-atom interactions NBONDS: found 17431 intra-atom interactions NBONDS: found 17425 intra-atom interactions NBONDS: found 17439 intra-atom interactions NBONDS: found 17451 intra-atom interactions NBONDS: found 17461 intra-atom interactions NBONDS: found 17439 intra-atom interactions NBONDS: found 17405 intra-atom interactions NBONDS: found 17405 intra-atom interactions NBONDS: found 17409 intra-atom interactions NBONDS: found 17431 intra-atom interactions NBONDS: found 17478 intra-atom interactions NBONDS: found 17474 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28512.526 E(kin)=6439.839 temperature=3191.211 | | Etotal =22072.687 grad(E)=162.346 E(BOND)=3331.395 E(ANGL)=6439.855 | | E(DIHE)=0.000 E(IMPR)=2333.789 E(VDW )=186.803 E(CDIH)=1138.121 | | E(NOE )=8363.188 E(PLAN)=279.536 | ------------------------------------------------------------------------------- NBONDS: found 17486 intra-atom interactions NBONDS: found 17462 intra-atom interactions NBONDS: found 17462 intra-atom interactions NBONDS: found 17438 intra-atom interactions NBONDS: found 17452 intra-atom interactions NBONDS: found 17528 intra-atom interactions NBONDS: found 17538 intra-atom interactions NBONDS: found 17483 intra-atom interactions NBONDS: found 17472 intra-atom interactions NBONDS: found 17447 intra-atom interactions NBONDS: found 17403 intra-atom interactions NBONDS: found 17413 intra-atom interactions NBONDS: found 17455 intra-atom interactions NBONDS: found 17438 intra-atom interactions NBONDS: found 17455 intra-atom interactions NBONDS: found 17445 intra-atom interactions NBONDS: found 17442 intra-atom interactions NBONDS: found 17492 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=27463.998 E(kin)=6553.305 temperature=3247.438 | | Etotal =20910.693 grad(E)=142.398 E(BOND)=3638.489 E(ANGL)=5712.815 | | E(DIHE)=0.000 E(IMPR)=1604.686 E(VDW )=186.220 E(CDIH)=1093.668 | | E(NOE )=8388.111 E(PLAN)=286.703 | ------------------------------------------------------------------------------- NBONDS: found 17516 intra-atom interactions NBONDS: found 17568 intra-atom interactions NBONDS: found 17549 intra-atom interactions NBONDS: found 17502 intra-atom interactions NBONDS: found 17486 intra-atom interactions NBONDS: found 17477 intra-atom interactions NBONDS: found 17472 intra-atom interactions NBONDS: found 17454 intra-atom interactions NBONDS: found 17471 intra-atom interactions NBONDS: found 17467 intra-atom interactions NBONDS: found 17419 intra-atom interactions NBONDS: found 17367 intra-atom interactions NBONDS: found 17358 intra-atom interactions NBONDS: found 17362 intra-atom interactions NBONDS: found 17380 intra-atom interactions NBONDS: found 17370 intra-atom interactions NBONDS: found 17404 intra-atom interactions NBONDS: found 17433 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=27681.693 E(kin)=6207.004 temperature=3075.831 | | Etotal =21474.690 grad(E)=163.619 E(BOND)=3314.772 E(ANGL)=7203.186 | | E(DIHE)=0.000 E(IMPR)=1551.654 E(VDW )=184.683 E(CDIH)=1108.504 | | E(NOE )=7861.037 E(PLAN)=250.854 | ------------------------------------------------------------------------------- NBONDS: found 17474 intra-atom interactions NBONDS: found 17519 intra-atom interactions NBONDS: found 17606 intra-atom interactions NBONDS: found 17565 intra-atom interactions NBONDS: found 17543 intra-atom interactions NBONDS: found 17536 intra-atom interactions NBONDS: found 17532 intra-atom interactions NBONDS: found 17539 intra-atom interactions NBONDS: found 17450 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17430 intra-atom interactions NBONDS: found 17391 intra-atom interactions NBONDS: found 17404 intra-atom interactions NBONDS: found 17410 intra-atom interactions NBONDS: found 17416 intra-atom interactions NBONDS: found 17443 intra-atom interactions NBONDS: found 17419 intra-atom interactions NBONDS: found 17452 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=27782.955 E(kin)=6230.526 temperature=3087.487 | | Etotal =21552.429 grad(E)=147.526 E(BOND)=3854.751 E(ANGL)=6284.342 | | E(DIHE)=0.000 E(IMPR)=1717.858 E(VDW )=183.466 E(CDIH)=1169.942 | | E(NOE )=8103.088 E(PLAN)=238.982 | ------------------------------------------------------------------------------- NBONDS: found 17493 intra-atom interactions NBONDS: found 17538 intra-atom interactions NBONDS: found 17498 intra-atom interactions NBONDS: found 17534 intra-atom interactions NBONDS: found 17494 intra-atom interactions NBONDS: found 17440 intra-atom interactions NBONDS: found 17451 intra-atom interactions NBONDS: found 17445 intra-atom interactions NBONDS: found 17454 intra-atom interactions NBONDS: found 17460 intra-atom interactions NBONDS: found 17512 intra-atom interactions NBONDS: found 17579 intra-atom interactions NBONDS: found 17676 intra-atom interactions NBONDS: found 17675 intra-atom interactions NBONDS: found 17653 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28203.032 E(kin)=6274.348 temperature=3109.203 | | Etotal =21928.684 grad(E)=171.820 E(BOND)=2814.055 E(ANGL)=7511.709 | | E(DIHE)=0.000 E(IMPR)=1886.976 E(VDW )=187.082 E(CDIH)=1280.447 | | E(NOE )=7986.428 E(PLAN)=261.987 | ------------------------------------------------------------------------------- NBONDS: found 17588 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17648 intra-atom interactions NBONDS: found 17681 intra-atom interactions NBONDS: found 17687 intra-atom interactions NBONDS: found 17708 intra-atom interactions NBONDS: found 17685 intra-atom interactions NBONDS: found 17676 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17672 intra-atom interactions NBONDS: found 17684 intra-atom interactions NBONDS: found 17721 intra-atom interactions NBONDS: found 17679 intra-atom interactions NBONDS: found 17725 intra-atom interactions NBONDS: found 17720 intra-atom interactions NBONDS: found 17708 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=27375.767 E(kin)=5853.776 temperature=2900.792 | | Etotal =21521.990 grad(E)=146.092 E(BOND)=3009.161 E(ANGL)=6406.540 | | E(DIHE)=0.000 E(IMPR)=1993.619 E(VDW )=189.079 E(CDIH)=1193.820 | | E(NOE )=8481.446 E(PLAN)=248.325 | ------------------------------------------------------------------------------- NBONDS: found 17699 intra-atom interactions NBONDS: found 17705 intra-atom interactions NBONDS: found 17667 intra-atom interactions NBONDS: found 17645 intra-atom interactions NBONDS: found 17652 intra-atom interactions NBONDS: found 17721 intra-atom interactions NBONDS: found 17721 intra-atom interactions NBONDS: found 17705 intra-atom interactions NBONDS: found 17723 intra-atom interactions NBONDS: found 17724 intra-atom interactions NBONDS: found 17764 intra-atom interactions NBONDS: found 17775 intra-atom interactions NBONDS: found 17774 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=27206.845 E(kin)=5948.631 temperature=2947.797 | | Etotal =21258.214 grad(E)=149.768 E(BOND)=2946.456 E(ANGL)=6637.861 | | E(DIHE)=0.000 E(IMPR)=1793.311 E(VDW )=190.607 E(CDIH)=1181.728 | | E(NOE )=8225.929 E(PLAN)=282.322 | ------------------------------------------------------------------------------- NBONDS: found 17819 intra-atom interactions NBONDS: found 17890 intra-atom interactions NBONDS: found 17954 intra-atom interactions NBONDS: found 17966 intra-atom interactions NBONDS: found 18000 intra-atom interactions NBONDS: found 17972 intra-atom interactions NBONDS: found 17938 intra-atom interactions NBONDS: found 17833 intra-atom interactions NBONDS: found 17867 intra-atom interactions NBONDS: found 17910 intra-atom interactions NBONDS: found 17929 intra-atom interactions NBONDS: found 17927 intra-atom interactions NBONDS: found 17947 intra-atom interactions NBONDS: found 17954 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=27070.178 E(kin)=5884.606 temperature=2916.069 | | Etotal =21185.573 grad(E)=140.353 E(BOND)=3372.397 E(ANGL)=6474.683 | | E(DIHE)=0.000 E(IMPR)=1767.197 E(VDW )=194.857 E(CDIH)=1054.798 | | E(NOE )=8082.060 E(PLAN)=239.581 | ------------------------------------------------------------------------------- NBONDS: found 17945 intra-atom interactions NBONDS: found 17908 intra-atom interactions NBONDS: found 17903 intra-atom interactions NBONDS: found 17899 intra-atom interactions NBONDS: found 17895 intra-atom interactions NBONDS: found 17858 intra-atom interactions NBONDS: found 17821 intra-atom interactions NBONDS: found 17776 intra-atom interactions NBONDS: found 17769 intra-atom interactions NBONDS: found 17712 intra-atom interactions NBONDS: found 17680 intra-atom interactions NBONDS: found 17731 intra-atom interactions NBONDS: found 17767 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17762 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=27438.055 E(kin)=6030.306 temperature=2988.270 | | Etotal =21407.749 grad(E)=141.887 E(BOND)=2633.773 E(ANGL)=6793.460 | | E(DIHE)=0.000 E(IMPR)=1812.709 E(VDW )=191.876 E(CDIH)=1171.425 | | E(NOE )=8555.870 E(PLAN)=248.637 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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] : 0.00002 0.00000 -0.00002 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 17724 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=44297.969 E(kin)=6030.306 temperature=2988.270 | | Etotal =38267.663 grad(E)=346.893 E(BOND)=6584.433 E(ANGL)=16983.651 | | E(DIHE)=0.000 E(IMPR)=4531.773 E(VDW )=191.876 E(CDIH)=1171.425 | | E(NOE )=8555.870 E(PLAN)=248.637 | ------------------------------------------------------------------------------- NBONDS: found 17756 intra-atom interactions NBONDS: found 17741 intra-atom interactions NBONDS: found 17676 intra-atom interactions NBONDS: found 17702 intra-atom interactions NBONDS: found 17741 intra-atom interactions NBONDS: found 17787 intra-atom interactions NBONDS: found 17783 intra-atom interactions NBONDS: found 17842 intra-atom interactions NBONDS: found 17889 intra-atom interactions NBONDS: found 17898 intra-atom interactions NBONDS: found 17943 intra-atom interactions NBONDS: found 17911 intra-atom interactions NBONDS: found 17892 intra-atom interactions NBONDS: found 17938 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35812.207 E(kin)=6365.276 temperature=3154.261 | | Etotal =29446.931 grad(E)=221.970 E(BOND)=3346.421 E(ANGL)=10470.109 | | E(DIHE)=0.000 E(IMPR)=1754.367 E(VDW )=191.438 E(CDIH)=1265.114 | | E(NOE )=12121.186 E(PLAN)=298.297 | ------------------------------------------------------------------------------- NBONDS: found 17929 intra-atom interactions NBONDS: found 17872 intra-atom interactions NBONDS: found 17844 intra-atom interactions NBONDS: found 17819 intra-atom interactions NBONDS: found 17782 intra-atom interactions NBONDS: found 17736 intra-atom interactions NBONDS: found 17739 intra-atom interactions NBONDS: found 17745 intra-atom interactions NBONDS: found 17739 intra-atom interactions NBONDS: found 17724 intra-atom interactions NBONDS: found 17754 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34522.230 E(kin)=6300.502 temperature=3122.163 | | Etotal =28221.728 grad(E)=215.090 E(BOND)=2803.806 E(ANGL)=9790.032 | | E(DIHE)=0.000 E(IMPR)=1981.954 E(VDW )=185.771 E(CDIH)=1176.685 | | E(NOE )=11998.672 E(PLAN)=284.808 | ------------------------------------------------------------------------------- NBONDS: found 17756 intra-atom interactions NBONDS: found 17759 intra-atom interactions NBONDS: found 17774 intra-atom interactions NBONDS: found 17760 intra-atom interactions NBONDS: found 17849 intra-atom interactions NBONDS: found 17876 intra-atom interactions NBONDS: found 17895 intra-atom interactions NBONDS: found 17917 intra-atom interactions NBONDS: found 17903 intra-atom interactions NBONDS: found 17918 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=34410.177 E(kin)=6109.003 temperature=3027.267 | | Etotal =28301.174 grad(E)=213.419 E(BOND)=3213.679 E(ANGL)=9338.448 | | E(DIHE)=0.000 E(IMPR)=1500.233 E(VDW )=187.747 E(CDIH)=1385.306 | | E(NOE )=12394.453 E(PLAN)=281.309 | ------------------------------------------------------------------------------- NBONDS: found 17905 intra-atom interactions NBONDS: found 17867 intra-atom interactions NBONDS: found 17806 intra-atom interactions NBONDS: found 17776 intra-atom interactions NBONDS: found 17764 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17783 intra-atom interactions NBONDS: found 17758 intra-atom interactions NBONDS: found 17634 intra-atom interactions NBONDS: found 17616 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34221.098 E(kin)=5881.832 temperature=2914.695 | | Etotal =28339.266 grad(E)=209.496 E(BOND)=3092.560 E(ANGL)=9786.904 | | E(DIHE)=0.000 E(IMPR)=1765.597 E(VDW )=184.713 E(CDIH)=1241.365 | | E(NOE )=11999.112 E(PLAN)=269.014 | ------------------------------------------------------------------------------- NBONDS: found 17586 intra-atom interactions NBONDS: found 17517 intra-atom interactions NBONDS: found 17511 intra-atom interactions NBONDS: found 17534 intra-atom interactions NBONDS: found 17603 intra-atom interactions NBONDS: found 17597 intra-atom interactions NBONDS: found 17576 intra-atom interactions NBONDS: found 17574 intra-atom interactions NBONDS: found 17542 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=34173.955 E(kin)=6149.279 temperature=3047.226 | | Etotal =28024.676 grad(E)=206.636 E(BOND)=2820.355 E(ANGL)=9474.158 | | E(DIHE)=0.000 E(IMPR)=1615.256 E(VDW )=184.087 E(CDIH)=1248.768 | | E(NOE )=12374.082 E(PLAN)=307.969 | ------------------------------------------------------------------------------- NBONDS: found 17581 intra-atom interactions NBONDS: found 17564 intra-atom interactions NBONDS: found 17611 intra-atom interactions NBONDS: found 17667 intra-atom interactions NBONDS: found 17699 intra-atom interactions NBONDS: found 17745 intra-atom interactions NBONDS: found 17773 intra-atom interactions NBONDS: found 17726 intra-atom interactions NBONDS: found 17718 intra-atom interactions NBONDS: found 17736 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34234.157 E(kin)=6310.331 temperature=3127.034 | | Etotal =27923.826 grad(E)=188.918 E(BOND)=2896.831 E(ANGL)=9447.832 | | E(DIHE)=0.000 E(IMPR)=1936.268 E(VDW )=187.693 E(CDIH)=1129.029 | | E(NOE )=12003.515 E(PLAN)=322.658 | ------------------------------------------------------------------------------- NBONDS: found 17753 intra-atom interactions NBONDS: found 17721 intra-atom interactions NBONDS: found 17733 intra-atom interactions NBONDS: found 17768 intra-atom interactions NBONDS: found 17745 intra-atom interactions NBONDS: found 17866 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17903 intra-atom interactions NBONDS: found 17942 intra-atom interactions NBONDS: found 17967 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=34252.461 E(kin)=6216.213 temperature=3080.395 | | Etotal =28036.248 grad(E)=202.201 E(BOND)=2874.341 E(ANGL)=8573.031 | | E(DIHE)=0.000 E(IMPR)=1712.716 E(VDW )=193.564 E(CDIH)=1316.798 | | E(NOE )=13071.077 E(PLAN)=294.721 | ------------------------------------------------------------------------------- NBONDS: found 17946 intra-atom interactions NBONDS: found 17916 intra-atom interactions NBONDS: found 17915 intra-atom interactions NBONDS: found 18004 intra-atom interactions NBONDS: found 18072 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00002 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:17-Aug-96 17:39:33 created by user: COOR>ATOM 1 P GUA 1 11.723 6.308 6.799 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 10.581 6.680 7.742 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 = 2.4229 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9762 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0834 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7173 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7299 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0184 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7382 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0699 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7858 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6462 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2666 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6140 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7843 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6156 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3120 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9525 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6804 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8130 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4485 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8793 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8928 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 15650 intra-atom interactions NBONDS: found 15696 intra-atom interactions NBONDS: found 15780 intra-atom interactions NBONDS: found 15830 intra-atom interactions NBONDS: found 15935 intra-atom interactions NBONDS: found 16014 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =116390.208 grad(E)=381.390 E(BOND)=18270.403 E(VDW )=12600.268 | | E(CDIH)=3965.211 E(NOE )=80967.801 E(PLAN)=586.524 | ------------------------------------------------------------------------------- NBONDS: found 15995 intra-atom interactions NBONDS: found 16061 intra-atom interactions NBONDS: found 16033 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64123.060 grad(E)=155.796 E(BOND)=4935.246 E(VDW )=9143.216 | | E(CDIH)=3186.102 E(NOE )=46418.563 E(PLAN)=439.933 | ------------------------------------------------------------------------------- NBONDS: found 16085 intra-atom interactions NBONDS: found 16036 intra-atom interactions NBONDS: found 15955 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =43244.002 grad(E)=120.650 E(BOND)=2550.420 E(VDW )=7461.972 | | E(CDIH)=2326.059 E(NOE )=30620.092 E(PLAN)=285.459 | ------------------------------------------------------------------------------- NBONDS: found 15826 intra-atom interactions NBONDS: found 15772 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33445.637 grad(E)=103.111 E(BOND)=2016.879 E(VDW )=5207.662 | | E(CDIH)=1988.245 E(NOE )=23976.179 E(PLAN)=256.671 | ------------------------------------------------------------------------------- NBONDS: found 15335 intra-atom interactions NBONDS: found 15696 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =29199.993 grad(E)=88.315 E(BOND)=1407.692 E(VDW )=4303.211 | | E(CDIH)=2205.082 E(NOE )=21056.708 E(PLAN)=227.300 | ------------------------------------------------------------------------------- NBONDS: found 15549 intra-atom interactions NBONDS: found 15481 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =24551.746 grad(E)=76.840 E(BOND)=1098.809 E(VDW )=3006.308 | | E(CDIH)=2351.321 E(NOE )=17843.578 E(PLAN)=251.730 | ------------------------------------------------------------------------------- NBONDS: found 15443 intra-atom interactions NBONDS: found 15414 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =21012.392 grad(E)=57.397 E(BOND)=838.639 E(VDW )=2623.326 | | E(CDIH)=1797.654 E(NOE )=15490.377 E(PLAN)=262.395 | ------------------------------------------------------------------------------- NBONDS: found 15293 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =18837.210 grad(E)=47.307 E(BOND)=783.959 E(VDW )=2442.459 | | E(CDIH)=1614.928 E(NOE )=13746.159 E(PLAN)=249.704 | ------------------------------------------------------------------------------- NBONDS: found 15252 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15251 intra-atom interactions NBONDS: found 15127 intra-atom interactions NBONDS: found 15250 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17581.732 grad(E)=49.208 E(BOND)=666.751 E(VDW )=2291.028 | | E(CDIH)=1762.248 E(NOE )=12643.405 E(PLAN)=218.300 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16996.022 grad(E)=32.177 E(BOND)=517.628 E(VDW )=2251.613 | | E(CDIH)=1684.618 E(NOE )=12332.830 E(PLAN)=209.334 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.557 grad(E)=32.496 E(BOND)=518.773 E(VDW )=2251.420 | | E(CDIH)=1684.073 E(NOE )=12330.037 E(PLAN)=209.256 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.497 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =16993.544 grad(E)=32.498 E(BOND)=518.780 E(VDW )=2251.419 | | E(CDIH)=1684.070 E(NOE )=12330.021 E(PLAN)=209.255 | ------------------------------------------------------------------------------- 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 15163 intra-atom interactions NBONDS: found 15125 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =103626.991 grad(E)=368.822 E(BOND)=13922.306 E(ANGL)=66229.659 | | E(VDW )=4039.276 E(CDIH)=3054.053 E(NOE )=16018.009 E(PLAN)=363.688 | ------------------------------------------------------------------------------- NBONDS: found 15100 intra-atom interactions NBONDS: found 15054 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69614.691 grad(E)=169.603 E(BOND)=5359.018 E(ANGL)=36164.827 | | E(VDW )=4347.892 E(CDIH)=3148.515 E(NOE )=20186.965 E(PLAN)=407.473 | ------------------------------------------------------------------------------- NBONDS: found 15018 intra-atom interactions NBONDS: found 14952 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56773.391 grad(E)=131.370 E(BOND)=3497.798 E(ANGL)=24553.967 | | E(VDW )=4033.773 E(CDIH)=3149.819 E(NOE )=21118.805 E(PLAN)=419.229 | ------------------------------------------------------------------------------- NBONDS: found 14828 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =50824.868 grad(E)=94.628 E(BOND)=3223.658 E(ANGL)=20175.144 | | E(VDW )=3707.305 E(CDIH)=3172.485 E(NOE )=20110.803 E(PLAN)=435.474 | ------------------------------------------------------------------------------- NBONDS: found 14716 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47262.206 grad(E)=77.838 E(BOND)=2794.055 E(ANGL)=17980.626 | | E(VDW )=3613.644 E(CDIH)=3164.761 E(NOE )=19273.915 E(PLAN)=435.206 | ------------------------------------------------------------------------------- NBONDS: found 14692 intra-atom interactions NBONDS: found 14649 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44154.142 grad(E)=74.071 E(BOND)=2379.040 E(ANGL)=16563.665 | | E(VDW )=3508.734 E(CDIH)=3103.722 E(NOE )=18156.648 E(PLAN)=442.333 | ------------------------------------------------------------------------------- NBONDS: found 14550 intra-atom interactions NBONDS: found 14498 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40799.652 grad(E)=89.571 E(BOND)=2208.258 E(ANGL)=14198.413 | | E(VDW )=3358.684 E(CDIH)=3166.993 E(NOE )=17429.953 E(PLAN)=437.351 | ------------------------------------------------------------------------------- NBONDS: found 14458 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =37570.277 grad(E)=64.594 E(BOND)=1897.009 E(ANGL)=11798.027 | | E(VDW )=3232.449 E(CDIH)=3177.880 E(NOE )=17021.887 E(PLAN)=443.026 | ------------------------------------------------------------------------------- NBONDS: found 14461 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35227.360 grad(E)=47.842 E(BOND)=1758.505 E(ANGL)=10475.781 | | E(VDW )=3129.500 E(CDIH)=3190.237 E(NOE )=16235.980 E(PLAN)=437.357 | ------------------------------------------------------------------------------- NBONDS: found 14445 intra-atom interactions NBONDS: found 14409 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33535.254 grad(E)=51.141 E(BOND)=1761.842 E(ANGL)=9724.414 | | E(VDW )=3098.283 E(CDIH)=3174.472 E(NOE )=15335.616 E(PLAN)=440.626 | ------------------------------------------------------------------------------- NBONDS: found 14389 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32384.297 grad(E)=39.711 E(BOND)=1617.624 E(ANGL)=9198.786 | | E(VDW )=3028.686 E(CDIH)=3170.048 E(NOE )=14913.177 E(PLAN)=455.977 | ------------------------------------------------------------------------------- NBONDS: found 14314 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31474.021 grad(E)=35.026 E(BOND)=1544.851 E(ANGL)=8825.460 | | E(VDW )=3087.822 E(CDIH)=3193.753 E(NOE )=14338.760 E(PLAN)=483.375 | ------------------------------------------------------------------------------- NBONDS: found 14280 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30174.922 grad(E)=42.817 E(BOND)=1431.479 E(ANGL)=8349.467 | | E(VDW )=3102.760 E(CDIH)=3147.280 E(NOE )=13662.229 E(PLAN)=481.707 | ------------------------------------------------------------------------------- NBONDS: found 14212 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =28885.384 grad(E)=42.996 E(BOND)=1439.364 E(ANGL)=7709.194 | | E(VDW )=2980.342 E(CDIH)=3028.749 E(NOE )=13237.266 E(PLAN)=490.469 | ------------------------------------------------------------------------------- NBONDS: found 14155 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =27929.663 grad(E)=41.966 E(BOND)=1448.320 E(ANGL)=7404.411 | | E(VDW )=2693.036 E(CDIH)=2916.802 E(NOE )=12976.680 E(PLAN)=490.414 | ------------------------------------------------------------------------------- NBONDS: found 14099 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =27249.231 grad(E)=31.956 E(BOND)=1396.112 E(ANGL)=7115.902 | | E(VDW )=2516.350 E(CDIH)=2913.490 E(NOE )=12816.931 E(PLAN)=490.446 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =26717.377 grad(E)=26.713 E(BOND)=1329.404 E(ANGL)=7072.051 | | E(VDW )=2457.490 E(CDIH)=2836.555 E(NOE )=12538.249 E(PLAN)=483.627 | ------------------------------------------------------------------------------- NBONDS: found 14040 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =26239.625 grad(E)=27.901 E(BOND)=1300.968 E(ANGL)=7055.530 | | E(VDW )=2337.607 E(CDIH)=2760.034 E(NOE )=12313.153 E(PLAN)=472.331 | ------------------------------------------------------------------------------- NBONDS: found 13960 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25807.268 grad(E)=27.675 E(BOND)=1267.890 E(ANGL)=6932.583 | | E(VDW )=2182.623 E(CDIH)=2745.465 E(NOE )=12210.829 E(PLAN)=467.878 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =25454.113 grad(E)=23.298 E(BOND)=1237.583 E(ANGL)=6860.924 | | E(VDW )=2099.800 E(CDIH)=2706.486 E(NOE )=12086.977 E(PLAN)=462.343 | ------------------------------------------------------------------------------- NBONDS: found 13829 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =25150.747 grad(E)=21.382 E(BOND)=1162.901 E(ANGL)=6781.150 | | E(VDW )=2094.893 E(CDIH)=2661.717 E(NOE )=11990.722 E(PLAN)=459.363 | ------------------------------------------------------------------------------- NBONDS: found 13743 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =24863.712 grad(E)=21.038 E(BOND)=1177.270 E(ANGL)=6634.554 | | E(VDW )=2053.504 E(CDIH)=2635.816 E(NOE )=11912.900 E(PLAN)=449.668 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =24601.506 grad(E)=21.631 E(BOND)=1129.092 E(ANGL)=6682.808 | | E(VDW )=2045.670 E(CDIH)=2633.463 E(NOE )=11661.694 E(PLAN)=448.780 | ------------------------------------------------------------------------------- NBONDS: found 13660 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =24384.714 grad(E)=18.884 E(BOND)=1125.741 E(ANGL)=6667.474 | | E(VDW )=2066.048 E(CDIH)=2635.088 E(NOE )=11449.106 E(PLAN)=441.257 | ------------------------------------------------------------------------------- NBONDS: found 13561 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =24168.758 grad(E)=20.550 E(BOND)=1090.386 E(ANGL)=6557.440 | | E(VDW )=2101.767 E(CDIH)=2631.701 E(NOE )=11343.228 E(PLAN)=444.237 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =23902.010 grad(E)=19.328 E(BOND)=1093.531 E(ANGL)=6579.672 | | E(VDW )=2026.841 E(CDIH)=2635.265 E(NOE )=11118.337 E(PLAN)=448.364 | ------------------------------------------------------------------------------- NBONDS: found 13454 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =23690.287 grad(E)=24.167 E(BOND)=1105.786 E(ANGL)=6583.808 | | E(VDW )=1981.032 E(CDIH)=2637.253 E(NOE )=10917.872 E(PLAN)=464.535 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =23412.574 grad(E)=22.522 E(BOND)=1098.544 E(ANGL)=6510.638 | | E(VDW )=1971.693 E(CDIH)=2641.353 E(NOE )=10711.282 E(PLAN)=479.063 | ------------------------------------------------------------------------------- NBONDS: found 13394 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =23154.461 grad(E)=18.674 E(BOND)=1075.738 E(ANGL)=6467.376 | | E(VDW )=1947.979 E(CDIH)=2632.418 E(NOE )=10547.607 E(PLAN)=483.343 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =22966.350 grad(E)=16.449 E(BOND)=1063.684 E(ANGL)=6489.924 | | E(VDW )=1877.716 E(CDIH)=2627.643 E(NOE )=10416.243 E(PLAN)=491.139 | ------------------------------------------------------------------------------- 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= 472822366. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 velocity [A/ps] : 0.02359 0.14319 -0.26842 ang. mom. [amu A/ps] : 15856.03129 177191.43147 -65139.14460 kin. ener. [Kcal/mol] : 7.53284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 13235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=30321.923 E(kin)=6284.057 temperature=3114.014 | | Etotal =24037.866 grad(E)=82.424 E(BOND)=106.368 E(ANGL)=648.992 | | E(DIHE)=0.000 E(IMPR)=7869.764 E(VDW )=1877.716 E(CDIH)=2627.643 | | E(NOE )=10416.243 E(PLAN)=491.139 | ------------------------------------------------------------------------------- NBONDS: found 13212 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13123 intra-atom interactions NBONDS: found 13062 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 12935 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12785 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12510 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=27294.266 E(kin)=6896.333 temperature=3417.422 | | Etotal =20397.933 grad(E)=68.324 E(BOND)=2864.029 E(ANGL)=4688.414 | | E(DIHE)=0.000 E(IMPR)=3141.039 E(VDW )=968.078 E(CDIH)=1749.625 | | E(NOE )=6572.415 E(PLAN)=414.333 | ------------------------------------------------------------------------------- NBONDS: found 12456 intra-atom interactions NBONDS: found 12399 intra-atom interactions NBONDS: found 12377 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12174 intra-atom interactions NBONDS: found 12121 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12045 intra-atom interactions NBONDS: found 11993 intra-atom interactions NBONDS: found 11923 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=25402.511 E(kin)=7044.999 temperature=3491.093 | | Etotal =18357.512 grad(E)=67.026 E(BOND)=2487.736 E(ANGL)=4210.755 | | E(DIHE)=0.000 E(IMPR)=2647.072 E(VDW )=951.022 E(CDIH)=1352.625 | | E(NOE )=6353.063 E(PLAN)=355.239 | ------------------------------------------------------------------------------- NBONDS: found 11926 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11852 intra-atom interactions NBONDS: found 11772 intra-atom interactions NBONDS: found 11762 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11622 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11455 intra-atom interactions NBONDS: found 11458 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=23819.168 E(kin)=6377.360 temperature=3160.250 | | Etotal =17441.807 grad(E)=67.029 E(BOND)=2509.107 E(ANGL)=4149.533 | | E(DIHE)=0.000 E(IMPR)=2627.554 E(VDW )=996.076 E(CDIH)=1117.826 | | E(NOE )=5774.960 E(PLAN)=266.752 | ------------------------------------------------------------------------------- NBONDS: found 11398 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11452 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11565 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11573 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=23072.742 E(kin)=5996.406 temperature=2971.471 | | Etotal =17076.336 grad(E)=91.736 E(BOND)=2732.699 E(ANGL)=4479.942 | | E(DIHE)=0.000 E(IMPR)=2332.315 E(VDW )=1023.216 E(CDIH)=1043.838 | | E(NOE )=5185.180 E(PLAN)=279.147 | ------------------------------------------------------------------------------- NBONDS: found 11576 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11538 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11506 intra-atom interactions NBONDS: found 11504 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11347 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=22731.517 E(kin)=6414.279 temperature=3178.545 | | Etotal =16317.238 grad(E)=65.319 E(BOND)=2311.060 E(ANGL)=4234.778 | | E(DIHE)=0.000 E(IMPR)=1958.625 E(VDW )=810.777 E(CDIH)=1078.585 | | E(NOE )=5692.708 E(PLAN)=230.705 | ------------------------------------------------------------------------------- NBONDS: found 11317 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11380 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11392 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11383 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11428 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=22156.826 E(kin)=6204.803 temperature=3074.740 | | Etotal =15952.023 grad(E)=65.920 E(BOND)=2360.004 E(ANGL)=3888.677 | | E(DIHE)=0.000 E(IMPR)=2104.244 E(VDW )=931.718 E(CDIH)=813.351 | | E(NOE )=5624.825 E(PLAN)=229.203 | ------------------------------------------------------------------------------- NBONDS: found 11416 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11338 intra-atom interactions NBONDS: found 11306 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11295 intra-atom interactions NBONDS: found 11278 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=23031.107 E(kin)=6827.040 temperature=3383.085 | | Etotal =16204.067 grad(E)=68.692 E(BOND)=2568.713 E(ANGL)=3902.367 | | E(DIHE)=0.000 E(IMPR)=1851.745 E(VDW )=706.097 E(CDIH)=718.479 | | E(NOE )=6136.739 E(PLAN)=319.927 | ------------------------------------------------------------------------------- NBONDS: found 11291 intra-atom interactions NBONDS: found 11281 intra-atom interactions NBONDS: found 11305 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11324 intra-atom interactions NBONDS: found 11346 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 11385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=31419.087 E(kin)=6313.237 temperature=3128.474 | | Etotal =25105.850 grad(E)=131.878 E(BOND)=6146.872 E(ANGL)=7659.525 | | E(DIHE)=0.000 E(IMPR)=3958.793 E(VDW )=828.247 E(CDIH)=546.862 | | E(NOE )=5701.177 E(PLAN)=264.373 | ------------------------------------------------------------------------------- NBONDS: found 11426 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11538 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11570 intra-atom interactions NBONDS: found 11582 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11627 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11606 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11554 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=25154.123 E(kin)=6765.923 temperature=3352.799 | | Etotal =18388.200 grad(E)=90.959 E(BOND)=2658.637 E(ANGL)=4397.771 | | E(DIHE)=0.000 E(IMPR)=2571.066 E(VDW )=1015.609 E(CDIH)=575.759 | | E(NOE )=6822.222 E(PLAN)=347.136 | ------------------------------------------------------------------------------- NBONDS: found 11498 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11486 intra-atom interactions NBONDS: found 11430 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11392 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11430 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=22634.491 E(kin)=6173.252 temperature=3059.106 | | Etotal =16461.239 grad(E)=92.168 E(BOND)=2927.984 E(ANGL)=3831.834 | | E(DIHE)=0.000 E(IMPR)=1979.010 E(VDW )=902.835 E(CDIH)=576.758 | | E(NOE )=5912.884 E(PLAN)=329.933 | ------------------------------------------------------------------------------- NBONDS: found 11412 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11472 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11546 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11589 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=21786.810 E(kin)=6412.376 temperature=3177.602 | | Etotal =15374.433 grad(E)=87.125 E(BOND)=2592.514 E(ANGL)=3773.205 | | E(DIHE)=0.000 E(IMPR)=1726.911 E(VDW )=946.294 E(CDIH)=633.718 | | E(NOE )=5293.627 E(PLAN)=408.163 | ------------------------------------------------------------------------------- NBONDS: found 11590 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11624 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11524 intra-atom interactions NBONDS: found 11459 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=21365.013 E(kin)=6058.853 temperature=3002.416 | | Etotal =15306.159 grad(E)=90.717 E(BOND)=2458.859 E(ANGL)=4110.690 | | E(DIHE)=0.000 E(IMPR)=1634.883 E(VDW )=912.247 E(CDIH)=693.467 | | E(NOE )=5182.842 E(PLAN)=313.172 | ------------------------------------------------------------------------------- NBONDS: found 11416 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11205 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11151 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11135 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=20956.241 E(kin)=5994.901 temperature=2970.725 | | Etotal =14961.340 grad(E)=89.609 E(BOND)=2456.082 E(ANGL)=4069.543 | | E(DIHE)=0.000 E(IMPR)=1538.067 E(VDW )=748.482 E(CDIH)=615.614 | | E(NOE )=5280.458 E(PLAN)=253.094 | ------------------------------------------------------------------------------- NBONDS: found 11107 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11119 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11126 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11209 intra-atom interactions NBONDS: found 11254 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=20689.717 E(kin)=6134.114 temperature=3039.711 | | Etotal =14555.603 grad(E)=88.356 E(BOND)=2288.101 E(ANGL)=3946.594 | | E(DIHE)=0.000 E(IMPR)=1427.571 E(VDW )=862.126 E(CDIH)=655.115 | | E(NOE )=5086.850 E(PLAN)=289.246 | ------------------------------------------------------------------------------- NBONDS: found 11292 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11271 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11209 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11057 intra-atom interactions NBONDS: found 11069 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=20418.949 E(kin)=6003.565 temperature=2975.018 | | Etotal =14415.384 grad(E)=86.108 E(BOND)=2326.412 E(ANGL)=4157.812 | | E(DIHE)=0.000 E(IMPR)=1242.009 E(VDW )=534.951 E(CDIH)=519.402 | | E(NOE )=5409.887 E(PLAN)=224.910 | ------------------------------------------------------------------------------- NBONDS: found 11049 intra-atom interactions NBONDS: found 11002 intra-atom interactions NBONDS: found 10940 intra-atom interactions NBONDS: found 10891 intra-atom interactions NBONDS: found 10866 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 10871 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21000.803 E(kin)=6533.332 temperature=3237.540 | | Etotal =14467.471 grad(E)=90.554 E(BOND)=2198.178 E(ANGL)=3803.655 | | E(DIHE)=0.000 E(IMPR)=2337.698 E(VDW )=321.102 E(CDIH)=568.521 | | E(NOE )=5009.298 E(PLAN)=229.019 | ------------------------------------------------------------------------------- NBONDS: found 10824 intra-atom interactions NBONDS: found 10797 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10728 intra-atom interactions NBONDS: found 10701 intra-atom interactions NBONDS: found 10670 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10660 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10671 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10850 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16591.535 E(kin)=6574.606 temperature=3257.993 | | Etotal =10016.929 grad(E)=85.350 E(BOND)=1827.926 E(ANGL)=2990.834 | | E(DIHE)=0.000 E(IMPR)=1240.703 E(VDW )=362.288 E(CDIH)=462.738 | | E(NOE )=2990.372 E(PLAN)=142.068 | ------------------------------------------------------------------------------- NBONDS: found 10860 intra-atom interactions NBONDS: found 10852 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 11013 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11200 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11215 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15498.980 E(kin)=6220.037 temperature=3082.290 | | Etotal =9278.942 grad(E)=80.546 E(BOND)=1870.757 E(ANGL)=2767.439 | | E(DIHE)=0.000 E(IMPR)=1053.789 E(VDW )=402.538 E(CDIH)=481.702 | | E(NOE )=2550.959 E(PLAN)=151.758 | ------------------------------------------------------------------------------- NBONDS: found 11218 intra-atom interactions NBONDS: found 11180 intra-atom interactions NBONDS: found 11134 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11180 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11261 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11356 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15164.603 E(kin)=6347.850 temperature=3145.626 | | Etotal =8816.754 grad(E)=79.730 E(BOND)=1694.155 E(ANGL)=2781.606 | | E(DIHE)=0.000 E(IMPR)=1041.074 E(VDW )=408.518 E(CDIH)=402.561 | | E(NOE )=2330.898 E(PLAN)=157.942 | ------------------------------------------------------------------------------- NBONDS: found 11363 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11380 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11411 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11471 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14921.169 E(kin)=5773.263 temperature=2860.894 | | Etotal =9147.906 grad(E)=82.306 E(BOND)=1675.754 E(ANGL)=2848.390 | | E(DIHE)=0.000 E(IMPR)=1020.925 E(VDW )=411.438 E(CDIH)=431.596 | | E(NOE )=2614.427 E(PLAN)=145.377 | ------------------------------------------------------------------------------- NBONDS: found 11503 intra-atom interactions NBONDS: found 11539 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11670 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11912 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15217.321 E(kin)=6083.873 temperature=3014.815 | | Etotal =9133.448 grad(E)=81.609 E(BOND)=1728.694 E(ANGL)=2973.816 | | E(DIHE)=0.000 E(IMPR)=965.569 E(VDW )=444.184 E(CDIH)=457.592 | | E(NOE )=2416.067 E(PLAN)=147.525 | ------------------------------------------------------------------------------- NBONDS: found 11980 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12069 intra-atom interactions NBONDS: found 12110 intra-atom interactions NBONDS: found 12154 intra-atom interactions NBONDS: found 12241 intra-atom interactions NBONDS: found 12243 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15024.678 E(kin)=6118.617 temperature=3032.032 | | Etotal =8906.062 grad(E)=82.938 E(BOND)=1656.742 E(ANGL)=2942.887 | | E(DIHE)=0.000 E(IMPR)=879.265 E(VDW )=459.124 E(CDIH)=384.149 | | E(NOE )=2448.209 E(PLAN)=135.684 | ------------------------------------------------------------------------------- NBONDS: found 12310 intra-atom interactions NBONDS: found 12377 intra-atom interactions NBONDS: found 12455 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12603 intra-atom interactions NBONDS: found 12581 intra-atom interactions NBONDS: found 12580 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15078.590 E(kin)=6278.219 temperature=3111.121 | | Etotal =8800.370 grad(E)=85.748 E(BOND)=1719.653 E(ANGL)=2872.406 | | E(DIHE)=0.000 E(IMPR)=916.542 E(VDW )=479.594 E(CDIH)=464.391 | | E(NOE )=2203.848 E(PLAN)=143.937 | ------------------------------------------------------------------------------- NBONDS: found 12569 intra-atom interactions NBONDS: found 12519 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12580 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 11287 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20365.123 E(kin)=6026.993 temperature=2986.628 | | Etotal =14338.130 grad(E)=163.138 E(BOND)=3599.438 E(ANGL)=6073.092 | | E(DIHE)=0.000 E(IMPR)=1741.337 E(VDW )=93.520 E(CDIH)=419.317 | | E(NOE )=2258.834 E(PLAN)=152.592 | ------------------------------------------------------------------------------- NBONDS: found 11323 intra-atom interactions NBONDS: found 11367 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11462 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11574 intra-atom interactions NBONDS: found 11564 intra-atom interactions NBONDS: found 11522 intra-atom interactions NBONDS: found 11502 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16532.359 E(kin)=6241.142 temperature=3092.748 | | Etotal =10291.217 grad(E)=123.699 E(BOND)=2174.568 E(ANGL)=3491.443 | | E(DIHE)=0.000 E(IMPR)=1051.885 E(VDW )=98.091 E(CDIH)=481.548 | | E(NOE )=2815.913 E(PLAN)=177.769 | ------------------------------------------------------------------------------- NBONDS: found 11507 intra-atom interactions NBONDS: found 11495 intra-atom interactions NBONDS: found 11462 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11568 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11638 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16118.721 E(kin)=6336.392 temperature=3139.948 | | Etotal =9782.329 grad(E)=118.962 E(BOND)=2005.699 E(ANGL)=3402.098 | | E(DIHE)=0.000 E(IMPR)=1018.699 E(VDW )=99.814 E(CDIH)=440.040 | | E(NOE )=2635.489 E(PLAN)=180.491 | ------------------------------------------------------------------------------- NBONDS: found 11669 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11954 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15785.358 E(kin)=5899.024 temperature=2923.214 | | Etotal =9886.335 grad(E)=125.897 E(BOND)=1990.304 E(ANGL)=3329.627 | | E(DIHE)=0.000 E(IMPR)=905.207 E(VDW )=108.236 E(CDIH)=480.852 | | E(NOE )=2870.171 E(PLAN)=201.938 | ------------------------------------------------------------------------------- NBONDS: found 12034 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12056 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12157 intra-atom interactions NBONDS: found 12159 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15683.893 E(kin)=6008.541 temperature=2977.484 | | Etotal =9675.352 grad(E)=120.340 E(BOND)=2151.570 E(ANGL)=2938.844 | | E(DIHE)=0.000 E(IMPR)=967.788 E(VDW )=109.589 E(CDIH)=397.706 | | E(NOE )=2913.037 E(PLAN)=196.819 | ------------------------------------------------------------------------------- NBONDS: found 12248 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12378 intra-atom interactions NBONDS: found 12326 intra-atom interactions NBONDS: found 12362 intra-atom interactions NBONDS: found 12369 intra-atom interactions NBONDS: found 12467 intra-atom interactions NBONDS: found 12486 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15841.969 E(kin)=6334.276 temperature=3138.900 | | Etotal =9507.693 grad(E)=123.513 E(BOND)=1944.259 E(ANGL)=3134.494 | | E(DIHE)=0.000 E(IMPR)=974.291 E(VDW )=121.570 E(CDIH)=436.891 | | E(NOE )=2701.446 E(PLAN)=194.741 | ------------------------------------------------------------------------------- NBONDS: found 12548 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12685 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12646 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12829 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15566.188 E(kin)=5939.646 temperature=2943.344 | | Etotal =9626.542 grad(E)=126.465 E(BOND)=1934.031 E(ANGL)=3360.668 | | E(DIHE)=0.000 E(IMPR)=955.621 E(VDW )=121.608 E(CDIH)=428.533 | | E(NOE )=2707.315 E(PLAN)=118.766 | ------------------------------------------------------------------------------- NBONDS: found 12790 intra-atom interactions NBONDS: found 12803 intra-atom interactions NBONDS: found 12832 intra-atom interactions NBONDS: found 12898 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 13032 intra-atom interactions NBONDS: found 13082 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15149.262 E(kin)=5907.957 temperature=2927.641 | | Etotal =9241.305 grad(E)=120.713 E(BOND)=2011.589 E(ANGL)=3304.589 | | E(DIHE)=0.000 E(IMPR)=879.021 E(VDW )=126.280 E(CDIH)=441.836 | | E(NOE )=2338.860 E(PLAN)=139.130 | ------------------------------------------------------------------------------- NBONDS: found 13118 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13098 intra-atom interactions NBONDS: found 13103 intra-atom interactions NBONDS: found 13086 intra-atom interactions NBONDS: found 13064 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15299.227 E(kin)=6311.435 temperature=3127.581 | | Etotal =8987.791 grad(E)=121.371 E(BOND)=2009.872 E(ANGL)=3106.389 | | E(DIHE)=0.000 E(IMPR)=943.210 E(VDW )=116.652 E(CDIH)=413.990 | | E(NOE )=2265.614 E(PLAN)=132.064 | ------------------------------------------------------------------------------- NBONDS: found 12991 intra-atom interactions NBONDS: found 12883 intra-atom interactions NBONDS: found 12814 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12802 intra-atom interactions NBONDS: found 12791 intra-atom interactions NBONDS: found 12737 intra-atom interactions NBONDS: found 12663 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15225.296 E(kin)=5937.547 temperature=2942.304 | | Etotal =9287.749 grad(E)=123.900 E(BOND)=1986.378 E(ANGL)=3413.115 | | E(DIHE)=0.000 E(IMPR)=986.711 E(VDW )=111.623 E(CDIH)=461.897 | | E(NOE )=2161.313 E(PLAN)=166.712 | ------------------------------------------------------------------------------- NBONDS: found 12585 intra-atom interactions NBONDS: found 12565 intra-atom interactions NBONDS: found 12585 intra-atom interactions NBONDS: found 12667 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12630 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15439.852 E(kin)=5967.452 temperature=2957.123 | | Etotal =9472.400 grad(E)=121.607 E(BOND)=2347.618 E(ANGL)=3185.188 | | E(DIHE)=0.000 E(IMPR)=1031.002 E(VDW )=109.143 E(CDIH)=397.470 | | E(NOE )=2238.478 E(PLAN)=163.500 | ------------------------------------------------------------------------------- NBONDS: found 12632 intra-atom interactions NBONDS: found 12682 intra-atom interactions NBONDS: found 12638 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12481 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12458 intra-atom interactions NBONDS: found 12494 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15482.567 E(kin)=6189.515 temperature=3067.165 | | Etotal =9293.051 grad(E)=120.518 E(BOND)=2003.799 E(ANGL)=3158.709 | | E(DIHE)=0.000 E(IMPR)=931.769 E(VDW )=108.151 E(CDIH)=429.616 | | E(NOE )=2482.981 E(PLAN)=178.025 | ------------------------------------------------------------------------------- NBONDS: found 12533 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12594 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12646 intra-atom interactions NBONDS: found 12721 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12875 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15341.525 E(kin)=5984.055 temperature=2965.350 | | Etotal =9357.470 grad(E)=120.966 E(BOND)=2002.716 E(ANGL)=3150.607 | | E(DIHE)=0.000 E(IMPR)=985.652 E(VDW )=123.236 E(CDIH)=461.284 | | E(NOE )=2467.485 E(PLAN)=166.489 | ------------------------------------------------------------------------------- NBONDS: found 12936 intra-atom interactions NBONDS: found 12927 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12940 intra-atom interactions NBONDS: found 12850 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12817 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15373.243 E(kin)=6212.211 temperature=3078.411 | | Etotal =9161.033 grad(E)=125.507 E(BOND)=1824.581 E(ANGL)=3297.917 | | E(DIHE)=0.000 E(IMPR)=1010.875 E(VDW )=122.184 E(CDIH)=423.750 | | E(NOE )=2318.224 E(PLAN)=163.503 | ------------------------------------------------------------------------------- NBONDS: found 12738 intra-atom interactions NBONDS: found 12686 intra-atom interactions NBONDS: found 12622 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12474 intra-atom interactions NBONDS: found 12460 intra-atom interactions NBONDS: found 12495 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=15213.532 E(kin)=6407.396 temperature=3175.134 | | Etotal =8806.136 grad(E)=119.268 E(BOND)=2012.420 E(ANGL)=2861.906 | | E(DIHE)=0.000 E(IMPR)=856.052 E(VDW )=114.928 E(CDIH)=399.011 | | E(NOE )=2387.811 E(PLAN)=174.008 | ------------------------------------------------------------------------------- NBONDS: found 12516 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12466 intra-atom interactions NBONDS: found 12393 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12427 intra-atom interactions NBONDS: found 12478 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=15200.472 E(kin)=5894.047 temperature=2920.748 | | Etotal =9306.425 grad(E)=128.178 E(BOND)=1778.174 E(ANGL)=3552.007 | | E(DIHE)=0.000 E(IMPR)=925.548 E(VDW )=113.163 E(CDIH)=433.777 | | E(NOE )=2332.054 E(PLAN)=171.703 | ------------------------------------------------------------------------------- NBONDS: found 12540 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12538 intra-atom interactions NBONDS: found 12553 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12416 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=15381.897 E(kin)=6009.301 temperature=2977.861 | | Etotal =9372.596 grad(E)=124.247 E(BOND)=1954.792 E(ANGL)=3202.222 | | E(DIHE)=0.000 E(IMPR)=973.501 E(VDW )=108.090 E(CDIH)=528.140 | | E(NOE )=2478.697 E(PLAN)=127.154 | ------------------------------------------------------------------------------- NBONDS: found 12462 intra-atom interactions NBONDS: found 12574 intra-atom interactions NBONDS: found 12621 intra-atom interactions NBONDS: found 12654 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12716 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12646 intra-atom interactions NBONDS: found 12663 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=15347.442 E(kin)=6084.378 temperature=3015.065 | | Etotal =9263.064 grad(E)=119.512 E(BOND)=2041.482 E(ANGL)=3169.741 | | E(DIHE)=0.000 E(IMPR)=1145.569 E(VDW )=112.042 E(CDIH)=444.394 | | E(NOE )=2158.827 E(PLAN)=191.009 | ------------------------------------------------------------------------------- NBONDS: found 12653 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12811 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12913 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=15326.586 E(kin)=6162.490 temperature=3053.773 | | Etotal =9164.095 grad(E)=125.139 E(BOND)=1944.109 E(ANGL)=3296.354 | | E(DIHE)=0.000 E(IMPR)=983.766 E(VDW )=116.515 E(CDIH)=436.870 | | E(NOE )=2239.886 E(PLAN)=146.596 | ------------------------------------------------------------------------------- NBONDS: found 12927 intra-atom interactions NBONDS: found 12966 intra-atom interactions NBONDS: found 13051 intra-atom interactions NBONDS: found 13127 intra-atom interactions NBONDS: found 13179 intra-atom interactions NBONDS: found 13137 intra-atom interactions NBONDS: found 13114 intra-atom interactions NBONDS: found 13126 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=15331.990 E(kin)=5969.209 temperature=2957.993 | | Etotal =9362.782 grad(E)=126.922 E(BOND)=2118.761 E(ANGL)=3235.628 | | E(DIHE)=0.000 E(IMPR)=998.357 E(VDW )=120.816 E(CDIH)=478.471 | | E(NOE )=2224.303 E(PLAN)=186.446 | ------------------------------------------------------------------------------- NBONDS: found 13232 intra-atom interactions NBONDS: found 13202 intra-atom interactions NBONDS: found 13241 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13437 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=15272.234 E(kin)=5982.519 temperature=2964.589 | | Etotal =9289.715 grad(E)=120.927 E(BOND)=1913.212 E(ANGL)=3371.935 | | E(DIHE)=0.000 E(IMPR)=880.119 E(VDW )=125.748 E(CDIH)=435.175 | | E(NOE )=2399.605 E(PLAN)=163.920 | ------------------------------------------------------------------------------- NBONDS: found 13500 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13532 intra-atom interactions NBONDS: found 13459 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13589 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=15344.629 E(kin)=6014.479 temperature=2980.427 | | Etotal =9330.150 grad(E)=126.997 E(BOND)=1994.353 E(ANGL)=3356.048 | | E(DIHE)=0.000 E(IMPR)=1022.653 E(VDW )=127.011 E(CDIH)=374.775 | | E(NOE )=2291.102 E(PLAN)=164.210 | ------------------------------------------------------------------------------- NBONDS: found 13650 intra-atom interactions NBONDS: found 13737 intra-atom interactions NBONDS: found 13787 intra-atom interactions NBONDS: found 13798 intra-atom interactions NBONDS: found 13828 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13617 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=15351.112 E(kin)=6015.238 temperature=2980.803 | | Etotal =9335.874 grad(E)=126.248 E(BOND)=2162.918 E(ANGL)=3170.579 | | E(DIHE)=0.000 E(IMPR)=1175.600 E(VDW )=131.014 E(CDIH)=388.177 | | E(NOE )=2157.077 E(PLAN)=150.509 | ------------------------------------------------------------------------------- NBONDS: found 13629 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13505 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=15403.639 E(kin)=5915.013 temperature=2931.137 | | Etotal =9488.626 grad(E)=132.064 E(BOND)=2052.848 E(ANGL)=3395.184 | | E(DIHE)=0.000 E(IMPR)=1053.090 E(VDW )=128.207 E(CDIH)=483.790 | | E(NOE )=2197.018 E(PLAN)=178.488 | ------------------------------------------------------------------------------- NBONDS: found 13537 intra-atom interactions NBONDS: found 13621 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13683 intra-atom interactions NBONDS: found 13655 intra-atom interactions NBONDS: found 13564 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=15502.530 E(kin)=5844.557 temperature=2896.223 | | Etotal =9657.973 grad(E)=130.196 E(BOND)=2236.329 E(ANGL)=3405.660 | | E(DIHE)=0.000 E(IMPR)=988.230 E(VDW )=122.894 E(CDIH)=448.170 | | E(NOE )=2293.440 E(PLAN)=163.251 | ------------------------------------------------------------------------------- NBONDS: found 13571 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13451 intra-atom interactions NBONDS: found 13434 intra-atom interactions NBONDS: found 13333 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=15330.056 E(kin)=6261.077 temperature=3102.626 | | Etotal =9068.979 grad(E)=123.187 E(BOND)=2119.691 E(ANGL)=3316.245 | | E(DIHE)=0.000 E(IMPR)=741.524 E(VDW )=116.764 E(CDIH)=411.839 | | E(NOE )=2211.558 E(PLAN)=151.359 | ------------------------------------------------------------------------------- NBONDS: found 13300 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13312 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13217 intra-atom interactions NBONDS: found 13243 intra-atom interactions NBONDS: found 13348 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=15276.557 E(kin)=6032.259 temperature=2989.238 | | Etotal =9244.298 grad(E)=127.889 E(BOND)=2071.433 E(ANGL)=3207.333 | | E(DIHE)=0.000 E(IMPR)=825.305 E(VDW )=123.346 E(CDIH)=548.056 | | E(NOE )=2326.296 E(PLAN)=142.527 | ------------------------------------------------------------------------------- NBONDS: found 13385 intra-atom interactions NBONDS: found 13419 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13312 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13437 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=15377.446 E(kin)=6046.775 temperature=2996.431 | | Etotal =9330.671 grad(E)=125.886 E(BOND)=2039.622 E(ANGL)=3302.208 | | E(DIHE)=0.000 E(IMPR)=903.670 E(VDW )=128.464 E(CDIH)=545.581 | | E(NOE )=2224.774 E(PLAN)=186.352 | ------------------------------------------------------------------------------- NBONDS: found 13395 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13310 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13274 intra-atom interactions NBONDS: found 13331 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=15566.894 E(kin)=6061.911 temperature=3003.931 | | Etotal =9504.984 grad(E)=127.740 E(BOND)=2203.744 E(ANGL)=3393.039 | | E(DIHE)=0.000 E(IMPR)=988.112 E(VDW )=127.122 E(CDIH)=518.193 | | E(NOE )=2092.455 E(PLAN)=182.317 | ------------------------------------------------------------------------------- NBONDS: found 13384 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13385 intra-atom interactions NBONDS: found 13448 intra-atom interactions NBONDS: found 13433 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=15418.031 E(kin)=6125.414 temperature=3035.400 | | Etotal =9292.616 grad(E)=131.199 E(BOND)=2072.374 E(ANGL)=3214.086 | | E(DIHE)=0.000 E(IMPR)=923.895 E(VDW )=125.739 E(CDIH)=499.755 | | E(NOE )=2294.225 E(PLAN)=162.543 | ------------------------------------------------------------------------------- NBONDS: found 13378 intra-atom interactions NBONDS: found 13320 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13302 intra-atom interactions NBONDS: found 13296 intra-atom interactions NBONDS: found 13270 intra-atom interactions NBONDS: found 13261 intra-atom interactions NBONDS: found 13277 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=15268.687 E(kin)=6079.860 temperature=3012.826 | | Etotal =9188.827 grad(E)=129.850 E(BOND)=2151.761 E(ANGL)=3237.134 | | E(DIHE)=0.000 E(IMPR)=955.316 E(VDW )=121.382 E(CDIH)=443.184 | | E(NOE )=2140.137 E(PLAN)=139.913 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 13265 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24785.005 E(kin)=6079.860 temperature=3012.826 | | Etotal =18705.145 grad(E)=321.175 E(BOND)=5379.403 E(ANGL)=8092.835 | | E(DIHE)=0.000 E(IMPR)=2388.291 E(VDW )=121.382 E(CDIH)=443.184 | | E(NOE )=2140.137 E(PLAN)=139.913 | ------------------------------------------------------------------------------- NBONDS: found 13152 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13083 intra-atom interactions NBONDS: found 13058 intra-atom interactions NBONDS: found 13087 intra-atom interactions NBONDS: found 13095 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18499.242 E(kin)=6435.148 temperature=3188.886 | | Etotal =12064.094 grad(E)=225.917 E(BOND)=2547.093 E(ANGL)=4632.639 | | E(DIHE)=0.000 E(IMPR)=1455.260 E(VDW )=115.209 E(CDIH)=530.048 | | E(NOE )=2576.381 E(PLAN)=207.465 | ------------------------------------------------------------------------------- NBONDS: found 13113 intra-atom interactions NBONDS: found 13189 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13171 intra-atom interactions NBONDS: found 13171 intra-atom interactions NBONDS: found 13239 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17597.156 E(kin)=6119.587 temperature=3032.512 | | Etotal =11477.568 grad(E)=218.614 E(BOND)=2233.384 E(ANGL)=4465.102 | | E(DIHE)=0.000 E(IMPR)=1185.228 E(VDW )=116.375 E(CDIH)=522.513 | | E(NOE )=2768.204 E(PLAN)=186.762 | ------------------------------------------------------------------------------- NBONDS: found 13193 intra-atom interactions NBONDS: found 13176 intra-atom interactions NBONDS: found 13145 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13242 intra-atom interactions NBONDS: found 13326 intra-atom interactions NBONDS: found 13368 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17437.718 E(kin)=6007.200 temperature=2976.820 | | Etotal =11430.518 grad(E)=215.719 E(BOND)=2302.406 E(ANGL)=4221.879 | | E(DIHE)=0.000 E(IMPR)=1053.118 E(VDW )=122.374 E(CDIH)=540.154 | | E(NOE )=3042.060 E(PLAN)=148.528 | ------------------------------------------------------------------------------- NBONDS: found 13327 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13429 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13353 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17295.217 E(kin)=6079.239 temperature=3012.518 | | Etotal =11215.978 grad(E)=216.203 E(BOND)=2562.950 E(ANGL)=3942.372 | | E(DIHE)=0.000 E(IMPR)=1232.238 E(VDW )=125.114 E(CDIH)=440.260 | | E(NOE )=2769.980 E(PLAN)=143.065 | ------------------------------------------------------------------------------- NBONDS: found 13352 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13250 intra-atom interactions NBONDS: found 13162 intra-atom interactions NBONDS: found 13216 intra-atom interactions NBONDS: found 13209 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17263.477 E(kin)=5971.454 temperature=2959.106 | | Etotal =11292.023 grad(E)=220.961 E(BOND)=2489.464 E(ANGL)=4131.191 | | E(DIHE)=0.000 E(IMPR)=1136.166 E(VDW )=122.645 E(CDIH)=391.713 | | E(NOE )=2870.712 E(PLAN)=150.133 | ------------------------------------------------------------------------------- NBONDS: found 13151 intra-atom interactions NBONDS: found 13114 intra-atom interactions NBONDS: found 13025 intra-atom interactions NBONDS: found 13067 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 12974 intra-atom interactions NBONDS: found 12981 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17203.401 E(kin)=6008.873 temperature=2977.649 | | Etotal =11194.528 grad(E)=214.952 E(BOND)=2310.289 E(ANGL)=4362.829 | | E(DIHE)=0.000 E(IMPR)=1011.178 E(VDW )=119.739 E(CDIH)=385.767 | | E(NOE )=2861.886 E(PLAN)=142.840 | ------------------------------------------------------------------------------- NBONDS: found 13016 intra-atom interactions NBONDS: found 12984 intra-atom interactions NBONDS: found 12990 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 13034 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17194.916 E(kin)=6192.048 temperature=3068.420 | | Etotal =11002.868 grad(E)=206.429 E(BOND)=2254.397 E(ANGL)=3753.056 | | E(DIHE)=0.000 E(IMPR)=943.627 E(VDW )=114.088 E(CDIH)=494.351 | | E(NOE )=3321.075 E(PLAN)=122.274 | ------------------------------------------------------------------------------- NBONDS: found 13020 intra-atom interactions NBONDS: found 12984 intra-atom interactions NBONDS: found 12932 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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:17-Aug-96 17:39:33 created by user: X-PLOR>ATOM 1 P GUA 1 11.723 6.308 6.799 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 10.581 6.680 7.742 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 10.708 5.279 10.371 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 9.769 3.810 8.561 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.722 5.790 6.673 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.775 6.882 6.516 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.386 3.967 7.677 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 10.705 4.062 7.463 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.221 1.364 8.564 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.457 4.530 5.429 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 9.811 4.845 5.915 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.118 3.518 6.898 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.730 3.152 5.275 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.804 2.695 5.521 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 11.634 3.885 4.865 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.387 3.745 3.220 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.307 3.290 4.105 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.288 2.809 3.415 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 10.748 2.748 3.108 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.028 0.335 3.564 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.554 3.075 2.123 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.019 4.365 1.381 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 11.036 3.250 1.277 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.612 3.765 1.152 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.484 3.609 0.300 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.938 4.711 2.153 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.796 4.466 3.144 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.137 4.395 3.590 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.495 1.088 4.924 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.175 1.680 7.082 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.596 1.994 4.371 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.054 3.091 6.746 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.209 2.373 6.142 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.681 3.464 4.960 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.024 3.916 5.078 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.652 3.761 5.885 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.854 0.311 8.185 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.470 1.272 7.590 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.002 1.139 7.953 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 11.086 1.591 5.804 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.129 0.365 6.842 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.563 0.285 5.909 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.351 0.120 6.663 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.814 0.595 6.094 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.081 0.686 6.699 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 8.750 -0.326 5.597 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.769 0.375 4.821 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.176 1.801 4.977 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.165 0.630 4.610 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 11.339 0.707 2.768 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.702 1.934 2.632 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 8.442 1.235 3.620 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.157 -0.255 2.706 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.809 -1.788 2.352 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.003 2.448 1.670 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.630 2.183 1.567 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.567 1.117 1.540 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.380 2.882 1.774 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 7.690 3.698 1.838 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.315 1.173 3.935 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.191 1.441 4.356 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.689 2.528 3.919 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 10.049 2.101 3.901 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.621 0.409 5.075 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.441 0.195 3.992 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.420 1.614 5.249 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 10.342 0.235 4.892 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.059 3.018 5.242 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.880 1.698 4.649 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 9.413 -1.361 5.246 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.398 -1.281 6.575 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.910 -2.945 6.947 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.392 -1.019 7.415 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.115 -2.119 5.823 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.465 -2.744 5.867 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.993 -1.536 5.218 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.490 -2.153 6.157 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.225 -3.128 5.146 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 6.862 -3.146 5.593 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.165 -2.518 3.256 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.670 -2.854 3.886 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.645 -2.269 3.056 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.192 -0.843 3.424 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.720 0.655 4.908 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.601 -0.082 4.552 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.699 -1.034 2.369 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.280 -1.179 1.929 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.239 1.466 1.586 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.366 1.957 2.153 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.494 2.436 1.435 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.973 2.555 1.586 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.028 2.726 0.839 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.823 1.108 3.335 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.099 1.192 3.045 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.903 -2.649 3.471 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.419 -2.658 3.722 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.336 -3.596 2.948 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.690 -2.433 3.818 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.744 -1.250 5.132 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.936 -2.043 4.310 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.740 -2.888 5.281 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.761 -5.000 5.286 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.543 -5.843 4.386 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 8.447 -6.750 4.042 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.873 -4.159 5.379 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.353 -5.566 3.962 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 7.162 -4.550 2.915 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.339 -4.608 4.674 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.000 -4.265 4.446 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.034 -4.595 3.907 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 6.140 -4.523 1.936 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.349 -3.986 2.311 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 6.127 -3.981 1.165 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.600 -2.200 2.766 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.919 -1.127 2.797 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.386 -2.035 0.012 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.866 -1.705 0.840 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.498 -2.031 -0.418 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.820 -0.893 -0.572 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.383 0.721 1.666 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.148 1.006 1.945 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.447 1.011 1.440 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.118 1.746 0.009 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.814 0.919 2.666 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.211 -1.800 3.043 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 4.950 -1.877 2.965 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.111 -2.082 3.306 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.833 -4.448 2.699 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.350 -3.780 2.130 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.641 -4.973 1.527 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.564 -4.725 2.748 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.290 -4.818 3.970 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.386 -3.986 3.147 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.891 -5.602 2.390 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.751 -6.579 3.142 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.090 -6.799 3.719 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.608 -7.009 3.621 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.930 -6.377 2.558 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.214 -6.239 1.660 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.776 -6.059 1.559 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.038 -6.384 2.345 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.799 -6.627 0.273 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.045 -6.109 0.082 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.684 -5.286 0.167 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.730 -4.867 0.447 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.096 -5.032 -0.123 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 3.336 -4.263 0.641 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.874 -3.781 -0.197 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.924 -2.993 -0.007 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.216 -2.414 -0.898 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.355 -3.693 -3.088 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.012 -3.553 -2.084 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.929 -1.561 -1.329 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.180 -0.800 -0.454 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.407 0.098 -0.679 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.498 -1.770 0.669 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.818 1.499 1.208 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 3.655 -3.299 -0.255 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.909 -2.356 0.609 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.121 -2.458 2.181 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.936 -4.140 1.476 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.565 -5.446 -0.200 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.383 -4.074 1.258 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.591 -5.565 0.371 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.743 -5.600 0.159 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.209 -6.069 0.879 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.750 -4.371 2.343 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.016 -6.357 0.324 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.102 -7.421 0.731 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 0.989 -8.001 1.079 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.769 -8.505 -0.318 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.732 -6.487 -0.483 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.501 -6.912 -0.608 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.748 -5.752 -1.496 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.510 -7.234 -1.350 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.588 -6.145 -1.098 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.271 -6.086 0.483 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.963 -5.260 -2.770 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.339 -5.001 -0.797 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.019 -4.006 -1.829 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.207 -4.220 -1.034 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.289 -2.547 -0.653 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.764 -2.363 -0.631 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.765 -1.570 0.104 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.944 -1.822 -3.920 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.777 -1.545 -2.422 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.671 -1.094 -1.262 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.338 -0.586 -1.354 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.181 -0.108 0.117 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.201 -0.437 -0.345 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.142 0.237 -0.569 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.013 -2.042 1.686 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.290 -4.081 -0.208 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.023 -3.995 1.023 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.327 -4.452 0.376 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.717 -4.205 -1.186 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.664 -3.762 -0.416 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.062 -5.086 -1.615 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.878 -5.134 -2.439 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.295 -5.829 -0.782 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.661 -4.669 -1.460 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.208 -5.310 -1.265 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.702 -6.870 -3.202 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.230 -8.030 -2.890 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.821 -7.328 -2.818 1.00 0.00 A 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C2' URI 9 -10.239 -4.002 3.716 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.443 -3.532 1.124 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.985 -4.125 3.045 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.351 -3.961 2.421 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.738 -3.628 2.436 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -12.245 -4.258 -1.268 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.265 -5.714 2.631 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.793 -6.650 2.210 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.026 -5.290 4.943 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.857 -6.114 5.495 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.243 -4.231 2.982 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.466 -4.288 1.530 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.706 -3.779 0.143 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.311 -4.998 0.015 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.756 -2.877 2.589 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.780 -2.020 1.748 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.801 -4.032 1.652 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.647 -2.618 -0.232 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -12.571 -1.629 4.925 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.409 -1.917 4.103 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.616 -3.866 3.002 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.927 -2.776 3.491 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.874 -4.497 3.720 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.341 -4.564 -1.595 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -14.494 -4.736 5.969 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -13.946 -5.095 5.437 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.145 -4.978 6.755 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -14.692 -3.332 6.406 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.388 -4.525 5.321 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.115 -3.986 5.397 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.993 -3.903 3.176 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.565 -2.088 3.082 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.223 -1.516 3.264 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -12.192 -2.801 4.958 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.995 -2.491 -0.997 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.336 -2.450 3.042 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.983 -2.432 0.622 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.195 -2.139 2.034 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.943 -2.066 2.848 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.041 -1.130 1.893 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.074 -2.631 4.518 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -12.785 -0.456 5.645 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.552 1.404 4.357 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.420 -0.242 0.813 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.012 0.603 5.587 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.879 0.288 3.243 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.174 0.779 4.882 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.075 0.264 0.141 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.078 0.235 2.892 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.388 0.390 2.734 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -14.195 -0.587 -1.199 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.862 0.074 2.041 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.458 1.213 3.932 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.062 1.089 3.925 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -12.439 0.989 5.541 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.682 0.766 0.506 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.590 0.110 0.340 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -16.455 -0.780 -0.738 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.881 -0.600 -2.062 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.271 -1.012 -1.846 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -15.436 -0.229 -0.357 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.019 -1.493 4.660 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.813 -0.846 1.755 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.521 -1.143 0.739 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.783 2.268 4.968 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.492 0.931 1.678 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.940 1.262 1.631 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.200 0.377 4.437 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.533 1.354 2.140 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.116 0.543 1.250 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.721 1.703 2.696 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.349 3.425 1.551 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.770 3.181 -1.747 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.973 3.251 3.495 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.041 4.225 2.661 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.201 4.042 4.876 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.269 5.230 2.509 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.839 5.278 3.329 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.519 5.617 1.144 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.248 5.363 1.542 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.932 5.099 2.865 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.542 4.738 0.871 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.730 4.944 2.904 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.103 3.830 2.455 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.570 3.226 3.575 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.412 3.158 2.680 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.633 4.781 2.066 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.814 4.027 -1.561 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.052 5.355 1.112 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -11.858 5.200 4.918 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.824 5.230 4.666 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.929 4.385 -1.018 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.464 3.945 3.928 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.390 3.148 -0.279 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.449 5.441 4.092 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -9.773 4.914 3.256 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.559 5.221 -0.160 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.570 5.658 3.375 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.640 5.707 2.764 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.221 4.901 1.820 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.265 5.625 2.752 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.683 6.638 1.189 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -8.902 7.152 3.848 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.713 7.115 1.024 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -9.174 6.164 1.155 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.203 6.333 0.308 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.332 6.576 3.439 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.757 7.328 -1.537 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.325 7.691 1.057 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.053 6.881 1.207 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.824 7.184 -0.282 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -8.070 6.136 -1.031 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.366 5.517 -0.173 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -9.148 6.208 0.134 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -7.167 6.979 3.050 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.856 7.188 -1.411 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -8.556 7.059 -1.781 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.766 7.356 0.352 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.869 6.662 3.117 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -7.607 7.969 2.335 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.236 8.049 -3.018 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -7.409 7.627 4.566 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -7.855 8.227 2.631 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.128 7.679 1.923 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.707 6.083 2.353 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -7.839 6.491 2.692 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.455 4.757 2.235 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.471 6.716 2.263 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.957 5.943 1.491 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.824 7.742 1.848 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -5.738 7.464 2.691 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.651 6.836 1.586 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.785 5.476 2.319 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.758 6.875 -1.016 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.467 8.476 0.260 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.169 8.513 -0.534 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.534 8.070 -1.842 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.591 6.730 -2.589 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.062 7.083 0.597 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.234 7.797 -1.836 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.223 7.608 -2.613 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.661 5.770 -2.169 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.552 5.257 0.041 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.195 7.891 -0.802 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.432 6.930 -0.198 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.650 5.949 0.183 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.764 7.609 0.984 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.361 7.985 1.430 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.464 5.956 -2.393 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.261 7.285 -0.571 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.545 5.808 -2.951 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.897 6.955 -3.586 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.243 8.566 -2.545 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -3.938 8.931 -1.239 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.533 8.951 -2.843 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.795 7.174 -5.128 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -3.957 7.683 -1.192 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.692 6.038 -0.056 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.065 7.107 1.800 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.370 5.260 0.985 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.731 7.179 -0.611 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.060 6.622 -0.842 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.224 6.489 0.179 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.446 6.827 -2.151 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.163 7.031 -3.065 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.272 6.501 -0.971 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.229 6.338 -1.963 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -4.022 6.662 -4.216 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.329 7.482 -4.816 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.988 7.459 -4.714 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.568 5.685 -4.242 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.811 6.916 -3.480 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -3.622 5.337 -3.983 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.241 6.177 -2.723 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.316 4.757 -4.903 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.383 5.838 -3.545 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -3.133 3.848 -4.280 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.258 4.678 -4.417 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.195 4.276 -2.605 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.495 3.663 -2.885 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.480 4.332 -1.672 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.727 4.147 -1.818 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.037 4.576 -2.707 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.861 2.331 -4.209 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -3.203 2.032 -0.985 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.277 3.024 -0.093 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.851 2.653 0.453 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.879 3.262 -0.490 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.538 1.729 0.409 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.193 3.898 0.555 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.555 3.692 1.070 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.120 4.424 -3.070 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.172 3.710 -2.977 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.675 4.115 -5.308 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -2.260 3.814 -5.908 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.196 5.938 -3.862 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -0.836 4.823 -1.418 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.400 5.253 -4.178 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.762 4.838 -6.318 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.295 5.127 -7.051 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -2.112 4.943 -6.977 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.468 5.121 -5.863 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.034 5.041 -5.722 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.959 3.793 -5.008 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -1.512 3.466 -6.190 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.622 2.215 -5.832 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.678 2.808 -5.855 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.543 1.907 -5.547 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.805 1.868 -4.786 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.214 0.743 -5.286 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.546 1.921 -4.513 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.321 3.257 -2.810 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.375 3.376 -2.991 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.914 1.468 -4.104 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.363 0.840 -2.163 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.535 2.932 -1.608 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.144 2.657 -1.623 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.097 1.972 -0.444 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.226 1.719 0.170 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.710 1.534 -0.266 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 0.218 3.991 -1.477 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.364 2.983 -0.703 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.043 2.746 -5.506 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.961 1.655 -4.447 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.742 1.027 -6.530 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.179 2.179 -5.353 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.703 3.234 -4.816 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.467 2.394 -4.096 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.629 2.560 -5.347 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 -0.386 1.520 -8.247 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.140 2.866 -8.415 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.590 3.052 -7.452 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.049 2.437 -5.836 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.642 1.059 -6.724 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.622 1.262 -5.733 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.835 2.295 -6.406 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.302 0.854 -7.152 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.476 0.931 -5.844 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 0.936 -1.300 -5.772 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 2.449 0.275 -5.525 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.494 -1.492 -4.965 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.258 -0.016 -2.938 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.227 1.636 -2.156 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.077 0.536 -3.051 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.735 0.032 -3.844 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.358 -0.674 -4.024 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.009 1.415 -1.518 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.497 2.388 -1.542 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.515 2.224 0.149 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.499 1.418 -0.615 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.818 1.300 0.325 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.728 2.179 -3.516 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.097 2.088 -2.331 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.939 -0.571 -4.818 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.694 -0.378 -3.679 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.997 -0.680 -5.265 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.813 -1.045 -5.629 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.656 -0.162 -5.791 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 1.946 0.535 -4.471 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.349 -0.145 -5.456 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.536 0.710 -7.448 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.852 -1.117 -7.847 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.207 0.533 -8.309 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.751 0.770 -6.361 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.854 -0.718 -6.140 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.642 -0.418 -5.459 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.259 -0.536 -6.317 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.576 -2.010 -6.122 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.429 -2.252 -5.906 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.362 -1.134 -5.268 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.528 -1.665 -4.483 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.397 -2.121 -3.569 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.892 0.065 -3.605 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.043 0.965 -3.885 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.607 0.380 -4.644 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.100 0.744 -3.562 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.410 -1.850 -4.263 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.148 0.326 -1.637 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.081 -0.187 -0.272 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.440 0.779 -2.760 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.868 1.693 -0.846 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.142 0.229 -3.475 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.840 1.409 -2.173 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.373 -1.308 -4.203 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.075 -1.836 -3.746 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.295 -2.402 -4.633 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.430 -3.253 -4.321 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.383 -0.570 -5.575 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.036 -0.162 -4.473 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.251 0.184 -5.947 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.905 -1.238 -6.769 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.415 2.535 -7.052 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.684 -2.455 -7.435 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.322 -0.898 -5.688 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.261 -3.134 -4.838 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.949 -2.118 -5.154 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.809 -2.951 -5.216 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.569 -1.608 -4.713 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.498 -0.908 -4.558 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.190 -1.259 -4.993 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.125 -3.523 -2.802 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.252 -2.048 -2.767 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.523 -0.618 -3.127 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.981 -0.865 -2.534 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.794 -0.200 -1.725 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.924 0.487 -1.064 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.753 -1.291 -0.071 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 6.976 -1.554 -0.325 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.080 -0.241 0.292 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.844 2.377 -0.236 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.425 1.812 0.509 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.135 1.596 -1.934 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.206 1.894 -0.211 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.330 2.889 -2.462 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.143 0.972 -2.939 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.978 -0.524 -2.637 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.016 0.752 -3.286 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.060 -2.517 -3.200 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.390 -0.771 -2.536 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.475 -0.152 -2.839 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.281 -3.348 -3.121 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.111 -2.463 -3.723 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.477 -1.404 -3.463 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.618 -1.618 -4.736 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 8.794 -2.839 -5.350 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.507 -3.061 -5.899 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.672 -0.981 -6.630 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.168 -1.047 -4.899 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.134 -1.391 -4.316 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.744 -1.374 -3.843 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.877 -1.680 -3.805 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.785 -2.087 -3.273 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.527 -2.682 -3.235 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 9.970 -2.502 -1.738 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.704 -1.797 -1.555 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 8.712 -2.294 -0.562 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.152 -2.062 -1.420 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.765 -1.469 -1.316 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.068 -0.791 -2.228 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.943 -0.521 -0.703 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.612 -0.972 0.730 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.737 1.853 -0.854 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.273 2.797 -0.908 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.862 2.439 0.827 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.067 2.683 -0.403 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.012 2.080 0.871 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.586 0.370 -1.971 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.126 0.967 -1.117 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.093 0.778 -1.323 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.431 0.394 -1.541 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.848 -0.058 -1.530 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.758 -2.057 -0.654 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.994 -1.002 -2.553 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.324 -1.261 -2.826 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.438 -1.593 -2.727 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.783 -0.698 -3.670 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.298 -2.900 -1.640 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.574 -3.588 -3.175 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.840 -1.623 -3.040 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.161 -1.775 -1.669 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.355 -2.205 -1.192 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.720 -3.316 -0.543 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.661 -0.402 0.238 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.886 1.554 -1.881 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.540 -0.836 0.573 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.941 -0.101 0.224 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.599 0.687 0.555 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.024 -1.753 -0.131 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.823 2.232 -2.120 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.668 -0.744 -0.954 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.687 3.306 0.267 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.355 2.834 0.336 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 10.947 3.793 -0.224 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.820 3.865 -1.718 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.626 1.362 -0.231 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.216 2.830 -0.951 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.040 4.094 0.513 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.980 2.941 -2.157 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.285 2.129 -0.633 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 11.687 4.611 -0.603 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.056 0.800 1.041 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.305 -1.129 1.677 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.031 1.947 -1.344 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.051 2.618 -2.763 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.305 2.198 -0.221 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 12.220 2.970 -0.862 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.848 -1.643 0.175 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 =10998.648 grad(E)=212.114 E(BOND)=2169.841 E(ANGL)=3861.537 | | E(DIHE)=0.000 E(IMPR)=1083.516 E(VDW )=111.397 E(CDIH)=465.735 | | E(NOE )=3207.266 E(PLAN)=99.356 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 10998.6 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18095 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =28113.103 grad(E)=201.711 E(BOND)=2954.019 E(ANGL)=8939.527 | | E(DIHE)=0.000 E(IMPR)=1834.218 E(VDW )=190.850 E(CDIH)=1249.241 | | E(NOE )=12649.422 E(PLAN)=295.827 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 28113.1 (real) X-PLOR>if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 12916 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35314.057 E(kin)=6139.067 temperature=3042.165 | | Etotal =29174.990 grad(E)=395.572 E(BOND)=2169.841 E(ANGL)=3861.537 | | E(DIHE)=0.000 E(IMPR)=1083.516 E(VDW )=124.067 E(CDIH)=18629.408 | | E(NOE )=3207.266 E(PLAN)=99.356 | ------------------------------------------------------------------------------- NBONDS: found 12939 intra-atom interactions NBONDS: found 12964 intra-atom interactions NBONDS: found 13005 intra-atom interactions NBONDS: found 12998 intra-atom interactions NBONDS: found 12988 intra-atom interactions NBONDS: found 12919 intra-atom interactions NBONDS: found 12874 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12735 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12636 intra-atom interactions NBONDS: found 12623 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12537 intra-atom interactions NBONDS: found 12496 intra-atom interactions NBONDS: found 12446 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12262 intra-atom interactions NBONDS: found 12187 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12025 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=17574.356 E(kin)=7521.742 temperature=3727.339 | | Etotal =10052.614 grad(E)=201.091 E(BOND)=1713.291 E(ANGL)=3447.204 | | E(DIHE)=0.000 E(IMPR)=1031.623 E(VDW )=94.903 E(CDIH)=405.549 | | E(NOE )=3222.841 E(PLAN)=137.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.26350 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 11948 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17585.060 E(kin)=7521.742 temperature=3727.339 | | Etotal =10063.318 grad(E)=201.091 E(BOND)=1713.291 E(ANGL)=3447.204 | | E(DIHE)=0.000 E(IMPR)=1031.623 E(VDW )=105.607 E(CDIH)=405.549 | | E(NOE )=3222.841 E(PLAN)=137.203 | ------------------------------------------------------------------------------- NBONDS: found 11843 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11639 intra-atom interactions NBONDS: found 11587 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11363 intra-atom interactions NBONDS: found 11277 intra-atom interactions NBONDS: found 11237 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11136 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 10888 intra-atom interactions NBONDS: found 10854 intra-atom interactions NBONDS: found 10728 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10539 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12155.701 E(kin)=6488.492 temperature=3215.320 | | Etotal =5667.209 grad(E)=154.652 E(BOND)=1286.121 E(ANGL)=2091.372 | | E(DIHE)=0.000 E(IMPR)=476.913 E(VDW )=80.186 E(CDIH)=227.689 | | E(NOE )=1438.618 E(PLAN)=66.311 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.10873 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 10527 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12164.693 E(kin)=6488.492 temperature=3215.320 | | Etotal =5676.201 grad(E)=154.652 E(BOND)=1286.121 E(ANGL)=2091.372 | | E(DIHE)=0.000 E(IMPR)=476.913 E(VDW )=89.178 E(CDIH)=227.689 | | E(NOE )=1438.618 E(PLAN)=66.311 | ------------------------------------------------------------------------------- NBONDS: found 10496 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10338 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10151 intra-atom interactions NBONDS: found 10125 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 9977 intra-atom interactions NBONDS: found 9937 intra-atom interactions NBONDS: found 9898 intra-atom interactions NBONDS: found 9889 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9793 intra-atom interactions NBONDS: found 9746 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10444.474 E(kin)=5769.452 temperature=2859.006 | | Etotal =4675.021 grad(E)=151.226 E(BOND)=1069.017 E(ANGL)=1904.124 | | E(DIHE)=0.000 E(IMPR)=584.757 E(VDW )=76.567 E(CDIH)=20.087 | | E(NOE )=980.094 E(PLAN)=40.376 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00316 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9733 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10453.077 E(kin)=5769.452 temperature=2859.006 | | Etotal =4683.624 grad(E)=151.226 E(BOND)=1069.017 E(ANGL)=1904.124 | | E(DIHE)=0.000 E(IMPR)=584.757 E(VDW )=85.170 E(CDIH)=20.087 | | E(NOE )=980.094 E(PLAN)=40.376 | ------------------------------------------------------------------------------- NBONDS: found 9713 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9137 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9076 intra-atom interactions NBONDS: found 9019 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10082.679 E(kin)=5680.166 temperature=2814.761 | | Etotal =4402.513 grad(E)=148.805 E(BOND)=1204.491 E(ANGL)=1663.529 | | E(DIHE)=0.000 E(IMPR)=482.100 E(VDW )=62.470 E(CDIH)=30.019 | | E(NOE )=918.861 E(PLAN)=41.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00527 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8997 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10089.588 E(kin)=5680.166 temperature=2814.761 | | Etotal =4409.422 grad(E)=148.805 E(BOND)=1204.491 E(ANGL)=1663.529 | | E(DIHE)=0.000 E(IMPR)=482.100 E(VDW )=69.379 E(CDIH)=30.019 | | E(NOE )=918.861 E(PLAN)=41.043 | ------------------------------------------------------------------------------- NBONDS: found 8941 intra-atom interactions NBONDS: found 8892 intra-atom interactions NBONDS: found 8903 intra-atom interactions NBONDS: found 8843 intra-atom interactions NBONDS: found 8792 intra-atom interactions NBONDS: found 8760 intra-atom interactions NBONDS: found 8726 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8685 intra-atom interactions NBONDS: found 8653 intra-atom interactions NBONDS: found 8608 intra-atom interactions NBONDS: found 8577 intra-atom interactions NBONDS: found 8532 intra-atom interactions NBONDS: found 8533 intra-atom interactions NBONDS: found 8529 intra-atom interactions NBONDS: found 8548 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10150.848 E(kin)=5365.561 temperature=2658.861 | | Etotal =4785.287 grad(E)=155.428 E(BOND)=1250.295 E(ANGL)=1883.674 | | E(DIHE)=0.000 E(IMPR)=518.434 E(VDW )=58.776 E(CDIH)=36.712 | | E(NOE )=962.656 E(PLAN)=74.740 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.966858 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8537 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10157.286 E(kin)=5365.561 temperature=2658.861 | | Etotal =4791.725 grad(E)=155.429 E(BOND)=1250.295 E(ANGL)=1883.674 | | E(DIHE)=0.000 E(IMPR)=518.434 E(VDW )=65.214 E(CDIH)=36.712 | | E(NOE )=962.656 E(PLAN)=74.740 | ------------------------------------------------------------------------------- NBONDS: found 8483 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8454 intra-atom interactions NBONDS: found 8411 intra-atom interactions NBONDS: found 8431 intra-atom interactions NBONDS: found 8434 intra-atom interactions NBONDS: found 8415 intra-atom interactions NBONDS: found 8421 intra-atom interactions NBONDS: found 8426 intra-atom interactions NBONDS: found 8425 intra-atom interactions NBONDS: found 8412 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8392 intra-atom interactions NBONDS: found 8384 intra-atom interactions NBONDS: found 8378 intra-atom interactions NBONDS: found 8417 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10984.514 E(kin)=5433.107 temperature=2692.333 | | Etotal =5551.407 grad(E)=155.971 E(BOND)=1320.108 E(ANGL)=2049.951 | | E(DIHE)=0.000 E(IMPR)=628.970 E(VDW )=53.092 E(CDIH)=33.067 | | E(NOE )=1356.396 E(PLAN)=109.822 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.997160 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8396 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10990.199 E(kin)=5433.107 temperature=2692.333 | | Etotal =5557.092 grad(E)=155.971 E(BOND)=1320.108 E(ANGL)=2049.951 | | E(DIHE)=0.000 E(IMPR)=628.970 E(VDW )=58.777 E(CDIH)=33.067 | | E(NOE )=1356.396 E(PLAN)=109.822 | ------------------------------------------------------------------------------- NBONDS: found 8423 intra-atom interactions NBONDS: found 8380 intra-atom interactions NBONDS: found 8361 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8426 intra-atom interactions NBONDS: found 8474 intra-atom interactions NBONDS: found 8535 intra-atom interactions NBONDS: found 8555 intra-atom interactions NBONDS: found 8545 intra-atom interactions NBONDS: found 8555 intra-atom interactions NBONDS: found 8587 intra-atom interactions NBONDS: found 8616 intra-atom interactions NBONDS: found 8659 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10808.068 E(kin)=5661.718 temperature=2805.619 | | Etotal =5146.350 grad(E)=155.725 E(BOND)=1284.831 E(ANGL)=2171.309 | | E(DIHE)=0.000 E(IMPR)=558.965 E(VDW )=68.461 E(CDIH)=28.657 | | E(NOE )=966.871 E(PLAN)=67.255 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.05872 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8665 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10815.470 E(kin)=5661.718 temperature=2805.619 | | Etotal =5153.752 grad(E)=155.725 E(BOND)=1284.831 E(ANGL)=2171.309 | | E(DIHE)=0.000 E(IMPR)=558.965 E(VDW )=75.864 E(CDIH)=28.657 | | E(NOE )=966.871 E(PLAN)=67.255 | ------------------------------------------------------------------------------- NBONDS: found 8693 intra-atom interactions NBONDS: found 8716 intra-atom interactions NBONDS: found 8760 intra-atom interactions NBONDS: found 8807 intra-atom interactions NBONDS: found 8850 intra-atom interactions NBONDS: found 8844 intra-atom interactions NBONDS: found 8832 intra-atom interactions NBONDS: found 8873 intra-atom interactions NBONDS: found 8936 intra-atom interactions NBONDS: found 9019 intra-atom interactions NBONDS: found 9080 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9273 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9842.736 E(kin)=5288.832 temperature=2620.838 | | Etotal =4553.905 grad(E)=153.354 E(BOND)=1197.102 E(ANGL)=1866.391 | | E(DIHE)=0.000 E(IMPR)=533.349 E(VDW )=116.120 E(CDIH)=41.007 | | E(NOE )=728.200 E(PLAN)=71.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00801 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9312 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9855.750 E(kin)=5288.832 temperature=2620.838 | | Etotal =4566.918 grad(E)=153.355 E(BOND)=1197.102 E(ANGL)=1866.391 | | E(DIHE)=0.000 E(IMPR)=533.349 E(VDW )=129.134 E(CDIH)=41.007 | | E(NOE )=728.200 E(PLAN)=71.736 | ------------------------------------------------------------------------------- NBONDS: found 9316 intra-atom interactions NBONDS: found 9378 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9739 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9710.123 E(kin)=5024.510 temperature=2489.856 | | Etotal =4685.613 grad(E)=157.647 E(BOND)=1251.498 E(ANGL)=1895.601 | | E(DIHE)=0.000 E(IMPR)=553.688 E(VDW )=151.328 E(CDIH)=64.002 | | E(NOE )=724.697 E(PLAN)=44.800 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.976414 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9767 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9727.098 E(kin)=5024.510 temperature=2489.856 | | Etotal =4702.587 grad(E)=157.648 E(BOND)=1251.498 E(ANGL)=1895.601 | | E(DIHE)=0.000 E(IMPR)=553.688 E(VDW )=168.302 E(CDIH)=64.002 | | E(NOE )=724.697 E(PLAN)=44.800 | ------------------------------------------------------------------------------- NBONDS: found 9829 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9907 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9851 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9890 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9513.412 E(kin)=5067.804 temperature=2511.310 | | Etotal =4445.608 grad(E)=147.092 E(BOND)=1166.735 E(ANGL)=1797.761 | | E(DIHE)=0.000 E(IMPR)=479.547 E(VDW )=171.411 E(CDIH)=28.174 | | E(NOE )=768.971 E(PLAN)=33.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00452 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9917 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9532.785 E(kin)=5067.804 temperature=2511.310 | | Etotal =4464.981 grad(E)=147.092 E(BOND)=1166.735 E(ANGL)=1797.761 | | E(DIHE)=0.000 E(IMPR)=479.547 E(VDW )=190.783 E(CDIH)=28.174 | | E(NOE )=768.971 E(PLAN)=33.008 | ------------------------------------------------------------------------------- NBONDS: found 9961 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10106 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10112 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10017 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9970.540 E(kin)=4881.244 temperature=2418.861 | | Etotal =5089.296 grad(E)=156.644 E(BOND)=1302.181 E(ANGL)=1963.072 | | E(DIHE)=0.000 E(IMPR)=496.611 E(VDW )=184.645 E(CDIH)=47.727 | | E(NOE )=1053.228 E(PLAN)=41.832 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.987290 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9983 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9991.363 E(kin)=4881.244 temperature=2418.861 | | Etotal =5110.119 grad(E)=156.645 E(BOND)=1302.181 E(ANGL)=1963.072 | | E(DIHE)=0.000 E(IMPR)=496.611 E(VDW )=205.469 E(CDIH)=47.727 | | E(NOE )=1053.228 E(PLAN)=41.832 | ------------------------------------------------------------------------------- NBONDS: found 9922 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9781 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9549 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9892.964 E(kin)=4774.549 temperature=2365.990 | | Etotal =5118.415 grad(E)=161.276 E(BOND)=1351.032 E(ANGL)=2058.016 | | E(DIHE)=0.000 E(IMPR)=517.577 E(VDW )=180.957 E(CDIH)=86.040 | | E(NOE )=877.271 E(PLAN)=47.521 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.985829 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9535 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9913.226 E(kin)=4774.549 temperature=2365.990 | | Etotal =5138.677 grad(E)=161.276 E(BOND)=1351.032 E(ANGL)=2058.016 | | E(DIHE)=0.000 E(IMPR)=517.577 E(VDW )=201.219 E(CDIH)=86.040 | | E(NOE )=877.271 E(PLAN)=47.521 | ------------------------------------------------------------------------------- NBONDS: found 9499 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9374 intra-atom interactions NBONDS: found 9354 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9537.751 E(kin)=4703.613 temperature=2330.838 | | Etotal =4834.138 grad(E)=157.887 E(BOND)=1307.800 E(ANGL)=1925.264 | | E(DIHE)=0.000 E(IMPR)=625.020 E(VDW )=156.414 E(CDIH)=81.950 | | E(NOE )=686.302 E(PLAN)=51.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.991846 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 9365 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9555.018 E(kin)=4703.613 temperature=2330.838 | | Etotal =4851.406 grad(E)=157.889 E(BOND)=1307.800 E(ANGL)=1925.264 | | E(DIHE)=0.000 E(IMPR)=625.020 E(VDW )=173.682 E(CDIH)=81.950 | | E(NOE )=686.302 E(PLAN)=51.388 | ------------------------------------------------------------------------------- NBONDS: found 9332 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9358 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9081 intra-atom interactions NBONDS: found 9059 intra-atom interactions NBONDS: found 9028 intra-atom interactions NBONDS: found 8940 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8914.675 E(kin)=4748.687 temperature=2353.174 | | Etotal =4165.987 grad(E)=149.487 E(BOND)=1134.338 E(ANGL)=1844.130 | | E(DIHE)=0.000 E(IMPR)=449.461 E(VDW )=139.760 E(CDIH)=45.206 | | E(NOE )=522.100 E(PLAN)=30.993 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02312 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8865 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8929.902 E(kin)=4748.687 temperature=2353.174 | | Etotal =4181.215 grad(E)=149.488 E(BOND)=1134.338 E(ANGL)=1844.130 | | E(DIHE)=0.000 E(IMPR)=449.461 E(VDW )=154.987 E(CDIH)=45.206 | | E(NOE )=522.100 E(PLAN)=30.993 | ------------------------------------------------------------------------------- NBONDS: found 8796 intra-atom interactions NBONDS: found 8753 intra-atom interactions NBONDS: found 8720 intra-atom interactions NBONDS: found 8706 intra-atom interactions NBONDS: found 8717 intra-atom interactions NBONDS: found 8739 intra-atom interactions NBONDS: found 8699 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8543 intra-atom interactions NBONDS: found 8504 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8627.542 E(kin)=4384.000 temperature=2172.456 | | Etotal =4243.542 grad(E)=144.796 E(BOND)=1100.143 E(ANGL)=1715.819 | | E(DIHE)=0.000 E(IMPR)=607.874 E(VDW )=90.429 E(CDIH)=31.950 | | E(NOE )=637.090 E(PLAN)=60.236 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.965536 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8483 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8636.888 E(kin)=4384.000 temperature=2172.456 | | Etotal =4252.889 grad(E)=144.798 E(BOND)=1100.143 E(ANGL)=1715.819 | | E(DIHE)=0.000 E(IMPR)=607.874 E(VDW )=99.776 E(CDIH)=31.950 | | E(NOE )=637.090 E(PLAN)=60.236 | ------------------------------------------------------------------------------- NBONDS: found 8435 intra-atom interactions NBONDS: found 8411 intra-atom interactions NBONDS: found 8362 intra-atom interactions NBONDS: found 8333 intra-atom interactions NBONDS: found 8253 intra-atom interactions NBONDS: found 8212 intra-atom interactions NBONDS: found 8194 intra-atom interactions NBONDS: found 8186 intra-atom interactions NBONDS: found 8141 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8465.856 E(kin)=4486.590 temperature=2223.294 | | Etotal =3979.265 grad(E)=139.835 E(BOND)=1168.609 E(ANGL)=1666.997 | | E(DIHE)=0.000 E(IMPR)=476.403 E(VDW )=77.674 E(CDIH)=50.402 | | E(NOE )=492.402 E(PLAN)=46.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01059 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8141 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8473.655 E(kin)=4486.590 temperature=2223.294 | | Etotal =3987.064 grad(E)=139.836 E(BOND)=1168.609 E(ANGL)=1666.997 | | E(DIHE)=0.000 E(IMPR)=476.403 E(VDW )=85.473 E(CDIH)=50.402 | | E(NOE )=492.402 E(PLAN)=46.778 | ------------------------------------------------------------------------------- NBONDS: found 8156 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8123 intra-atom interactions NBONDS: found 8153 intra-atom interactions NBONDS: found 8138 intra-atom interactions NBONDS: found 8132 intra-atom interactions NBONDS: found 8148 intra-atom interactions NBONDS: found 8155 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8505.218 E(kin)=4414.859 temperature=2187.748 | | Etotal =4090.359 grad(E)=143.087 E(BOND)=1185.043 E(ANGL)=1724.737 | | E(DIHE)=0.000 E(IMPR)=474.461 E(VDW )=100.227 E(CDIH)=46.303 | | E(NOE )=515.557 E(PLAN)=44.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01756 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8155 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8515.446 E(kin)=4414.859 temperature=2187.748 | | Etotal =4100.587 grad(E)=143.088 E(BOND)=1185.043 E(ANGL)=1724.737 | | E(DIHE)=0.000 E(IMPR)=474.461 E(VDW )=110.455 E(CDIH)=46.303 | | E(NOE )=515.557 E(PLAN)=44.031 | ------------------------------------------------------------------------------- NBONDS: found 8169 intra-atom interactions NBONDS: found 8176 intra-atom interactions NBONDS: found 8126 intra-atom interactions NBONDS: found 8104 intra-atom interactions NBONDS: found 8125 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8113 intra-atom interactions NBONDS: found 8102 intra-atom interactions NBONDS: found 8126 intra-atom interactions NBONDS: found 8140 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8163.887 E(kin)=4211.905 temperature=2087.176 | | Etotal =3951.982 grad(E)=147.246 E(BOND)=1177.808 E(ANGL)=1637.645 | | E(DIHE)=0.000 E(IMPR)=538.480 E(VDW )=121.133 E(CDIH)=12.826 | | E(NOE )=430.311 E(PLAN)=33.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.993893 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8153 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8176.713 E(kin)=4211.905 temperature=2087.176 | | Etotal =3964.807 grad(E)=147.247 E(BOND)=1177.808 E(ANGL)=1637.645 | | E(DIHE)=0.000 E(IMPR)=538.480 E(VDW )=133.959 E(CDIH)=12.826 | | E(NOE )=430.311 E(PLAN)=33.780 | ------------------------------------------------------------------------------- NBONDS: found 8088 intra-atom interactions NBONDS: found 8102 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8104 intra-atom interactions NBONDS: found 8124 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8064 intra-atom interactions NBONDS: found 8092 intra-atom interactions NBONDS: found 8121 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8032.371 E(kin)=4118.060 temperature=2040.672 | | Etotal =3914.310 grad(E)=141.316 E(BOND)=1094.350 E(ANGL)=1630.904 | | E(DIHE)=0.000 E(IMPR)=499.497 E(VDW )=127.742 E(CDIH)=19.012 | | E(NOE )=510.468 E(PLAN)=32.337 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.995450 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 8107 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8045.827 E(kin)=4118.060 temperature=2040.672 | | Etotal =3927.767 grad(E)=141.317 E(BOND)=1094.350 E(ANGL)=1630.904 | | E(DIHE)=0.000 E(IMPR)=499.497 E(VDW )=141.199 E(CDIH)=19.012 | | E(NOE )=510.468 E(PLAN)=32.337 | ------------------------------------------------------------------------------- NBONDS: found 8087 intra-atom interactions NBONDS: found 7998 intra-atom interactions NBONDS: found 7988 intra-atom interactions NBONDS: found 7983 intra-atom interactions NBONDS: found 7941 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 8011 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7960 intra-atom interactions NBONDS: found 7932 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7784.727 E(kin)=4103.903 temperature=2033.656 | | Etotal =3680.823 grad(E)=141.539 E(BOND)=1011.225 E(ANGL)=1626.738 | | E(DIHE)=0.000 E(IMPR)=420.738 E(VDW )=115.602 E(CDIH)=13.486 | | E(NOE )=470.720 E(PLAN)=22.316 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01683 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7931 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7796.746 E(kin)=4103.903 temperature=2033.656 | | Etotal =3692.843 grad(E)=141.539 E(BOND)=1011.225 E(ANGL)=1626.738 | | E(DIHE)=0.000 E(IMPR)=420.738 E(VDW )=127.621 E(CDIH)=13.486 | | E(NOE )=470.720 E(PLAN)=22.316 | ------------------------------------------------------------------------------- NBONDS: found 7903 intra-atom interactions NBONDS: found 7912 intra-atom interactions NBONDS: found 7899 intra-atom interactions NBONDS: found 7907 intra-atom interactions NBONDS: found 7899 intra-atom interactions NBONDS: found 7957 intra-atom interactions NBONDS: found 7959 intra-atom interactions NBONDS: found 7957 intra-atom interactions NBONDS: found 7993 intra-atom interactions NBONDS: found 7985 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7510.504 E(kin)=4062.562 temperature=2013.170 | | Etotal =3447.942 grad(E)=142.445 E(BOND)=1001.778 E(ANGL)=1482.774 | | E(DIHE)=0.000 E(IMPR)=434.463 E(VDW )=117.437 E(CDIH)=10.935 | | E(NOE )=367.979 E(PLAN)=32.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.03239 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7997 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7522.537 E(kin)=4062.562 temperature=2013.170 | | Etotal =3459.975 grad(E)=142.445 E(BOND)=1001.778 E(ANGL)=1482.774 | | E(DIHE)=0.000 E(IMPR)=434.463 E(VDW )=129.470 E(CDIH)=10.935 | | E(NOE )=367.979 E(PLAN)=32.575 | ------------------------------------------------------------------------------- NBONDS: found 7995 intra-atom interactions NBONDS: found 7978 intra-atom interactions NBONDS: found 8006 intra-atom interactions NBONDS: found 7942 intra-atom interactions NBONDS: found 7992 intra-atom interactions NBONDS: found 7980 intra-atom interactions NBONDS: found 7985 intra-atom interactions NBONDS: found 7951 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7444.913 E(kin)=3882.459 temperature=1923.921 | | Etotal =3562.454 grad(E)=143.661 E(BOND)=997.583 E(ANGL)=1560.636 | | E(DIHE)=0.000 E(IMPR)=441.414 E(VDW )=124.773 E(CDIH)=19.609 | | E(NOE )=387.675 E(PLAN)=30.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01259 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7957 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7457.333 E(kin)=3882.459 temperature=1923.921 | | Etotal =3574.874 grad(E)=143.666 E(BOND)=997.583 E(ANGL)=1560.636 | | E(DIHE)=0.000 E(IMPR)=441.414 E(VDW )=137.193 E(CDIH)=19.609 | | E(NOE )=387.675 E(PLAN)=30.764 | ------------------------------------------------------------------------------- NBONDS: found 7954 intra-atom interactions NBONDS: found 7940 intra-atom interactions NBONDS: found 7924 intra-atom interactions NBONDS: found 7894 intra-atom interactions NBONDS: found 7909 intra-atom interactions NBONDS: found 7920 intra-atom interactions NBONDS: found 7894 intra-atom interactions NBONDS: found 7859 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7217.733 E(kin)=3890.442 temperature=1927.877 | | Etotal =3327.291 grad(E)=138.660 E(BOND)=986.684 E(ANGL)=1397.583 | | E(DIHE)=0.000 E(IMPR)=428.629 E(VDW )=125.118 E(CDIH)=10.687 | | E(NOE )=357.332 E(PLAN)=21.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.04210 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7815 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7230.335 E(kin)=3890.442 temperature=1927.877 | | Etotal =3339.893 grad(E)=138.665 E(BOND)=986.684 E(ANGL)=1397.583 | | E(DIHE)=0.000 E(IMPR)=428.629 E(VDW )=137.720 E(CDIH)=10.687 | | E(NOE )=357.332 E(PLAN)=21.258 | ------------------------------------------------------------------------------- NBONDS: found 7823 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7742 intra-atom interactions NBONDS: found 7716 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7733 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7591 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7050.497 E(kin)=3648.307 temperature=1807.889 | | Etotal =3402.191 grad(E)=134.893 E(BOND)=974.617 E(ANGL)=1453.050 | | E(DIHE)=0.000 E(IMPR)=430.594 E(VDW )=92.775 E(CDIH)=18.969 | | E(NOE )=415.770 E(PLAN)=16.416 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00438 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7594 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7059.312 E(kin)=3648.307 temperature=1807.889 | | Etotal =3411.005 grad(E)=134.896 E(BOND)=974.617 E(ANGL)=1453.050 | | E(DIHE)=0.000 E(IMPR)=430.594 E(VDW )=101.589 E(CDIH)=18.969 | | E(NOE )=415.770 E(PLAN)=16.416 | ------------------------------------------------------------------------------- NBONDS: found 7566 intra-atom interactions NBONDS: found 7529 intra-atom interactions NBONDS: found 7524 intra-atom interactions NBONDS: found 7483 intra-atom interactions NBONDS: found 7487 intra-atom interactions NBONDS: found 7461 intra-atom interactions NBONDS: found 7457 intra-atom interactions NBONDS: found 7499 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6874.984 E(kin)=3485.357 temperature=1727.141 | | Etotal =3389.628 grad(E)=142.543 E(BOND)=1070.663 E(ANGL)=1413.202 | | E(DIHE)=0.000 E(IMPR)=428.942 E(VDW )=81.154 E(CDIH)=8.687 | | E(NOE )=360.033 E(PLAN)=26.946 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.986937 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7472 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6882.402 E(kin)=3485.357 temperature=1727.141 | | Etotal =3397.046 grad(E)=142.543 E(BOND)=1070.663 E(ANGL)=1413.202 | | E(DIHE)=0.000 E(IMPR)=428.942 E(VDW )=88.573 E(CDIH)=8.687 | | E(NOE )=360.033 E(PLAN)=26.946 | ------------------------------------------------------------------------------- NBONDS: found 7476 intra-atom interactions NBONDS: found 7473 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7532 intra-atom interactions NBONDS: found 7537 intra-atom interactions NBONDS: found 7547 intra-atom interactions NBONDS: found 7554 intra-atom interactions NBONDS: found 7578 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6721.368 E(kin)=3410.135 temperature=1689.865 | | Etotal =3311.233 grad(E)=136.705 E(BOND)=957.281 E(ANGL)=1380.199 | | E(DIHE)=0.000 E(IMPR)=429.933 E(VDW )=95.024 E(CDIH)=20.255 | | E(NOE )=393.641 E(PLAN)=34.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.994038 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7540 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6729.899 E(kin)=3410.135 temperature=1689.865 | | Etotal =3319.764 grad(E)=136.706 E(BOND)=957.281 E(ANGL)=1380.199 | | E(DIHE)=0.000 E(IMPR)=429.933 E(VDW )=103.556 E(CDIH)=20.255 | | E(NOE )=393.641 E(PLAN)=34.899 | ------------------------------------------------------------------------------- NBONDS: found 7599 intra-atom interactions NBONDS: found 7574 intra-atom interactions NBONDS: found 7532 intra-atom interactions NBONDS: found 7554 intra-atom interactions NBONDS: found 7557 intra-atom interactions NBONDS: found 7589 intra-atom interactions NBONDS: found 7601 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6665.844 E(kin)=3293.187 temperature=1631.912 | | Etotal =3372.657 grad(E)=142.332 E(BOND)=939.424 E(ANGL)=1447.061 | | E(DIHE)=0.000 E(IMPR)=404.563 E(VDW )=128.190 E(CDIH)=11.791 | | E(NOE )=402.185 E(PLAN)=39.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.989038 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7602 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6678.085 E(kin)=3293.187 temperature=1631.912 | | Etotal =3384.898 grad(E)=142.339 E(BOND)=939.424 E(ANGL)=1447.061 | | E(DIHE)=0.000 E(IMPR)=404.563 E(VDW )=140.431 E(CDIH)=11.791 | | E(NOE )=402.185 E(PLAN)=39.444 | ------------------------------------------------------------------------------- NBONDS: found 7604 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7632 intra-atom interactions NBONDS: found 7606 intra-atom interactions NBONDS: found 7575 intra-atom interactions NBONDS: found 7562 intra-atom interactions NBONDS: found 7527 intra-atom interactions NBONDS: found 7475 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6311.024 E(kin)=3276.493 temperature=1623.640 | | Etotal =3034.530 grad(E)=132.386 E(BOND)=926.968 E(ANGL)=1271.229 | | E(DIHE)=0.000 E(IMPR)=388.251 E(VDW )=136.945 E(CDIH)=6.413 | | E(NOE )=276.746 E(PLAN)=27.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01478 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7494 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6324.623 E(kin)=3276.493 temperature=1623.640 | | Etotal =3048.130 grad(E)=132.387 E(BOND)=926.968 E(ANGL)=1271.229 | | E(DIHE)=0.000 E(IMPR)=388.251 E(VDW )=150.544 E(CDIH)=6.413 | | E(NOE )=276.746 E(PLAN)=27.979 | ------------------------------------------------------------------------------- NBONDS: found 7518 intra-atom interactions NBONDS: found 7542 intra-atom interactions NBONDS: found 7538 intra-atom interactions NBONDS: found 7512 intra-atom interactions NBONDS: found 7519 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7568 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6279.522 E(kin)=3067.129 temperature=1519.891 | | Etotal =3212.393 grad(E)=132.870 E(BOND)=913.381 E(ANGL)=1393.760 | | E(DIHE)=0.000 E(IMPR)=367.784 E(VDW )=191.783 E(CDIH)=19.345 | | E(NOE )=303.113 E(PLAN)=23.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.980575 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7567 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6299.170 E(kin)=3067.129 temperature=1519.891 | | Etotal =3232.041 grad(E)=132.871 E(BOND)=913.381 E(ANGL)=1393.760 | | E(DIHE)=0.000 E(IMPR)=367.784 E(VDW )=211.431 E(CDIH)=19.345 | | E(NOE )=303.113 E(PLAN)=23.227 | ------------------------------------------------------------------------------- NBONDS: found 7558 intra-atom interactions NBONDS: found 7572 intra-atom interactions NBONDS: found 7621 intra-atom interactions NBONDS: found 7606 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7706 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6055.350 E(kin)=2954.714 temperature=1464.185 | | Etotal =3100.636 grad(E)=133.332 E(BOND)=854.457 E(ANGL)=1390.858 | | E(DIHE)=0.000 E(IMPR)=364.655 E(VDW )=158.635 E(CDIH)=19.564 | | E(NOE )=283.577 E(PLAN)=28.890 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.976123 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7701 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6070.706 E(kin)=2954.714 temperature=1464.185 | | Etotal =3115.992 grad(E)=133.333 E(BOND)=854.457 E(ANGL)=1390.858 | | E(DIHE)=0.000 E(IMPR)=364.655 E(VDW )=173.991 E(CDIH)=19.564 | | E(NOE )=283.577 E(PLAN)=28.890 | ------------------------------------------------------------------------------- NBONDS: found 7698 intra-atom interactions NBONDS: found 7725 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7689 intra-atom interactions NBONDS: found 7679 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5851.623 E(kin)=2951.390 temperature=1462.538 | | Etotal =2900.233 grad(E)=131.321 E(BOND)=832.380 E(ANGL)=1200.469 | | E(DIHE)=0.000 E(IMPR)=348.879 E(VDW )=132.366 E(CDIH)=29.653 | | E(NOE )=330.667 E(PLAN)=25.817 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00865 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7670 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5863.650 E(kin)=2951.390 temperature=1462.538 | | Etotal =2912.260 grad(E)=131.325 E(BOND)=832.380 E(ANGL)=1200.469 | | E(DIHE)=0.000 E(IMPR)=348.879 E(VDW )=144.393 E(CDIH)=29.653 | | E(NOE )=330.667 E(PLAN)=25.817 | ------------------------------------------------------------------------------- NBONDS: found 7631 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7607 intra-atom interactions NBONDS: found 7599 intra-atom interactions NBONDS: found 7607 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5555.455 E(kin)=2793.645 temperature=1384.369 | | Etotal =2761.810 grad(E)=121.819 E(BOND)=760.587 E(ANGL)=1185.064 | | E(DIHE)=0.000 E(IMPR)=339.527 E(VDW )=142.594 E(CDIH)=13.807 | | E(NOE )=281.992 E(PLAN)=38.240 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.988835 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7583 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5568.565 E(kin)=2793.645 temperature=1384.369 | | Etotal =2774.920 grad(E)=121.818 E(BOND)=760.587 E(ANGL)=1185.064 | | E(DIHE)=0.000 E(IMPR)=339.527 E(VDW )=155.704 E(CDIH)=13.807 | | E(NOE )=281.992 E(PLAN)=38.240 | ------------------------------------------------------------------------------- NBONDS: found 7555 intra-atom interactions NBONDS: found 7507 intra-atom interactions NBONDS: found 7478 intra-atom interactions NBONDS: found 7408 intra-atom interactions NBONDS: found 7364 intra-atom interactions NBONDS: found 7422 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5474.742 E(kin)=2649.146 temperature=1312.763 | | Etotal =2825.596 grad(E)=127.524 E(BOND)=763.843 E(ANGL)=1281.074 | | E(DIHE)=0.000 E(IMPR)=333.618 E(VDW )=105.481 E(CDIH)=17.852 | | E(NOE )=280.126 E(PLAN)=43.602 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.972417 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5483.336 E(kin)=2649.146 temperature=1312.763 | | Etotal =2834.189 grad(E)=127.524 E(BOND)=763.843 E(ANGL)=1281.074 | | E(DIHE)=0.000 E(IMPR)=333.618 E(VDW )=114.075 E(CDIH)=17.852 | | E(NOE )=280.126 E(PLAN)=43.602 | ------------------------------------------------------------------------------- NBONDS: found 7356 intra-atom interactions NBONDS: found 7435 intra-atom interactions NBONDS: found 7470 intra-atom interactions NBONDS: found 7449 intra-atom interactions NBONDS: found 7440 intra-atom interactions NBONDS: found 7441 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5306.078 E(kin)=2656.242 temperature=1316.279 | | Etotal =2649.836 grad(E)=120.730 E(BOND)=837.577 E(ANGL)=1078.886 | | E(DIHE)=0.000 E(IMPR)=329.397 E(VDW )=116.105 E(CDIH)=17.661 | | E(NOE )=241.236 E(PLAN)=28.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01252 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7459 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5315.765 E(kin)=2656.242 temperature=1316.279 | | Etotal =2659.524 grad(E)=120.731 E(BOND)=837.577 E(ANGL)=1078.886 | | E(DIHE)=0.000 E(IMPR)=329.397 E(VDW )=125.792 E(CDIH)=17.661 | | E(NOE )=241.236 E(PLAN)=28.974 | ------------------------------------------------------------------------------- NBONDS: found 7465 intra-atom interactions NBONDS: found 7456 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7456 intra-atom interactions NBONDS: found 7464 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5081.082 E(kin)=2548.186 temperature=1262.733 | | Etotal =2532.896 grad(E)=125.646 E(BOND)=753.663 E(ANGL)=1108.345 | | E(DIHE)=0.000 E(IMPR)=288.666 E(VDW )=104.794 E(CDIH)=12.605 | | E(NOE )=238.225 E(PLAN)=26.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01019 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7434 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5089.518 E(kin)=2548.186 temperature=1262.733 | | Etotal =2541.333 grad(E)=125.646 E(BOND)=753.663 E(ANGL)=1108.345 | | E(DIHE)=0.000 E(IMPR)=288.666 E(VDW )=113.230 E(CDIH)=12.605 | | E(NOE )=238.225 E(PLAN)=26.598 | ------------------------------------------------------------------------------- NBONDS: found 7440 intra-atom interactions NBONDS: found 7513 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7614 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7712 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4942.735 E(kin)=2498.171 temperature=1237.948 | | Etotal =2444.564 grad(E)=117.125 E(BOND)=675.183 E(ANGL)=1116.060 | | E(DIHE)=0.000 E(IMPR)=306.215 E(VDW )=128.642 E(CDIH)=3.759 | | E(NOE )=193.498 E(PLAN)=21.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.03162 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7711 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4953.155 E(kin)=2498.171 temperature=1237.948 | | Etotal =2454.984 grad(E)=117.130 E(BOND)=675.183 E(ANGL)=1116.060 | | E(DIHE)=0.000 E(IMPR)=306.215 E(VDW )=139.062 E(CDIH)=3.759 | | E(NOE )=193.498 E(PLAN)=21.207 | ------------------------------------------------------------------------------- NBONDS: found 7714 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7709 intra-atom interactions NBONDS: found 7708 intra-atom interactions NBONDS: found 7714 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4713.434 E(kin)=2357.998 temperature=1168.487 | | Etotal =2355.436 grad(E)=115.599 E(BOND)=711.362 E(ANGL)=984.854 | | E(DIHE)=0.000 E(IMPR)=327.306 E(VDW )=115.939 E(CDIH)=8.604 | | E(NOE )=186.279 E(PLAN)=21.092 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01608 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7713 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4722.845 E(kin)=2357.998 temperature=1168.487 | | Etotal =2364.847 grad(E)=115.608 E(BOND)=711.362 E(ANGL)=984.854 | | E(DIHE)=0.000 E(IMPR)=327.306 E(VDW )=125.350 E(CDIH)=8.604 | | E(NOE )=186.279 E(PLAN)=21.092 | ------------------------------------------------------------------------------- NBONDS: found 7702 intra-atom interactions NBONDS: found 7702 intra-atom interactions NBONDS: found 7654 intra-atom interactions NBONDS: found 7665 intra-atom interactions NBONDS: found 7669 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4497.211 E(kin)=2308.228 temperature=1143.824 | | Etotal =2188.983 grad(E)=111.898 E(BOND)=678.741 E(ANGL)=921.799 | | E(DIHE)=0.000 E(IMPR)=249.385 E(VDW )=108.280 E(CDIH)=4.626 | | E(NOE )=205.613 E(PLAN)=20.538 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.03984 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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)=4505.235 E(kin)=2308.228 temperature=1143.824 | | Etotal =2197.008 grad(E)=111.903 E(BOND)=678.741 E(ANGL)=921.799 | | E(DIHE)=0.000 E(IMPR)=249.385 E(VDW )=116.305 E(CDIH)=4.626 | | E(NOE )=205.613 E(PLAN)=20.538 | ------------------------------------------------------------------------------- NBONDS: found 7613 intra-atom interactions NBONDS: found 7633 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7608 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4284.580 E(kin)=2106.477 temperature=1043.848 | | Etotal =2178.103 grad(E)=112.656 E(BOND)=630.038 E(ANGL)=948.729 | | E(DIHE)=0.000 E(IMPR)=261.025 E(VDW )=124.230 E(CDIH)=2.468 | | E(NOE )=190.351 E(PLAN)=21.261 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.994141 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7549 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4294.352 E(kin)=2106.477 temperature=1043.848 | | Etotal =2187.875 grad(E)=112.661 E(BOND)=630.038 E(ANGL)=948.729 | | E(DIHE)=0.000 E(IMPR)=261.025 E(VDW )=134.002 E(CDIH)=2.468 | | E(NOE )=190.351 E(PLAN)=21.261 | ------------------------------------------------------------------------------- NBONDS: found 7555 intra-atom interactions NBONDS: found 7569 intra-atom interactions NBONDS: found 7529 intra-atom interactions NBONDS: found 7491 intra-atom interactions NBONDS: found 7506 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4069.495 E(kin)=2083.803 temperature=1032.612 | | Etotal =1985.693 grad(E)=106.825 E(BOND)=619.721 E(ANGL)=857.531 | | E(DIHE)=0.000 E(IMPR)=230.364 E(VDW )=92.856 E(CDIH)=11.445 | | E(NOE )=153.204 E(PLAN)=20.571 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.03261 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7435 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4076.526 E(kin)=2083.803 temperature=1032.612 | | Etotal =1992.723 grad(E)=106.824 E(BOND)=619.721 E(ANGL)=857.531 | | E(DIHE)=0.000 E(IMPR)=230.364 E(VDW )=99.887 E(CDIH)=11.445 | | E(NOE )=153.204 E(PLAN)=20.571 | ------------------------------------------------------------------------------- NBONDS: found 7451 intra-atom interactions NBONDS: found 7405 intra-atom interactions NBONDS: found 7423 intra-atom interactions NBONDS: found 7448 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3938.370 E(kin)=1951.918 temperature=967.258 | | Etotal =1986.452 grad(E)=108.354 E(BOND)=562.067 E(ANGL)=896.919 | | E(DIHE)=0.000 E(IMPR)=221.586 E(VDW )=108.610 E(CDIH)=3.337 | | E(NOE )=175.615 E(PLAN)=18.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.01817 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7457 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3946.456 E(kin)=1951.918 temperature=967.258 | | Etotal =1994.538 grad(E)=108.348 E(BOND)=562.067 E(ANGL)=896.919 | | E(DIHE)=0.000 E(IMPR)=221.586 E(VDW )=116.696 E(CDIH)=3.337 | | E(NOE )=175.615 E(PLAN)=18.318 | ------------------------------------------------------------------------------- NBONDS: found 7509 intra-atom interactions NBONDS: found 7504 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7387 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3784.113 E(kin)=1867.062 temperature=925.208 | | Etotal =1917.051 grad(E)=105.028 E(BOND)=538.786 E(ANGL)=825.707 | | E(DIHE)=0.000 E(IMPR)=248.522 E(VDW )=120.658 E(CDIH)=12.293 | | E(NOE )=146.313 E(PLAN)=24.771 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02801 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7381 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3793.616 E(kin)=1867.062 temperature=925.208 | | Etotal =1926.554 grad(E)=105.029 E(BOND)=538.786 E(ANGL)=825.707 | | E(DIHE)=0.000 E(IMPR)=248.522 E(VDW )=130.161 E(CDIH)=12.293 | | E(NOE )=146.313 E(PLAN)=24.771 | ------------------------------------------------------------------------------- NBONDS: found 7378 intra-atom interactions NBONDS: found 7332 intra-atom interactions NBONDS: found 7286 intra-atom interactions NBONDS: found 7285 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3651.019 E(kin)=1718.254 temperature=851.467 | | Etotal =1932.766 grad(E)=105.703 E(BOND)=551.326 E(ANGL)=812.814 | | E(DIHE)=0.000 E(IMPR)=242.781 E(VDW )=99.082 E(CDIH)=9.080 | | E(NOE )=197.340 E(PLAN)=20.344 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00173 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7289 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3658.452 E(kin)=1718.254 temperature=851.467 | | Etotal =1940.198 grad(E)=105.713 E(BOND)=551.326 E(ANGL)=812.814 | | E(DIHE)=0.000 E(IMPR)=242.781 E(VDW )=106.515 E(CDIH)=9.080 | | E(NOE )=197.340 E(PLAN)=20.344 | ------------------------------------------------------------------------------- NBONDS: found 7304 intra-atom interactions NBONDS: found 7334 intra-atom interactions NBONDS: found 7375 intra-atom interactions NBONDS: found 7398 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3410.754 E(kin)=1655.009 temperature=820.127 | | Etotal =1755.744 grad(E)=100.218 E(BOND)=526.069 E(ANGL)=728.223 | | E(DIHE)=0.000 E(IMPR)=219.235 E(VDW )=107.434 E(CDIH)=8.729 | | E(NOE )=145.056 E(PLAN)=20.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02516 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7425 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3418.276 E(kin)=1655.009 temperature=820.127 | | Etotal =1763.267 grad(E)=100.225 E(BOND)=526.069 E(ANGL)=728.223 | | E(DIHE)=0.000 E(IMPR)=219.235 E(VDW )=114.956 E(CDIH)=8.729 | | E(NOE )=145.056 E(PLAN)=20.998 | ------------------------------------------------------------------------------- NBONDS: found 7402 intra-atom interactions NBONDS: found 7378 intra-atom interactions NBONDS: found 7391 intra-atom interactions NBONDS: found 7368 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3223.154 E(kin)=1553.087 temperature=769.620 | | Etotal =1670.067 grad(E)=95.214 E(BOND)=482.952 E(ANGL)=738.293 | | E(DIHE)=0.000 E(IMPR)=194.949 E(VDW )=113.873 E(CDIH)=14.580 | | E(NOE )=104.951 E(PLAN)=20.469 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02616 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7375 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3231.735 E(kin)=1553.087 temperature=769.620 | | Etotal =1678.648 grad(E)=95.210 E(BOND)=482.952 E(ANGL)=738.293 | | E(DIHE)=0.000 E(IMPR)=194.949 E(VDW )=122.454 E(CDIH)=14.580 | | E(NOE )=104.951 E(PLAN)=20.469 | ------------------------------------------------------------------------------- NBONDS: found 7388 intra-atom interactions NBONDS: found 7388 intra-atom interactions NBONDS: found 7398 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2992.897 E(kin)=1406.767 temperature=697.112 | | Etotal =1586.130 grad(E)=94.913 E(BOND)=442.953 E(ANGL)=704.833 | | E(DIHE)=0.000 E(IMPR)=187.876 E(VDW )=113.515 E(CDIH)=3.321 | | E(NOE )=113.868 E(PLAN)=19.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 0.995875 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7396 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3001.038 E(kin)=1406.767 temperature=697.112 | | Etotal =1594.271 grad(E)=94.908 E(BOND)=442.953 E(ANGL)=704.833 | | E(DIHE)=0.000 E(IMPR)=187.876 E(VDW )=121.656 E(CDIH)=3.321 | | E(NOE )=113.868 E(PLAN)=19.764 | ------------------------------------------------------------------------------- NBONDS: found 7425 intra-atom interactions NBONDS: found 7430 intra-atom interactions NBONDS: found 7432 intra-atom interactions NBONDS: found 7403 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2769.455 E(kin)=1354.994 temperature=671.457 | | Etotal =1414.461 grad(E)=88.198 E(BOND)=432.242 E(ANGL)=559.239 | | E(DIHE)=0.000 E(IMPR)=181.453 E(VDW )=103.443 E(CDIH)=1.401 | | E(NOE )=118.984 E(PLAN)=17.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.03301 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7403 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2776.916 E(kin)=1354.994 temperature=671.457 | | Etotal =1421.922 grad(E)=88.202 E(BOND)=432.242 E(ANGL)=559.239 | | E(DIHE)=0.000 E(IMPR)=181.453 E(VDW )=110.904 E(CDIH)=1.401 | | E(NOE )=118.984 E(PLAN)=17.698 | ------------------------------------------------------------------------------- NBONDS: found 7490 intra-atom interactions NBONDS: found 7505 intra-atom interactions NBONDS: found 7479 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2593.911 E(kin)=1245.067 temperature=616.983 | | Etotal =1348.844 grad(E)=85.686 E(BOND)=374.633 E(ANGL)=543.260 | | E(DIHE)=0.000 E(IMPR)=169.447 E(VDW )=126.991 E(CDIH)=0.177 | | E(NOE )=109.202 E(PLAN)=25.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02830 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7490 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2603.172 E(kin)=1245.067 temperature=616.983 | | Etotal =1358.106 grad(E)=85.683 E(BOND)=374.633 E(ANGL)=543.260 | | E(DIHE)=0.000 E(IMPR)=169.447 E(VDW )=136.253 E(CDIH)=0.177 | | E(NOE )=109.202 E(PLAN)=25.134 | ------------------------------------------------------------------------------- NBONDS: found 7479 intra-atom interactions NBONDS: found 7502 intra-atom interactions NBONDS: found 7491 intra-atom interactions NBONDS: found 7512 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2382.724 E(kin)=1110.470 temperature=550.284 | | Etotal =1272.254 grad(E)=82.798 E(BOND)=350.533 E(ANGL)=558.425 | | E(DIHE)=0.000 E(IMPR)=144.199 E(VDW )=123.599 E(CDIH)=4.137 | | E(NOE )=75.436 E(PLAN)=15.925 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00052 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7504 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2391.751 E(kin)=1110.470 temperature=550.284 | | Etotal =1281.281 grad(E)=82.803 E(BOND)=350.533 E(ANGL)=558.425 | | E(DIHE)=0.000 E(IMPR)=144.199 E(VDW )=132.625 E(CDIH)=4.137 | | E(NOE )=75.436 E(PLAN)=15.925 | ------------------------------------------------------------------------------- NBONDS: found 7467 intra-atom interactions NBONDS: found 7475 intra-atom interactions NBONDS: found 7503 intra-atom interactions NBONDS: found 7491 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2208.390 E(kin)=1016.148 temperature=503.544 | | Etotal =1192.241 grad(E)=79.326 E(BOND)=314.496 E(ANGL)=499.150 | | E(DIHE)=0.000 E(IMPR)=133.989 E(VDW )=125.295 E(CDIH)=6.468 | | E(NOE )=94.484 E(PLAN)=18.359 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00709 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7497 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2217.386 E(kin)=1016.148 temperature=503.544 | | Etotal =1201.237 grad(E)=79.328 E(BOND)=314.496 E(ANGL)=499.150 | | E(DIHE)=0.000 E(IMPR)=133.989 E(VDW )=134.291 E(CDIH)=6.468 | | E(NOE )=94.484 E(PLAN)=18.359 | ------------------------------------------------------------------------------- NBONDS: found 7448 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7400 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2038.774 E(kin)=931.178 temperature=461.438 | | Etotal =1107.596 grad(E)=76.186 E(BOND)=292.243 E(ANGL)=464.737 | | E(DIHE)=0.000 E(IMPR)=123.842 E(VDW )=125.130 E(CDIH)=1.897 | | E(NOE )=86.260 E(PLAN)=13.487 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.02542 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2047.884 E(kin)=931.178 temperature=461.438 | | Etotal =1116.706 grad(E)=76.185 E(BOND)=292.243 E(ANGL)=464.737 | | E(DIHE)=0.000 E(IMPR)=123.842 E(VDW )=134.240 E(CDIH)=1.897 | | E(NOE )=86.260 E(PLAN)=13.487 | ------------------------------------------------------------------------------- NBONDS: found 7404 intra-atom interactions NBONDS: found 7361 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1840.877 E(kin)=818.742 temperature=405.721 | | Etotal =1022.135 grad(E)=70.806 E(BOND)=251.427 E(ANGL)=452.085 | | E(DIHE)=0.000 E(IMPR)=106.315 E(VDW )=130.520 E(CDIH)=0.386 | | E(NOE )=64.948 E(PLAN)=16.452 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7364 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1850.879 E(kin)=818.742 temperature=405.721 | | Etotal =1032.136 grad(E)=70.796 E(BOND)=251.427 E(ANGL)=452.085 | | E(DIHE)=0.000 E(IMPR)=106.315 E(VDW )=140.522 E(CDIH)=0.386 | | E(NOE )=64.948 E(PLAN)=16.452 | ------------------------------------------------------------------------------- NBONDS: found 7323 intra-atom interactions NBONDS: found 7298 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1654.513 E(kin)=707.061 temperature=350.378 | | Etotal =947.452 grad(E)=66.605 E(BOND)=237.000 E(ANGL)=389.915 | | E(DIHE)=0.000 E(IMPR)=99.769 E(VDW )=128.321 E(CDIH)=2.010 | | E(NOE )=79.328 E(PLAN)=11.109 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00108 (real) X-PLOR> if ($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] : -0.00002 0.00000 -0.00002 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] : -0.00002 0.00000 -0.00002 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 7309 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1664.487 E(kin)=707.061 temperature=350.378 | | Etotal =957.427 grad(E)=66.589 E(BOND)=237.000 E(ANGL)=389.915 | | E(DIHE)=0.000 E(IMPR)=99.769 E(VDW )=138.295 E(CDIH)=2.010 | | E(NOE )=79.328 E(PLAN)=11.109 | ------------------------------------------------------------------------------- NBONDS: found 7336 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1475.952 E(kin)=605.641 temperature=300.121 | | Etotal =870.311 grad(E)=64.312 E(BOND)=210.515 E(ANGL)=339.623 | | E(DIHE)=0.000 E(IMPR)=90.822 E(VDW )=139.213 E(CDIH)=1.713 | | E(NOE )=73.868 E(PLAN)=14.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00002 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 $CRITICAL set to 1.00040 (real) X-PLOR> if ($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 NBONDS: found 7326 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =346.463 grad(E)=9.068 E(BOND)=12.072 E(ANGL)=112.259 | | E(DIHE)=0.000 E(IMPR)=19.838 E(VDW )=137.377 E(CDIH)=1.702 | | E(NOE )=50.365 E(PLAN)=12.849 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =312.080 grad(E)=5.026 E(BOND)=9.097 E(ANGL)=96.737 | | E(DIHE)=0.000 E(IMPR)=14.919 E(VDW )=134.084 E(CDIH)=1.186 | | E(NOE )=44.147 E(PLAN)=11.908 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =299.890 grad(E)=2.884 E(BOND)=7.727 E(ANGL)=92.073 | | E(DIHE)=0.000 E(IMPR)=12.779 E(VDW )=133.343 E(CDIH)=1.235 | | E(NOE )=41.589 E(PLAN)=11.145 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =293.111 grad(E)=1.875 E(BOND)=7.153 E(ANGL)=90.099 | | E(DIHE)=0.000 E(IMPR)=11.994 E(VDW )=131.628 E(CDIH)=1.008 | | E(NOE )=40.569 E(PLAN)=10.660 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =288.574 grad(E)=2.156 E(BOND)=7.026 E(ANGL)=89.284 | | E(DIHE)=0.000 E(IMPR)=11.327 E(VDW )=129.502 E(CDIH)=0.950 | | E(NOE )=40.115 E(PLAN)=10.370 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =284.144 grad(E)=2.354 E(BOND)=6.716 E(ANGL)=89.477 | | E(DIHE)=0.000 E(IMPR)=10.887 E(VDW )=127.424 E(CDIH)=0.786 | | E(NOE )=38.992 E(PLAN)=9.862 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =280.440 grad(E)=2.188 E(BOND)=6.304 E(ANGL)=89.366 | | E(DIHE)=0.000 E(IMPR)=10.378 E(VDW )=126.735 E(CDIH)=0.614 | | E(NOE )=37.680 E(PLAN)=9.362 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =276.907 grad(E)=1.197 E(BOND)=6.058 E(ANGL)=89.139 | | E(DIHE)=0.000 E(IMPR)=10.029 E(VDW )=126.706 E(CDIH)=0.528 | | E(NOE )=35.519 E(PLAN)=8.928 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =274.573 grad(E)=1.566 E(BOND)=6.063 E(ANGL)=89.193 | | E(DIHE)=0.000 E(IMPR)=10.178 E(VDW )=125.808 E(CDIH)=0.494 | | E(NOE )=34.267 E(PLAN)=8.569 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =272.581 grad(E)=1.908 E(BOND)=5.955 E(ANGL)=89.964 | | E(DIHE)=0.000 E(IMPR)=10.170 E(VDW )=123.693 E(CDIH)=0.540 | | E(NOE )=33.842 E(PLAN)=8.416 | ------------------------------------------------------------------------------- NBONDS: found 7355 intra-atom interactions --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =271.142 grad(E)=1.162 E(BOND)=5.873 E(ANGL)=90.076 | | E(DIHE)=0.000 E(IMPR)=9.969 E(VDW )=122.597 E(CDIH)=0.450 | | E(NOE )=33.734 E(PLAN)=8.443 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =269.906 grad(E)=1.549 E(BOND)=5.843 E(ANGL)=89.787 | | E(DIHE)=0.000 E(IMPR)=9.841 E(VDW )=122.157 E(CDIH)=0.454 | | E(NOE )=33.231 E(PLAN)=8.592 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =268.962 grad(E)=0.897 E(BOND)=5.725 E(ANGL)=89.471 | | E(DIHE)=0.000 E(IMPR)=9.801 E(VDW )=121.868 E(CDIH)=0.453 | | E(NOE )=33.023 E(PLAN)=8.621 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =268.038 grad(E)=0.890 E(BOND)=5.687 E(ANGL)=89.033 | | E(DIHE)=0.000 E(IMPR)=9.841 E(VDW )=121.988 E(CDIH)=0.441 | | E(NOE )=32.509 E(PLAN)=8.540 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =267.360 grad(E)=0.787 E(BOND)=5.666 E(ANGL)=88.504 | | E(DIHE)=0.000 E(IMPR)=9.841 E(VDW )=122.225 E(CDIH)=0.439 | | E(NOE )=32.216 E(PLAN)=8.468 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =266.752 grad(E)=0.851 E(BOND)=5.620 E(ANGL)=88.075 | | E(DIHE)=0.000 E(IMPR)=9.751 E(VDW )=122.205 E(CDIH)=0.507 | | E(NOE )=32.217 E(PLAN)=8.377 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =266.218 grad(E)=0.793 E(BOND)=5.576 E(ANGL)=87.824 | | E(DIHE)=0.000 E(IMPR)=9.858 E(VDW )=122.292 E(CDIH)=0.588 | | E(NOE )=31.819 E(PLAN)=8.262 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =265.661 grad(E)=0.999 E(BOND)=5.527 E(ANGL)=87.524 | | E(DIHE)=0.000 E(IMPR)=9.783 E(VDW )=122.578 E(CDIH)=0.646 | | E(NOE )=31.438 E(PLAN)=8.164 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =265.193 grad(E)=0.711 E(BOND)=5.573 E(ANGL)=87.230 | | E(DIHE)=0.000 E(IMPR)=9.870 E(VDW )=122.405 E(CDIH)=0.691 | | E(NOE )=31.329 E(PLAN)=8.095 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =264.795 grad(E)=0.411 E(BOND)=5.482 E(ANGL)=87.102 | | E(DIHE)=0.000 E(IMPR)=9.748 E(VDW )=122.428 E(CDIH)=0.725 | | E(NOE )=31.190 E(PLAN)=8.119 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =264.470 grad(E)=0.554 E(BOND)=5.474 E(ANGL)=86.943 | | E(DIHE)=0.000 E(IMPR)=9.794 E(VDW )=122.372 E(CDIH)=0.745 | | E(NOE )=31.015 E(PLAN)=8.128 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =264.086 grad(E)=0.764 E(BOND)=5.502 E(ANGL)=86.436 | | E(DIHE)=0.000 E(IMPR)=9.764 E(VDW )=122.212 E(CDIH)=0.739 | | E(NOE )=31.237 E(PLAN)=8.196 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =263.690 grad(E)=0.623 E(BOND)=5.457 E(ANGL)=86.156 | | E(DIHE)=0.000 E(IMPR)=9.786 E(VDW )=121.990 E(CDIH)=0.785 | | E(NOE )=31.327 E(PLAN)=8.190 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =263.133 grad(E)=0.550 E(BOND)=5.496 E(ANGL)=85.765 | | E(DIHE)=0.000 E(IMPR)=9.762 E(VDW )=121.804 E(CDIH)=0.824 | | E(NOE )=31.376 E(PLAN)=8.107 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.181473E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.647 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.646841 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.288 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.288219 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.183876E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.129 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.129050 (real) X-PLOR>evaluate ($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 5.49573, angle 85.7651, dihedral 0, improper 9.76151, NOE 31.3762, c-dihedral 0.823867, planar 8.10678, VdW 121.804, total 263.133 RMSD: bond 1.814732E-03, angle 0.646841, dihedral 0, improper 0.288219, NOE 1.838765E-02, c-dihedral 0.12905 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 28113.1:10998.6 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= 488.7183 s X-PLOR: entry time at 17:43:02 17-Aug-96 X-PLOR: exit time at 17:51:13 17-Aug-96