X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 16:47:59 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=26589.4801940918 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 16:39:12 created by user: COOR>ATOM 1 P GUA 1 13.047 6.499 6.863 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.714 2.561 7.087 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 = 2.7703 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7601 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1784 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2162 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1157 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1536 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4609 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9639 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4843 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2534 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.9107 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6229 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4607 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2643 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2604 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4299 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8985 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0115 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8220 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2341 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0259 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 14742 intra-atom interactions NBONDS: found 14808 intra-atom interactions NBONDS: found 14948 intra-atom interactions NBONDS: found 15047 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15473 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =118955.273 grad(E)=447.183 E(BOND)=20461.316 E(VDW )=9448.128 | | E(CDIH)=4216.531 E(NOE )=84095.396 E(PLAN)=733.902 | ------------------------------------------------------------------------------- NBONDS: found 15548 intra-atom interactions NBONDS: found 15669 intra-atom interactions NBONDS: found 15729 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66894.059 grad(E)=193.676 E(BOND)=5235.787 E(VDW )=7457.415 | | E(CDIH)=2908.594 E(NOE )=50782.335 E(PLAN)=509.928 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15944 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =48471.849 grad(E)=129.592 E(BOND)=2582.070 E(VDW )=5675.295 | | E(CDIH)=2510.079 E(NOE )=37409.246 E(PLAN)=295.159 | ------------------------------------------------------------------------------- NBONDS: found 15949 intra-atom interactions NBONDS: found 15976 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38075.260 grad(E)=101.322 E(BOND)=1886.278 E(VDW )=4467.968 | | E(CDIH)=2295.357 E(NOE )=29199.403 E(PLAN)=226.254 | ------------------------------------------------------------------------------- NBONDS: found 15946 intra-atom interactions NBONDS: found 15869 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30950.672 grad(E)=82.592 E(BOND)=1199.146 E(VDW )=3099.355 | | E(CDIH)=2220.215 E(NOE )=24172.992 E(PLAN)=258.964 | ------------------------------------------------------------------------------- NBONDS: found 15826 intra-atom interactions NBONDS: found 15789 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25951.281 grad(E)=85.278 E(BOND)=1360.499 E(VDW )=2807.693 | | E(CDIH)=2013.846 E(NOE )=19456.541 E(PLAN)=312.701 | ------------------------------------------------------------------------------- NBONDS: found 15737 intra-atom interactions NBONDS: found 15610 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =21674.070 grad(E)=59.672 E(BOND)=756.157 E(VDW )=2036.765 | | E(CDIH)=1936.150 E(NOE )=16652.712 E(PLAN)=292.286 | ------------------------------------------------------------------------------- NBONDS: found 15538 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =19730.634 grad(E)=55.501 E(BOND)=684.976 E(VDW )=1625.732 | | E(CDIH)=2178.798 E(NOE )=14999.970 E(PLAN)=241.158 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =19804.064 grad(E)=37.760 E(BOND)=575.605 E(VDW )=1653.959 | | E(CDIH)=2208.770 E(NOE )=15119.928 E(PLAN)=245.801 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.774 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.774 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19560.773 grad(E)=36.822 E(BOND)=575.501 E(VDW )=1654.209 | | E(CDIH)=1964.308 E(NOE )=15120.918 E(PLAN)=245.837 | ------------------------------------------------------------------------------- %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 15521 intra-atom interactions NBONDS: found 15497 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =114152.470 grad(E)=387.410 E(BOND)=13545.442 E(ANGL)=73073.079 | | E(VDW )=3485.388 E(CDIH)=3604.587 E(NOE )=19928.622 E(PLAN)=515.353 | ------------------------------------------------------------------------------- NBONDS: found 15434 intra-atom interactions NBONDS: found 15363 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =78190.648 grad(E)=172.259 E(BOND)=5508.712 E(ANGL)=39737.940 | | E(VDW )=3977.587 E(CDIH)=3886.733 E(NOE )=24508.142 E(PLAN)=571.533 | ------------------------------------------------------------------------------- NBONDS: found 15315 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =65908.655 grad(E)=121.571 E(BOND)=4046.021 E(ANGL)=29302.757 | | E(VDW )=3627.104 E(CDIH)=3982.872 E(NOE )=24356.315 E(PLAN)=593.587 | ------------------------------------------------------------------------------- NBONDS: found 15246 intra-atom interactions NBONDS: found 15169 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =59055.561 grad(E)=89.573 E(BOND)=3262.164 E(ANGL)=23896.121 | | E(VDW )=3286.368 E(CDIH)=4028.169 E(NOE )=24001.781 E(PLAN)=580.958 | ------------------------------------------------------------------------------- NBONDS: found 15047 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =54738.066 grad(E)=77.161 E(BOND)=2939.113 E(ANGL)=20924.894 | | E(VDW )=3101.791 E(CDIH)=4052.848 E(NOE )=23152.245 E(PLAN)=567.175 | ------------------------------------------------------------------------------- NBONDS: found 14951 intra-atom interactions NBONDS: found 14815 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =51588.398 grad(E)=69.803 E(BOND)=2602.028 E(ANGL)=18741.537 | | E(VDW )=3030.094 E(CDIH)=4106.834 E(NOE )=22575.701 E(PLAN)=532.203 | ------------------------------------------------------------------------------- NBONDS: found 14656 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =48446.444 grad(E)=59.885 E(BOND)=2153.064 E(ANGL)=16851.690 | | E(VDW )=2895.891 E(CDIH)=4166.766 E(NOE )=21860.277 E(PLAN)=518.755 | ------------------------------------------------------------------------------- NBONDS: found 14571 intra-atom interactions NBONDS: found 14510 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44750.142 grad(E)=72.942 E(BOND)=1993.909 E(ANGL)=14420.283 | | E(VDW )=2785.176 E(CDIH)=4093.537 E(NOE )=20926.920 E(PLAN)=530.318 | ------------------------------------------------------------------------------- NBONDS: found 14485 intra-atom interactions NBONDS: found 14418 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =41631.717 grad(E)=77.345 E(BOND)=1681.924 E(ANGL)=12195.235 | | E(VDW )=2602.516 E(CDIH)=4135.699 E(NOE )=20501.925 E(PLAN)=514.418 | ------------------------------------------------------------------------------- NBONDS: found 14367 intra-atom interactions NBONDS: found 14309 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38999.927 grad(E)=77.174 E(BOND)=1699.696 E(ANGL)=10792.798 | | E(VDW )=2451.432 E(CDIH)=4195.505 E(NOE )=19379.100 E(PLAN)=481.396 | ------------------------------------------------------------------------------- NBONDS: found 14260 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =37108.635 grad(E)=54.351 E(BOND)=1403.374 E(ANGL)=9935.516 | | E(VDW )=2327.467 E(CDIH)=4213.891 E(NOE )=18755.412 E(PLAN)=472.976 | ------------------------------------------------------------------------------- NBONDS: found 14196 intra-atom interactions NBONDS: found 14153 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35597.500 grad(E)=54.848 E(BOND)=1260.405 E(ANGL)=9165.696 | | E(VDW )=2231.603 E(CDIH)=4147.070 E(NOE )=18308.288 E(PLAN)=484.439 | ------------------------------------------------------------------------------- NBONDS: found 14087 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34487.043 grad(E)=35.727 E(BOND)=1171.719 E(ANGL)=8213.075 | | E(VDW )=2232.918 E(CDIH)=4127.346 E(NOE )=18251.820 E(PLAN)=490.166 | ------------------------------------------------------------------------------- NBONDS: found 14040 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33710.532 grad(E)=37.483 E(BOND)=1167.632 E(ANGL)=7724.813 | | E(VDW )=2144.686 E(CDIH)=4122.223 E(NOE )=18068.182 E(PLAN)=482.997 | ------------------------------------------------------------------------------- NBONDS: found 13960 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33037.413 grad(E)=31.416 E(BOND)=1106.898 E(ANGL)=7514.286 | | E(VDW )=2030.173 E(CDIH)=4039.238 E(NOE )=17871.440 E(PLAN)=475.379 | ------------------------------------------------------------------------------- NBONDS: found 13801 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32416.582 grad(E)=42.471 E(BOND)=1154.088 E(ANGL)=7270.031 | | E(VDW )=1850.088 E(CDIH)=4041.537 E(NOE )=17627.884 E(PLAN)=472.953 | ------------------------------------------------------------------------------- NBONDS: found 13686 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31572.367 grad(E)=37.767 E(BOND)=1123.189 E(ANGL)=7008.662 | | E(VDW )=1609.428 E(CDIH)=4068.484 E(NOE )=17297.850 E(PLAN)=464.754 | ------------------------------------------------------------------------------- NBONDS: found 13575 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30946.389 grad(E)=38.859 E(BOND)=1062.771 E(ANGL)=6813.331 | | E(VDW )=1456.013 E(CDIH)=4058.165 E(NOE )=17103.160 E(PLAN)=452.948 | ------------------------------------------------------------------------------- NBONDS: found 13459 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30393.004 grad(E)=29.641 E(BOND)=1035.496 E(ANGL)=6664.179 | | E(VDW )=1434.273 E(CDIH)=3958.485 E(NOE )=16862.226 E(PLAN)=438.345 | ------------------------------------------------------------------------------- NBONDS: found 13338 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29886.913 grad(E)=32.444 E(BOND)=984.360 E(ANGL)=6555.163 | | E(VDW )=1447.469 E(CDIH)=3824.951 E(NOE )=16650.934 E(PLAN)=424.036 | ------------------------------------------------------------------------------- NBONDS: found 13245 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29349.724 grad(E)=33.129 E(BOND)=1050.322 E(ANGL)=6338.972 | | E(VDW )=1456.151 E(CDIH)=3690.681 E(NOE )=16398.074 E(PLAN)=415.525 | ------------------------------------------------------------------------------- NBONDS: found 13134 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28840.304 grad(E)=27.844 E(BOND)=983.481 E(ANGL)=6254.419 | | E(VDW )=1424.781 E(CDIH)=3593.967 E(NOE )=16169.203 E(PLAN)=414.452 | ------------------------------------------------------------------------------- NBONDS: found 13011 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28446.343 grad(E)=23.676 E(BOND)=985.923 E(ANGL)=6130.977 | | E(VDW )=1401.855 E(CDIH)=3485.463 E(NOE )=16034.747 E(PLAN)=407.378 | ------------------------------------------------------------------------------- NBONDS: found 12927 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =28146.854 grad(E)=23.315 E(BOND)=905.275 E(ANGL)=6071.441 | | E(VDW )=1413.207 E(CDIH)=3350.310 E(NOE )=16006.036 E(PLAN)=400.585 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27859.269 grad(E)=22.378 E(BOND)=916.717 E(ANGL)=6070.442 | | E(VDW )=1324.006 E(CDIH)=3269.295 E(NOE )=15887.129 E(PLAN)=391.679 | ------------------------------------------------------------------------------- NBONDS: found 12846 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27517.896 grad(E)=19.530 E(BOND)=905.344 E(ANGL)=6081.805 | | E(VDW )=1139.249 E(CDIH)=3213.927 E(NOE )=15795.947 E(PLAN)=381.624 | ------------------------------------------------------------------------------- NBONDS: found 12779 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27213.475 grad(E)=23.045 E(BOND)=888.699 E(ANGL)=5993.016 | | E(VDW )=1044.324 E(CDIH)=3204.617 E(NOE )=15700.505 E(PLAN)=382.314 | ------------------------------------------------------------------------------- NBONDS: found 12781 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26875.728 grad(E)=24.671 E(BOND)=875.715 E(ANGL)=5862.752 | | E(VDW )=948.450 E(CDIH)=3197.994 E(NOE )=15613.420 E(PLAN)=377.397 | ------------------------------------------------------------------------------- NBONDS: found 12747 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26520.493 grad(E)=25.534 E(BOND)=904.663 E(ANGL)=5898.589 | | E(VDW )=886.375 E(CDIH)=3133.234 E(NOE )=15331.053 E(PLAN)=366.580 | ------------------------------------------------------------------------------- NBONDS: found 12738 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26018.333 grad(E)=32.182 E(BOND)=896.462 E(ANGL)=6009.695 | | E(VDW )=816.314 E(CDIH)=2998.653 E(NOE )=14960.435 E(PLAN)=336.774 | ------------------------------------------------------------------------------- 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= 31483685.7 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.03354 0.07086 -0.00871 ang. mom. [amu A/ps] : 34686.72893 -11683.32366 -82539.44072 kin. ener. [Kcal/mol] : 0.50340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/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 12738 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35503.262 E(kin)=5679.967 temperature=2814.662 | | Etotal =29823.295 grad(E)=79.739 E(BOND)=89.646 E(ANGL)=600.969 | | E(DIHE)=0.000 E(IMPR)=10020.503 E(VDW )=816.314 E(CDIH)=2998.653 | | E(NOE )=14960.435 E(PLAN)=336.774 | ------------------------------------------------------------------------------- NBONDS: found 12742 intra-atom interactions NBONDS: found 12743 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12686 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12766 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31531.046 E(kin)=7125.723 temperature=3531.095 | | Etotal =24405.323 grad(E)=68.670 E(BOND)=3028.126 E(ANGL)=5372.350 | | E(DIHE)=0.000 E(IMPR)=5666.832 E(VDW )=645.896 E(CDIH)=1826.653 | | E(NOE )=7688.559 E(PLAN)=176.908 | ------------------------------------------------------------------------------- NBONDS: found 12765 intra-atom interactions NBONDS: found 12754 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12723 intra-atom interactions NBONDS: found 12715 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12613 intra-atom interactions NBONDS: found 12567 intra-atom interactions NBONDS: found 12493 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28677.451 E(kin)=6352.443 temperature=3147.902 | | Etotal =22325.008 grad(E)=67.870 E(BOND)=2748.669 E(ANGL)=4639.884 | | E(DIHE)=0.000 E(IMPR)=5809.995 E(VDW )=376.496 E(CDIH)=1556.534 | | E(NOE )=7004.654 E(PLAN)=188.775 | ------------------------------------------------------------------------------- NBONDS: found 12428 intra-atom interactions NBONDS: found 12374 intra-atom interactions NBONDS: found 12257 intra-atom interactions NBONDS: found 12171 intra-atom interactions NBONDS: found 12073 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 11990 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11966 intra-atom interactions NBONDS: found 11981 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28525.471 E(kin)=6760.018 temperature=3349.873 | | Etotal =21765.453 grad(E)=67.942 E(BOND)=2727.097 E(ANGL)=5152.518 | | E(DIHE)=0.000 E(IMPR)=5443.713 E(VDW )=406.632 E(CDIH)=1052.769 | | E(NOE )=6745.117 E(PLAN)=237.609 | ------------------------------------------------------------------------------- NBONDS: found 11916 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11887 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11791 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11668 intra-atom interactions NBONDS: found 11682 intra-atom interactions NBONDS: found 11660 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26578.333 E(kin)=6040.034 temperature=2993.091 | | Etotal =20538.298 grad(E)=69.107 E(BOND)=2750.867 E(ANGL)=4370.038 | | E(DIHE)=0.000 E(IMPR)=5093.512 E(VDW )=419.514 E(CDIH)=1169.243 | | E(NOE )=6500.842 E(PLAN)=234.283 | ------------------------------------------------------------------------------- NBONDS: found 11646 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11626 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11685 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25888.334 E(kin)=6274.828 temperature=3109.441 | | Etotal =19613.506 grad(E)=62.878 E(BOND)=2512.400 E(ANGL)=4243.437 | | E(DIHE)=0.000 E(IMPR)=5153.846 E(VDW )=330.944 E(CDIH)=1198.048 | | E(NOE )=5939.414 E(PLAN)=235.417 | ------------------------------------------------------------------------------- NBONDS: found 11643 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11649 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25689.070 E(kin)=6362.176 temperature=3152.726 | | Etotal =19326.894 grad(E)=100.740 E(BOND)=2503.899 E(ANGL)=4144.104 | | E(DIHE)=0.000 E(IMPR)=5423.670 E(VDW )=377.069 E(CDIH)=1043.618 | | E(NOE )=5701.988 E(PLAN)=132.545 | ------------------------------------------------------------------------------- NBONDS: found 11600 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11495 intra-atom interactions NBONDS: found 11502 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11485 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24802.721 E(kin)=6098.947 temperature=3022.285 | | Etotal =18703.774 grad(E)=64.976 E(BOND)=2506.578 E(ANGL)=4296.322 | | E(DIHE)=0.000 E(IMPR)=4939.949 E(VDW )=288.196 E(CDIH)=995.819 | | E(NOE )=5509.296 E(PLAN)=167.613 | ------------------------------------------------------------------------------- NBONDS: found 11535 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11479 intra-atom interactions NBONDS: found 11498 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/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 11512 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35921.423 E(kin)=6225.760 temperature=3085.125 | | Etotal =29695.663 grad(E)=118.742 E(BOND)=4576.898 E(ANGL)=8318.979 | | E(DIHE)=0.000 E(IMPR)=9706.314 E(VDW )=243.794 E(CDIH)=1064.489 | | E(NOE )=5621.296 E(PLAN)=163.893 | ------------------------------------------------------------------------------- NBONDS: found 11544 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11589 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11632 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32070.588 E(kin)=7050.077 temperature=3493.609 | | Etotal =25020.511 grad(E)=93.142 E(BOND)=2880.327 E(ANGL)=5351.759 | | E(DIHE)=0.000 E(IMPR)=8522.486 E(VDW )=292.270 E(CDIH)=1254.078 | | E(NOE )=6490.507 E(PLAN)=229.085 | ------------------------------------------------------------------------------- NBONDS: found 11656 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11565 intra-atom interactions NBONDS: found 11558 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11556 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30656.073 E(kin)=6367.737 temperature=3155.481 | | Etotal =24288.336 grad(E)=99.784 E(BOND)=2851.385 E(ANGL)=4743.229 | | E(DIHE)=0.000 E(IMPR)=8377.669 E(VDW )=446.640 E(CDIH)=1193.635 | | E(NOE )=6444.722 E(PLAN)=231.055 | ------------------------------------------------------------------------------- NBONDS: found 11516 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11513 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11524 intra-atom interactions NBONDS: found 11500 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11443 intra-atom interactions NBONDS: found 11381 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30450.658 E(kin)=6517.182 temperature=3229.537 | | Etotal =23933.476 grad(E)=95.513 E(BOND)=2933.383 E(ANGL)=4987.114 | | E(DIHE)=0.000 E(IMPR)=8168.819 E(VDW )=348.485 E(CDIH)=982.371 | | E(NOE )=6256.235 E(PLAN)=257.068 | ------------------------------------------------------------------------------- NBONDS: found 11412 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11466 intra-atom interactions NBONDS: found 11478 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11333 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29711.524 E(kin)=5871.861 temperature=2909.754 | | Etotal =23839.662 grad(E)=98.256 E(BOND)=2553.079 E(ANGL)=4667.985 | | E(DIHE)=0.000 E(IMPR)=8387.592 E(VDW )=359.791 E(CDIH)=1102.857 | | E(NOE )=6568.182 E(PLAN)=200.176 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11350 intra-atom interactions NBONDS: found 11373 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11358 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29528.539 E(kin)=6058.142 temperature=3002.064 | | Etotal =23470.398 grad(E)=93.706 E(BOND)=2717.958 E(ANGL)=4869.522 | | E(DIHE)=0.000 E(IMPR)=8104.626 E(VDW )=303.697 E(CDIH)=1006.877 | | E(NOE )=6261.756 E(PLAN)=205.963 | ------------------------------------------------------------------------------- NBONDS: found 11396 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11411 intra-atom interactions NBONDS: found 11405 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29465.232 E(kin)=5865.404 temperature=2906.554 | | Etotal =23599.828 grad(E)=102.290 E(BOND)=2612.760 E(ANGL)=5002.871 | | E(DIHE)=0.000 E(IMPR)=8322.445 E(VDW )=259.843 E(CDIH)=1057.961 | | E(NOE )=6203.658 E(PLAN)=140.289 | ------------------------------------------------------------------------------- NBONDS: found 11402 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11638 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29532.354 E(kin)=6050.760 temperature=2998.406 | | Etotal =23481.594 grad(E)=105.854 E(BOND)=2469.808 E(ANGL)=4886.923 | | E(DIHE)=0.000 E(IMPR)=8381.865 E(VDW )=352.183 E(CDIH)=996.254 | | E(NOE )=6184.294 E(PLAN)=210.266 | ------------------------------------------------------------------------------- NBONDS: found 11632 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11527 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/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 11522 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37701.004 E(kin)=6032.346 temperature=2989.281 | | Etotal =31668.658 grad(E)=110.555 E(BOND)=2746.481 E(ANGL)=4979.446 | | E(DIHE)=0.000 E(IMPR)=16413.581 E(VDW )=333.635 E(CDIH)=971.709 | | E(NOE )=6031.532 E(PLAN)=192.275 | ------------------------------------------------------------------------------- NBONDS: found 11530 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11548 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11600 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11654 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11695 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34046.577 E(kin)=6979.020 temperature=3458.397 | | Etotal =27067.557 grad(E)=96.196 E(BOND)=3394.579 E(ANGL)=7164.445 | | E(DIHE)=0.000 E(IMPR)=6624.953 E(VDW )=391.487 E(CDIH)=1489.190 | | E(NOE )=7727.904 E(PLAN)=274.999 | ------------------------------------------------------------------------------- NBONDS: found 11737 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11888 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11899 intra-atom interactions NBONDS: found 11888 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11959 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 12016 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12189 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12201 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31634.754 E(kin)=8024.845 temperature=3976.648 | | Etotal =23609.909 grad(E)=105.716 E(BOND)=3467.903 E(ANGL)=6914.892 | | E(DIHE)=0.000 E(IMPR)=3566.142 E(VDW )=437.714 E(CDIH)=1537.569 | | E(NOE )=7517.568 E(PLAN)=168.119 | ------------------------------------------------------------------------------- NBONDS: found 12226 intra-atom interactions NBONDS: found 12264 intra-atom interactions NBONDS: found 12289 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12306 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12302 intra-atom interactions NBONDS: found 12321 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12404 intra-atom interactions NBONDS: found 12423 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12494 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12511 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12627 intra-atom interactions NBONDS: found 12628 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29605.998 E(kin)=6606.054 temperature=3273.577 | | Etotal =22999.944 grad(E)=101.334 E(BOND)=3127.808 E(ANGL)=6658.760 | | E(DIHE)=0.000 E(IMPR)=3222.950 E(VDW )=458.427 E(CDIH)=1704.482 | | E(NOE )=7619.806 E(PLAN)=207.712 | ------------------------------------------------------------------------------- NBONDS: found 12643 intra-atom interactions NBONDS: found 12678 intra-atom interactions NBONDS: found 12687 intra-atom interactions NBONDS: found 12698 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12728 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12716 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12766 intra-atom interactions NBONDS: found 12786 intra-atom interactions NBONDS: found 12802 intra-atom interactions NBONDS: found 12812 intra-atom interactions NBONDS: found 12800 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12803 intra-atom interactions NBONDS: found 12819 intra-atom interactions NBONDS: found 12826 intra-atom interactions NBONDS: found 12853 intra-atom interactions NBONDS: found 12868 intra-atom interactions NBONDS: found 12848 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34353.358 E(kin)=9234.959 temperature=4576.310 | | Etotal =25118.399 grad(E)=115.044 E(BOND)=3945.492 E(ANGL)=6838.432 | | E(DIHE)=0.000 E(IMPR)=3901.916 E(VDW )=464.252 E(CDIH)=1679.386 | | E(NOE )=8071.144 E(PLAN)=217.776 | ------------------------------------------------------------------------------- NBONDS: found 12863 intra-atom interactions NBONDS: found 12860 intra-atom interactions NBONDS: found 12867 intra-atom interactions NBONDS: found 12900 intra-atom interactions NBONDS: found 12915 intra-atom interactions NBONDS: found 12951 intra-atom interactions NBONDS: found 12963 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 13040 intra-atom interactions NBONDS: found 13030 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13086 intra-atom interactions NBONDS: found 13090 intra-atom interactions NBONDS: found 13115 intra-atom interactions NBONDS: found 13133 intra-atom interactions NBONDS: found 13146 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13172 intra-atom interactions NBONDS: found 13161 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13184 intra-atom interactions NBONDS: found 13201 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13297 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13337 intra-atom interactions NBONDS: found 13347 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32196.651 E(kin)=6583.680 temperature=3262.490 | | Etotal =25612.972 grad(E)=152.781 E(BOND)=5049.301 E(ANGL)=7265.467 | | E(DIHE)=0.000 E(IMPR)=4080.145 E(VDW )=478.251 E(CDIH)=1504.509 | | E(NOE )=7085.965 E(PLAN)=149.334 | ------------------------------------------------------------------------------- NBONDS: found 13352 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13399 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13486 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13498 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13461 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13475 intra-atom interactions NBONDS: found 13492 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13466 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13449 intra-atom interactions NBONDS: found 13418 intra-atom interactions NBONDS: found 13405 intra-atom interactions NBONDS: found 13401 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32183.325 E(kin)=7976.403 temperature=3952.642 | | Etotal =24206.922 grad(E)=124.534 E(BOND)=5143.751 E(ANGL)=6657.053 | | E(DIHE)=0.000 E(IMPR)=3102.558 E(VDW )=484.393 E(CDIH)=1532.798 | | E(NOE )=7062.321 E(PLAN)=224.049 | ------------------------------------------------------------------------------- NBONDS: found 13393 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13476 intra-atom interactions NBONDS: found 13489 intra-atom interactions NBONDS: found 13481 intra-atom interactions NBONDS: found 13482 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13493 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13460 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13458 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28529.344 E(kin)=5789.233 temperature=2868.808 | | Etotal =22740.110 grad(E)=151.043 E(BOND)=4121.727 E(ANGL)=6585.367 | | E(DIHE)=0.000 E(IMPR)=3016.458 E(VDW )=484.135 E(CDIH)=1658.715 | | E(NOE )=6713.447 E(PLAN)=160.261 | ------------------------------------------------------------------------------- NBONDS: found 13529 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13414 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13417 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/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 12119 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39604.434 E(kin)=6637.130 temperature=3288.976 | | Etotal =32967.304 grad(E)=208.879 E(BOND)=6655.767 E(ANGL)=12981.752 | | E(DIHE)=0.000 E(IMPR)=4880.385 E(VDW )=90.933 E(CDIH)=1518.141 | | E(NOE )=6709.491 E(PLAN)=130.835 | ------------------------------------------------------------------------------- NBONDS: found 12134 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12122 intra-atom interactions NBONDS: found 12167 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12283 intra-atom interactions NBONDS: found 12333 intra-atom interactions NBONDS: found 12351 intra-atom interactions NBONDS: found 12431 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12563 intra-atom interactions NBONDS: found 12581 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34099.408 E(kin)=7510.671 temperature=3721.853 | | Etotal =26588.737 grad(E)=150.769 E(BOND)=3323.626 E(ANGL)=8330.332 | | E(DIHE)=0.000 E(IMPR)=3255.331 E(VDW )=97.027 E(CDIH)=1770.171 | | E(NOE )=9626.241 E(PLAN)=186.009 | ------------------------------------------------------------------------------- NBONDS: found 12608 intra-atom interactions NBONDS: found 12592 intra-atom interactions NBONDS: found 12639 intra-atom interactions NBONDS: found 12618 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12708 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12779 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12843 intra-atom interactions NBONDS: found 12856 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 13010 intra-atom interactions NBONDS: found 12997 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33067.311 E(kin)=7190.731 temperature=3563.309 | | Etotal =25876.580 grad(E)=138.216 E(BOND)=3650.756 E(ANGL)=7944.263 | | E(DIHE)=0.000 E(IMPR)=2972.877 E(VDW )=102.912 E(CDIH)=1754.028 | | E(NOE )=9253.973 E(PLAN)=197.770 | ------------------------------------------------------------------------------- NBONDS: found 12990 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 13054 intra-atom interactions NBONDS: found 13074 intra-atom interactions NBONDS: found 13120 intra-atom interactions NBONDS: found 13131 intra-atom interactions NBONDS: found 13166 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13208 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13294 intra-atom interactions NBONDS: found 13335 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31814.066 E(kin)=6135.230 temperature=3040.264 | | Etotal =25678.836 grad(E)=143.429 E(BOND)=3796.988 E(ANGL)=7390.660 | | E(DIHE)=0.000 E(IMPR)=2923.830 E(VDW )=106.641 E(CDIH)=1855.589 | | E(NOE )=9395.145 E(PLAN)=209.984 | ------------------------------------------------------------------------------- NBONDS: found 13352 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13514 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13692 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13856 intra-atom interactions NBONDS: found 13914 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31561.249 E(kin)=6469.668 temperature=3205.992 | | Etotal =25091.581 grad(E)=136.239 E(BOND)=3070.922 E(ANGL)=7627.113 | | E(DIHE)=0.000 E(IMPR)=3164.682 E(VDW )=111.094 E(CDIH)=1820.496 | | E(NOE )=9182.733 E(PLAN)=114.541 | ------------------------------------------------------------------------------- NBONDS: found 13950 intra-atom interactions NBONDS: found 14010 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14106 intra-atom interactions NBONDS: found 14094 intra-atom interactions NBONDS: found 14113 intra-atom interactions NBONDS: found 14109 intra-atom interactions NBONDS: found 14171 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14412 intra-atom interactions NBONDS: found 14442 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31452.900 E(kin)=5950.831 temperature=2948.887 | | Etotal =25502.069 grad(E)=137.989 E(BOND)=3298.834 E(ANGL)=7416.543 | | E(DIHE)=0.000 E(IMPR)=3244.160 E(VDW )=119.266 E(CDIH)=1728.229 | | E(NOE )=9551.644 E(PLAN)=143.393 | ------------------------------------------------------------------------------- NBONDS: found 14493 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14671 intra-atom interactions NBONDS: found 14704 intra-atom interactions NBONDS: found 14710 intra-atom interactions NBONDS: found 14739 intra-atom interactions NBONDS: found 14771 intra-atom interactions NBONDS: found 14827 intra-atom interactions NBONDS: found 14786 intra-atom interactions NBONDS: found 14799 intra-atom interactions NBONDS: found 14850 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31082.873 E(kin)=6217.789 temperature=3081.176 | | Etotal =24865.084 grad(E)=140.735 E(BOND)=2901.507 E(ANGL)=7987.491 | | E(DIHE)=0.000 E(IMPR)=2989.434 E(VDW )=130.006 E(CDIH)=1646.906 | | E(NOE )=8966.171 E(PLAN)=243.569 | ------------------------------------------------------------------------------- NBONDS: found 14847 intra-atom interactions NBONDS: found 14874 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14984 intra-atom interactions NBONDS: found 14954 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15041 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15161 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15248 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30827.644 E(kin)=6011.618 temperature=2979.009 | | Etotal =24816.026 grad(E)=135.459 E(BOND)=3292.043 E(ANGL)=7194.211 | | E(DIHE)=0.000 E(IMPR)=3233.104 E(VDW )=133.655 E(CDIH)=1730.308 | | E(NOE )=9014.302 E(PLAN)=218.404 | ------------------------------------------------------------------------------- NBONDS: found 15290 intra-atom interactions NBONDS: found 15363 intra-atom interactions NBONDS: found 15348 intra-atom interactions NBONDS: found 15386 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15566 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15622 intra-atom interactions NBONDS: found 15635 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30746.019 E(kin)=5918.866 temperature=2933.047 | | Etotal =24827.153 grad(E)=132.150 E(BOND)=3215.627 E(ANGL)=7642.178 | | E(DIHE)=0.000 E(IMPR)=2860.547 E(VDW )=141.775 E(CDIH)=1661.485 | | E(NOE )=9073.082 E(PLAN)=232.459 | ------------------------------------------------------------------------------- NBONDS: found 15679 intra-atom interactions NBONDS: found 15819 intra-atom interactions NBONDS: found 15825 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 16013 intra-atom interactions NBONDS: found 16043 intra-atom interactions NBONDS: found 16042 intra-atom interactions NBONDS: found 16125 intra-atom interactions NBONDS: found 16189 intra-atom interactions NBONDS: found 16200 intra-atom interactions NBONDS: found 16190 intra-atom interactions NBONDS: found 16207 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=36929.593 E(kin)=9738.581 temperature=4825.876 | | Etotal =27191.012 grad(E)=162.133 E(BOND)=4881.730 E(ANGL)=7705.178 | | E(DIHE)=0.000 E(IMPR)=3209.792 E(VDW )=153.556 E(CDIH)=1755.563 | | E(NOE )=9196.978 E(PLAN)=288.215 | ------------------------------------------------------------------------------- NBONDS: found 16209 intra-atom interactions NBONDS: found 16214 intra-atom interactions NBONDS: found 16223 intra-atom interactions NBONDS: found 16244 intra-atom interactions NBONDS: found 16222 intra-atom interactions NBONDS: found 16210 intra-atom interactions NBONDS: found 16184 intra-atom interactions NBONDS: found 16158 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16154 intra-atom interactions NBONDS: found 16158 intra-atom interactions NBONDS: found 16144 intra-atom interactions NBONDS: found 16116 intra-atom interactions NBONDS: found 16110 intra-atom interactions NBONDS: found 16083 intra-atom interactions NBONDS: found 16091 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16113 intra-atom interactions NBONDS: found 16119 intra-atom interactions NBONDS: found 16106 intra-atom interactions NBONDS: found 16114 intra-atom interactions NBONDS: found 16102 intra-atom interactions NBONDS: found 16104 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16108 intra-atom interactions NBONDS: found 16089 intra-atom interactions NBONDS: found 16044 intra-atom interactions NBONDS: found 16054 intra-atom interactions NBONDS: found 16063 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16086 intra-atom interactions NBONDS: found 16114 intra-atom interactions NBONDS: found 16144 intra-atom interactions NBONDS: found 16132 intra-atom interactions NBONDS: found 16142 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16177 intra-atom interactions NBONDS: found 16199 intra-atom interactions NBONDS: found 16203 intra-atom interactions NBONDS: found 16236 intra-atom interactions NBONDS: found 16228 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16252 intra-atom interactions NBONDS: found 16244 intra-atom interactions NBONDS: found 16263 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16234 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=41248.152 E(kin)=10357.790 temperature=5132.720 | | Etotal =30890.362 grad(E)=194.739 E(BOND)=5329.777 E(ANGL)=9172.918 | | E(DIHE)=0.000 E(IMPR)=4185.224 E(VDW )=161.293 E(CDIH)=1614.852 | | E(NOE )=10148.580 E(PLAN)=277.717 | ------------------------------------------------------------------------------- NBONDS: found 16232 intra-atom interactions NBONDS: found 16258 intra-atom interactions NBONDS: found 16301 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16280 intra-atom interactions NBONDS: found 16271 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16331 intra-atom interactions NBONDS: found 16332 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16312 intra-atom interactions NBONDS: found 16304 intra-atom interactions NBONDS: found 16298 intra-atom interactions NBONDS: found 16308 intra-atom interactions NBONDS: found 16324 intra-atom interactions NBONDS: found 16365 intra-atom interactions NBONDS: found 16374 intra-atom interactions NBONDS: found 16393 intra-atom interactions NBONDS: found 16419 intra-atom interactions NBONDS: found 16424 intra-atom interactions NBONDS: found 16452 intra-atom interactions NBONDS: found 16474 intra-atom interactions NBONDS: found 16492 intra-atom interactions NBONDS: found 16481 intra-atom interactions NBONDS: found 16441 intra-atom interactions NBONDS: found 16414 intra-atom interactions NBONDS: found 16436 intra-atom interactions NBONDS: found 16440 intra-atom interactions NBONDS: found 16469 intra-atom interactions NBONDS: found 16491 intra-atom interactions NBONDS: found 16527 intra-atom interactions NBONDS: found 16531 intra-atom interactions NBONDS: found 16543 intra-atom interactions NBONDS: found 16556 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16613 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=40649.475 E(kin)=10357.337 temperature=5132.495 | | Etotal =30292.138 grad(E)=173.979 E(BOND)=4944.879 E(ANGL)=7849.188 | | E(DIHE)=0.000 E(IMPR)=3465.740 E(VDW )=168.998 E(CDIH)=1459.441 | | E(NOE )=12116.865 E(PLAN)=287.028 | ------------------------------------------------------------------------------- NBONDS: found 16588 intra-atom interactions NBONDS: found 16608 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16561 intra-atom interactions NBONDS: found 16578 intra-atom interactions NBONDS: found 16567 intra-atom interactions NBONDS: found 16575 intra-atom interactions NBONDS: found 16569 intra-atom interactions NBONDS: found 16585 intra-atom interactions NBONDS: found 16573 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16563 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16587 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16572 intra-atom interactions NBONDS: found 16570 intra-atom interactions NBONDS: found 16541 intra-atom interactions NBONDS: found 16532 intra-atom interactions NBONDS: found 16504 intra-atom interactions NBONDS: found 16469 intra-atom interactions NBONDS: found 16488 intra-atom interactions NBONDS: found 16493 intra-atom interactions NBONDS: found 16470 intra-atom interactions NBONDS: found 16464 intra-atom interactions NBONDS: found 16459 intra-atom interactions NBONDS: found 16444 intra-atom interactions NBONDS: found 16463 intra-atom interactions NBONDS: found 16487 intra-atom interactions NBONDS: found 16482 intra-atom interactions NBONDS: found 16488 intra-atom interactions NBONDS: found 16478 intra-atom interactions NBONDS: found 16466 intra-atom interactions NBONDS: found 16410 intra-atom interactions NBONDS: found 16400 intra-atom interactions NBONDS: found 16383 intra-atom interactions NBONDS: found 16370 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=45968.665 E(kin)=15451.894 temperature=7657.062 | | Etotal =30516.772 grad(E)=199.737 E(BOND)=5361.317 E(ANGL)=7945.402 | | E(DIHE)=0.000 E(IMPR)=4168.329 E(VDW )=166.502 E(CDIH)=1543.884 | | E(NOE )=11071.412 E(PLAN)=259.926 | ------------------------------------------------------------------------------- NBONDS: found 16384 intra-atom interactions NBONDS: found 16390 intra-atom interactions NBONDS: found 16382 intra-atom interactions NBONDS: found 16395 intra-atom interactions NBONDS: found 16387 intra-atom interactions NBONDS: found 16397 intra-atom interactions NBONDS: found 16401 intra-atom interactions NBONDS: found 16383 intra-atom interactions NBONDS: found 16378 intra-atom interactions NBONDS: found 16368 intra-atom interactions NBONDS: found 16355 intra-atom interactions NBONDS: found 16352 intra-atom interactions NBONDS: found 16315 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16316 intra-atom interactions NBONDS: found 16313 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16359 intra-atom interactions NBONDS: found 16373 intra-atom interactions NBONDS: found 16388 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16372 intra-atom interactions NBONDS: found 16334 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16333 intra-atom interactions NBONDS: found 16305 intra-atom interactions NBONDS: found 16308 intra-atom interactions NBONDS: found 16286 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16303 intra-atom interactions NBONDS: found 16291 intra-atom interactions NBONDS: found 16269 intra-atom interactions NBONDS: found 16256 intra-atom interactions NBONDS: found 16281 intra-atom interactions NBONDS: found 16295 intra-atom interactions NBONDS: found 16283 intra-atom interactions NBONDS: found 16279 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=37530.789 E(kin)=8920.712 temperature=4420.587 | | Etotal =28610.078 grad(E)=162.102 E(BOND)=4046.405 E(ANGL)=8549.401 | | E(DIHE)=0.000 E(IMPR)=3935.896 E(VDW )=162.984 E(CDIH)=1557.280 | | E(NOE )=10129.312 E(PLAN)=228.800 | ------------------------------------------------------------------------------- NBONDS: found 16291 intra-atom interactions NBONDS: found 16304 intra-atom interactions NBONDS: found 16299 intra-atom interactions NBONDS: found 16268 intra-atom interactions NBONDS: found 16245 intra-atom interactions NBONDS: found 16259 intra-atom interactions NBONDS: found 16232 intra-atom interactions NBONDS: found 16241 intra-atom interactions NBONDS: found 16230 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16196 intra-atom interactions NBONDS: found 16171 intra-atom interactions NBONDS: found 16184 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16166 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16185 intra-atom interactions NBONDS: found 16178 intra-atom interactions NBONDS: found 16195 intra-atom interactions NBONDS: found 16189 intra-atom interactions NBONDS: found 16182 intra-atom interactions NBONDS: found 16176 intra-atom interactions NBONDS: found 16225 intra-atom interactions NBONDS: found 16226 intra-atom interactions NBONDS: found 16234 intra-atom interactions NBONDS: found 16250 intra-atom interactions NBONDS: found 16233 intra-atom interactions NBONDS: found 16250 intra-atom interactions NBONDS: found 16212 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=41552.200 E(kin)=9813.973 temperature=4863.236 | | Etotal =31738.227 grad(E)=211.604 E(BOND)=6518.404 E(ANGL)=9284.037 | | E(DIHE)=0.000 E(IMPR)=3685.731 E(VDW )=160.654 E(CDIH)=1546.251 | | E(NOE )=10320.359 E(PLAN)=222.791 | ------------------------------------------------------------------------------- NBONDS: found 16216 intra-atom interactions NBONDS: found 16205 intra-atom interactions NBONDS: found 16174 intra-atom interactions NBONDS: found 16146 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16086 intra-atom interactions NBONDS: found 16097 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16067 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16076 intra-atom interactions NBONDS: found 16057 intra-atom interactions NBONDS: found 16038 intra-atom interactions NBONDS: found 16067 intra-atom interactions NBONDS: found 16090 intra-atom interactions NBONDS: found 16049 intra-atom interactions NBONDS: found 16054 intra-atom interactions NBONDS: found 16048 intra-atom interactions NBONDS: found 16070 intra-atom interactions NBONDS: found 16052 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 15945 intra-atom interactions NBONDS: found 15904 intra-atom interactions NBONDS: found 15896 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15835 intra-atom interactions NBONDS: found 15824 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=33179.638 E(kin)=7284.721 temperature=3609.885 | | Etotal =25894.917 grad(E)=160.990 E(BOND)=3902.700 E(ANGL)=7588.789 | | E(DIHE)=0.000 E(IMPR)=3035.713 E(VDW )=153.604 E(CDIH)=1520.864 | | E(NOE )=9437.795 E(PLAN)=255.452 | ------------------------------------------------------------------------------- NBONDS: found 15837 intra-atom interactions NBONDS: found 15828 intra-atom interactions NBONDS: found 15782 intra-atom interactions NBONDS: found 15742 intra-atom interactions NBONDS: found 15707 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15603 intra-atom interactions NBONDS: found 15638 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15603 intra-atom interactions NBONDS: found 15588 intra-atom interactions NBONDS: found 15546 intra-atom interactions NBONDS: found 15514 intra-atom interactions NBONDS: found 15535 intra-atom interactions NBONDS: found 15526 intra-atom interactions NBONDS: found 15530 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15606 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=31478.664 E(kin)=6160.433 temperature=3052.753 | | Etotal =25318.231 grad(E)=138.276 E(BOND)=3543.515 E(ANGL)=7522.246 | | E(DIHE)=0.000 E(IMPR)=3013.583 E(VDW )=147.745 E(CDIH)=1595.685 | | E(NOE )=9229.559 E(PLAN)=265.897 | ------------------------------------------------------------------------------- NBONDS: found 15615 intra-atom interactions NBONDS: found 15610 intra-atom interactions NBONDS: found 15623 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15682 intra-atom interactions NBONDS: found 15668 intra-atom interactions NBONDS: found 15713 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15748 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15781 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15806 intra-atom interactions NBONDS: found 15823 intra-atom interactions NBONDS: found 15813 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15792 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15800 intra-atom interactions NBONDS: found 15785 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15778 intra-atom interactions NBONDS: found 15786 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15778 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15796 intra-atom interactions NBONDS: found 15815 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15817 intra-atom interactions NBONDS: found 15861 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15867 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=41432.144 E(kin)=12610.919 temperature=6249.240 | | Etotal =28821.225 grad(E)=144.401 E(BOND)=4137.521 E(ANGL)=8005.756 | | E(DIHE)=0.000 E(IMPR)=3999.755 E(VDW )=151.076 E(CDIH)=1572.809 | | E(NOE )=10659.932 E(PLAN)=294.377 | ------------------------------------------------------------------------------- NBONDS: found 15874 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15877 intra-atom interactions NBONDS: found 15848 intra-atom interactions NBONDS: found 15827 intra-atom interactions NBONDS: found 15804 intra-atom interactions NBONDS: found 15797 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15794 intra-atom interactions NBONDS: found 15789 intra-atom interactions NBONDS: found 15798 intra-atom interactions NBONDS: found 15836 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15853 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15879 intra-atom interactions NBONDS: found 15870 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15863 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15866 intra-atom interactions NBONDS: found 15883 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15857 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=32967.643 E(kin)=7395.381 temperature=3664.722 | | Etotal =25572.263 grad(E)=132.460 E(BOND)=3266.178 E(ANGL)=7519.468 | | E(DIHE)=0.000 E(IMPR)=3451.557 E(VDW )=147.502 E(CDIH)=1394.179 | | E(NOE )=9553.337 E(PLAN)=240.042 | ------------------------------------------------------------------------------- NBONDS: found 15822 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15735 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15625 intra-atom interactions NBONDS: found 15656 intra-atom interactions NBONDS: found 15632 intra-atom interactions NBONDS: found 15619 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15559 intra-atom interactions NBONDS: found 15534 intra-atom interactions NBONDS: found 15505 intra-atom interactions NBONDS: found 15497 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15530 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15532 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15472 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15422 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15425 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15403 intra-atom interactions NBONDS: found 15407 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15495 intra-atom interactions NBONDS: found 15529 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15543 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15558 intra-atom interactions NBONDS: found 15581 intra-atom interactions NBONDS: found 15589 intra-atom interactions NBONDS: found 15614 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15631 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=61487.990 E(kin)=25438.400 temperature=12605.795 | | Etotal =36049.590 grad(E)=218.914 E(BOND)=5832.071 E(ANGL)=9712.890 | | E(DIHE)=0.000 E(IMPR)=6432.500 E(VDW )=149.895 E(CDIH)=1536.419 | | E(NOE )=12118.950 E(PLAN)=266.865 | ------------------------------------------------------------------------------- NBONDS: found 15659 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15681 intra-atom interactions NBONDS: found 15683 intra-atom interactions NBONDS: found 15704 intra-atom interactions NBONDS: found 15734 intra-atom interactions NBONDS: found 15761 intra-atom interactions NBONDS: found 15776 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15737 intra-atom interactions NBONDS: found 15707 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15772 intra-atom interactions NBONDS: found 15760 intra-atom interactions NBONDS: found 15771 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15798 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15832 intra-atom interactions NBONDS: found 15837 intra-atom interactions NBONDS: found 15846 intra-atom interactions NBONDS: found 15854 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15849 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15867 intra-atom interactions NBONDS: found 15891 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15855 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=37861.369 E(kin)=8419.568 temperature=4172.249 | | Etotal =29441.801 grad(E)=183.406 E(BOND)=3950.178 E(ANGL)=8375.990 | | E(DIHE)=0.000 E(IMPR)=4454.170 E(VDW )=154.274 E(CDIH)=1609.711 | | E(NOE )=10641.203 E(PLAN)=256.275 | ------------------------------------------------------------------------------- NBONDS: found 15851 intra-atom interactions NBONDS: found 15830 intra-atom interactions NBONDS: found 15843 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15827 intra-atom interactions NBONDS: found 15838 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15797 intra-atom interactions NBONDS: found 15769 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15829 intra-atom interactions NBONDS: found 15835 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15815 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15733 intra-atom interactions NBONDS: found 15689 intra-atom interactions NBONDS: found 15666 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15644 intra-atom interactions NBONDS: found 15595 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15548 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=32479.600 E(kin)=6912.894 temperature=3425.629 | | Etotal =25566.706 grad(E)=177.249 E(BOND)=2917.124 E(ANGL)=7769.879 | | E(DIHE)=0.000 E(IMPR)=3448.475 E(VDW )=146.844 E(CDIH)=1742.041 | | E(NOE )=9344.677 E(PLAN)=197.667 | ------------------------------------------------------------------------------- NBONDS: found 15522 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15519 intra-atom interactions NBONDS: found 15488 intra-atom interactions NBONDS: found 15421 intra-atom interactions NBONDS: found 15402 intra-atom interactions NBONDS: found 15368 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15287 intra-atom interactions NBONDS: found 15276 intra-atom interactions NBONDS: found 15273 intra-atom interactions NBONDS: found 15283 intra-atom interactions NBONDS: found 15287 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15288 intra-atom interactions NBONDS: found 15240 intra-atom interactions NBONDS: found 15251 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15214 intra-atom interactions NBONDS: found 15239 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=31367.879 E(kin)=6256.926 temperature=3100.570 | | Etotal =25110.953 grad(E)=154.327 E(BOND)=3354.872 E(ANGL)=7885.247 | | E(DIHE)=0.000 E(IMPR)=3089.438 E(VDW )=140.129 E(CDIH)=1423.875 | | E(NOE )=8988.167 E(PLAN)=229.224 | ------------------------------------------------------------------------------- NBONDS: found 15210 intra-atom interactions NBONDS: found 15224 intra-atom interactions NBONDS: found 15231 intra-atom interactions NBONDS: found 15216 intra-atom interactions NBONDS: found 15257 intra-atom interactions NBONDS: found 15281 intra-atom interactions NBONDS: found 15295 intra-atom interactions NBONDS: found 15308 intra-atom interactions NBONDS: found 15346 intra-atom interactions NBONDS: found 15357 intra-atom interactions NBONDS: found 15331 intra-atom interactions NBONDS: found 15337 intra-atom interactions NBONDS: found 15325 intra-atom interactions NBONDS: found 15344 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15399 intra-atom interactions NBONDS: found 15470 intra-atom interactions NBONDS: found 15432 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=31136.651 E(kin)=6041.742 temperature=2993.937 | | Etotal =25094.909 grad(E)=154.337 E(BOND)=3486.393 E(ANGL)=7308.796 | | E(DIHE)=0.000 E(IMPR)=3193.331 E(VDW )=136.773 E(CDIH)=1633.060 | | E(NOE )=9139.351 E(PLAN)=197.205 | ------------------------------------------------------------------------------- NBONDS: found 15457 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15413 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15390 intra-atom interactions NBONDS: found 15389 intra-atom interactions NBONDS: found 15429 intra-atom interactions NBONDS: found 15441 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15476 intra-atom interactions NBONDS: found 15519 intra-atom interactions NBONDS: found 15533 intra-atom interactions NBONDS: found 15509 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15471 intra-atom interactions NBONDS: found 15476 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=31115.110 E(kin)=6441.123 temperature=3191.847 | | Etotal =24673.987 grad(E)=126.975 E(BOND)=3035.121 E(ANGL)=7304.449 | | E(DIHE)=0.000 E(IMPR)=3161.333 E(VDW )=137.100 E(CDIH)=1673.167 | | E(NOE )=9181.094 E(PLAN)=181.721 | ------------------------------------------------------------------------------- NBONDS: found 15474 intra-atom interactions NBONDS: found 15420 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15505 intra-atom interactions NBONDS: found 15501 intra-atom interactions NBONDS: found 15593 intra-atom interactions NBONDS: found 15615 intra-atom interactions NBONDS: found 15609 intra-atom interactions NBONDS: found 15637 intra-atom interactions NBONDS: found 15653 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15698 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=31230.377 E(kin)=6550.793 temperature=3246.193 | | Etotal =24679.583 grad(E)=124.813 E(BOND)=3295.138 E(ANGL)=7454.145 | | E(DIHE)=0.000 E(IMPR)=2896.279 E(VDW )=140.616 E(CDIH)=1502.164 | | E(NOE )=9159.547 E(PLAN)=231.695 | ------------------------------------------------------------------------------- NBONDS: found 15753 intra-atom interactions NBONDS: found 15744 intra-atom interactions NBONDS: found 15698 intra-atom interactions NBONDS: found 15684 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15624 intra-atom interactions NBONDS: found 15609 intra-atom interactions NBONDS: found 15607 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15645 intra-atom interactions NBONDS: found 15614 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=31036.831 E(kin)=6352.389 temperature=3147.876 | | Etotal =24684.442 grad(E)=142.776 E(BOND)=2980.905 E(ANGL)=7544.148 | | E(DIHE)=0.000 E(IMPR)=3164.314 E(VDW )=141.737 E(CDIH)=1623.955 | | E(NOE )=9033.890 E(PLAN)=195.494 | ------------------------------------------------------------------------------- NBONDS: found 15596 intra-atom interactions NBONDS: found 15556 intra-atom interactions NBONDS: found 15573 intra-atom interactions NBONDS: found 15541 intra-atom interactions NBONDS: found 15515 intra-atom interactions NBONDS: found 15468 intra-atom interactions NBONDS: found 15486 intra-atom interactions NBONDS: found 15461 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15449 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15448 intra-atom interactions NBONDS: found 15447 intra-atom interactions NBONDS: found 15389 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=32040.227 E(kin)=6400.799 temperature=3171.864 | | Etotal =25639.428 grad(E)=140.024 E(BOND)=3459.625 E(ANGL)=7898.976 | | E(DIHE)=0.000 E(IMPR)=3245.886 E(VDW )=135.147 E(CDIH)=1591.730 | | E(NOE )=9099.149 E(PLAN)=208.914 | ------------------------------------------------------------------------------- NBONDS: found 15356 intra-atom interactions NBONDS: found 15311 intra-atom interactions NBONDS: found 15253 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15245 intra-atom interactions NBONDS: found 15301 intra-atom interactions NBONDS: found 15319 intra-atom interactions NBONDS: found 15309 intra-atom interactions NBONDS: found 15321 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15335 intra-atom interactions NBONDS: found 15352 intra-atom interactions NBONDS: found 15384 intra-atom interactions NBONDS: found 15396 intra-atom interactions NBONDS: found 15388 intra-atom interactions NBONDS: found 15379 intra-atom interactions NBONDS: found 15400 intra-atom interactions NBONDS: found 15356 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15394 intra-atom interactions NBONDS: found 15397 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15405 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15358 intra-atom interactions NBONDS: found 15351 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15399 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=35819.230 E(kin)=8104.731 temperature=4016.235 | | Etotal =27714.498 grad(E)=476.968 E(BOND)=3692.289 E(ANGL)=7390.574 | | E(DIHE)=0.000 E(IMPR)=5236.303 E(VDW )=136.061 E(CDIH)=1626.672 | | E(NOE )=9453.592 E(PLAN)=179.007 | ------------------------------------------------------------------------------- NBONDS: found 15397 intra-atom interactions NBONDS: found 15395 intra-atom interactions NBONDS: found 15417 intra-atom interactions NBONDS: found 15421 intra-atom interactions NBONDS: found 15393 intra-atom interactions NBONDS: found 15370 intra-atom interactions NBONDS: found 15364 intra-atom interactions NBONDS: found 15338 intra-atom interactions NBONDS: found 15350 intra-atom interactions NBONDS: found 15333 intra-atom interactions NBONDS: found 15354 intra-atom interactions NBONDS: found 15339 intra-atom interactions NBONDS: found 15348 intra-atom interactions NBONDS: found 15374 intra-atom interactions NBONDS: found 15387 intra-atom interactions NBONDS: found 15380 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15445 intra-atom interactions NBONDS: found 15445 intra-atom interactions NBONDS: found 15419 intra-atom interactions NBONDS: found 15418 intra-atom interactions NBONDS: found 15438 intra-atom interactions NBONDS: found 15449 intra-atom interactions NBONDS: found 15476 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=32005.822 E(kin)=6304.240 temperature=3124.016 | | Etotal =25701.582 grad(E)=158.453 E(BOND)=3219.467 E(ANGL)=7371.018 | | E(DIHE)=0.000 E(IMPR)=3710.279 E(VDW )=138.851 E(CDIH)=1465.773 | | E(NOE )=9579.713 E(PLAN)=216.481 | ------------------------------------------------------------------------------- NBONDS: found 15509 intra-atom interactions NBONDS: found 15538 intra-atom interactions NBONDS: found 15536 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15602 intra-atom interactions NBONDS: found 15628 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15619 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15582 intra-atom interactions NBONDS: found 15563 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15514 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31191.717 E(kin)=6097.931 temperature=3021.781 | | Etotal =25093.786 grad(E)=143.525 E(BOND)=3183.719 E(ANGL)=7844.127 | | E(DIHE)=0.000 E(IMPR)=2802.657 E(VDW )=138.825 E(CDIH)=1644.015 | | E(NOE )=9295.915 E(PLAN)=184.530 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/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 15504 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=51937.471 E(kin)=6097.931 temperature=3021.781 | | Etotal =45839.540 grad(E)=353.153 E(BOND)=7959.298 E(ANGL)=19610.316 | | E(DIHE)=0.000 E(IMPR)=7006.642 E(VDW )=138.825 E(CDIH)=1644.015 | | E(NOE )=9295.915 E(PLAN)=184.530 | ------------------------------------------------------------------------------- NBONDS: found 15436 intra-atom interactions NBONDS: found 15439 intra-atom interactions NBONDS: found 15411 intra-atom interactions NBONDS: found 15408 intra-atom interactions NBONDS: found 15408 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15466 intra-atom interactions NBONDS: found 15453 intra-atom interactions NBONDS: found 15458 intra-atom interactions NBONDS: found 15487 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15474 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15522 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15600 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=41614.242 E(kin)=7378.051 temperature=3656.134 | | Etotal =34236.190 grad(E)=229.516 E(BOND)=3421.774 E(ANGL)=11460.475 | | E(DIHE)=0.000 E(IMPR)=2601.995 E(VDW )=140.415 E(CDIH)=1726.641 | | E(NOE )=14564.308 E(PLAN)=320.584 | ------------------------------------------------------------------------------- NBONDS: found 15601 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15577 intra-atom interactions NBONDS: found 15534 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15594 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15642 intra-atom interactions NBONDS: found 15646 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15635 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=39516.006 E(kin)=5914.254 temperature=2930.761 | | Etotal =33601.752 grad(E)=230.294 E(BOND)=3861.568 E(ANGL)=9844.513 | | E(DIHE)=0.000 E(IMPR)=2177.904 E(VDW )=138.912 E(CDIH)=1675.094 | | E(NOE )=15658.118 E(PLAN)=245.643 | ------------------------------------------------------------------------------- NBONDS: found 15726 intra-atom interactions NBONDS: found 15765 intra-atom interactions NBONDS: found 15783 intra-atom interactions NBONDS: found 15803 intra-atom interactions NBONDS: found 15794 intra-atom interactions NBONDS: found 15724 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15795 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=39052.620 E(kin)=6141.208 temperature=3043.226 | | Etotal =32911.412 grad(E)=206.117 E(BOND)=3129.069 E(ANGL)=9906.303 | | E(DIHE)=0.000 E(IMPR)=1755.695 E(VDW )=142.765 E(CDIH)=1689.912 | | E(NOE )=16029.178 E(PLAN)=258.489 | ------------------------------------------------------------------------------- NBONDS: found 15908 intra-atom interactions NBONDS: found 15925 intra-atom interactions NBONDS: found 16030 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16223 intra-atom interactions NBONDS: found 16266 intra-atom interactions NBONDS: found 16423 intra-atom interactions NBONDS: found 16480 intra-atom interactions NBONDS: found 16560 intra-atom interactions NBONDS: found 16520 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=38918.812 E(kin)=6023.362 temperature=2984.829 | | Etotal =32895.450 grad(E)=192.516 E(BOND)=3293.303 E(ANGL)=9678.856 | | E(DIHE)=0.000 E(IMPR)=2091.951 E(VDW )=150.074 E(CDIH)=1676.934 | | E(NOE )=15786.173 E(PLAN)=218.159 | ------------------------------------------------------------------------------- NBONDS: found 16490 intra-atom interactions NBONDS: found 16493 intra-atom interactions NBONDS: found 16477 intra-atom interactions NBONDS: found 16502 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16498 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16511 intra-atom interactions NBONDS: found 16415 intra-atom interactions NBONDS: found 16412 intra-atom interactions NBONDS: found 16467 intra-atom interactions NBONDS: found 16534 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=39675.007 E(kin)=6418.405 temperature=3180.589 | | Etotal =33256.602 grad(E)=263.512 E(BOND)=3158.553 E(ANGL)=9802.327 | | E(DIHE)=0.000 E(IMPR)=2701.660 E(VDW )=152.713 E(CDIH)=1561.638 | | E(NOE )=15643.605 E(PLAN)=236.107 | ------------------------------------------------------------------------------- NBONDS: found 16616 intra-atom interactions NBONDS: found 16711 intra-atom interactions NBONDS: found 16798 intra-atom interactions NBONDS: found 16798 intra-atom interactions NBONDS: found 16827 intra-atom interactions NBONDS: found 16800 intra-atom interactions NBONDS: found 16763 intra-atom interactions NBONDS: found 16837 intra-atom interactions NBONDS: found 16824 intra-atom interactions NBONDS: found 16794 intra-atom interactions NBONDS: found 16781 intra-atom interactions NBONDS: found 16795 intra-atom interactions NBONDS: found 16836 intra-atom interactions NBONDS: found 16797 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=38305.327 E(kin)=6420.519 temperature=3181.637 | | Etotal =31884.808 grad(E)=227.487 E(BOND)=3181.987 E(ANGL)=8601.588 | | E(DIHE)=0.000 E(IMPR)=2651.381 E(VDW )=162.611 E(CDIH)=1628.429 | | E(NOE )=15378.372 E(PLAN)=280.438 | ------------------------------------------------------------------------------- NBONDS: found 16833 intra-atom interactions NBONDS: found 16803 intra-atom interactions NBONDS: found 16772 intra-atom interactions NBONDS: found 16782 intra-atom interactions NBONDS: found 16797 intra-atom interactions NBONDS: found 16850 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16812 intra-atom interactions NBONDS: found 16847 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=37872.299 E(kin)=6532.849 temperature=3237.301 | | Etotal =31339.450 grad(E)=180.339 E(BOND)=2684.057 E(ANGL)=8388.763 | | E(DIHE)=0.000 E(IMPR)=3132.255 E(VDW )=165.952 E(CDIH)=1502.842 | | E(NOE )=15194.135 E(PLAN)=271.446 | ------------------------------------------------------------------------------- NBONDS: found 16822 intra-atom interactions NBONDS: found 16912 intra-atom interactions NBONDS: found 16964 intra-atom interactions NBONDS: found 17008 intra-atom interactions NBONDS: found 17055 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 16:39:12 created by user: COOR>ATOM 1 P GUA 1 13.047 6.499 6.863 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.714 2.561 7.087 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 = 2.9225 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8601 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9516 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8785 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9669 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9569 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0639 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7698 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1373 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3017 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5957 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6685 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5066 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1062 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2302 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0482 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5332 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8502 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4635 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9239 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8232 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 15518 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15658 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15870 intra-atom interactions NBONDS: found 15931 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =107329.825 grad(E)=290.018 E(BOND)=12885.892 E(VDW )=11707.347 | | E(CDIH)=3919.059 E(NOE )=78179.302 E(PLAN)=638.226 | ------------------------------------------------------------------------------- NBONDS: found 15986 intra-atom interactions NBONDS: found 15956 intra-atom interactions NBONDS: found 15938 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =58829.286 grad(E)=167.144 E(BOND)=4714.129 E(VDW )=8147.086 | | E(CDIH)=2560.518 E(NOE )=43008.334 E(PLAN)=399.219 | ------------------------------------------------------------------------------- NBONDS: found 15892 intra-atom interactions NBONDS: found 15831 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =39596.117 grad(E)=118.713 E(BOND)=1940.740 E(VDW )=5806.092 | | E(CDIH)=1603.909 E(NOE )=29980.761 E(PLAN)=264.615 | ------------------------------------------------------------------------------- NBONDS: found 15692 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =30181.915 grad(E)=77.036 E(BOND)=1286.828 E(VDW )=4256.586 | | E(CDIH)=836.185 E(NOE )=23613.902 E(PLAN)=188.415 | ------------------------------------------------------------------------------- NBONDS: found 15628 intra-atom interactions NBONDS: found 15514 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25081.755 grad(E)=70.602 E(BOND)=1040.455 E(VDW )=3219.055 | | E(CDIH)=818.170 E(NOE )=19847.151 E(PLAN)=156.924 | ------------------------------------------------------------------------------- NBONDS: found 15338 intra-atom interactions NBONDS: found 15243 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =21714.231 grad(E)=77.662 E(BOND)=854.963 E(VDW )=2677.198 | | E(CDIH)=972.456 E(NOE )=17030.651 E(PLAN)=178.963 | ------------------------------------------------------------------------------- NBONDS: found 15120 intra-atom interactions NBONDS: found 15232 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =19499.178 grad(E)=53.720 E(BOND)=672.344 E(VDW )=2110.384 | | E(CDIH)=1083.277 E(NOE )=15457.335 E(PLAN)=175.838 | ------------------------------------------------------------------------------- NBONDS: found 15154 intra-atom interactions NBONDS: found 15073 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =17477.800 grad(E)=47.804 E(BOND)=501.993 E(VDW )=1797.383 | | E(CDIH)=932.656 E(NOE )=14087.287 E(PLAN)=158.482 | ------------------------------------------------------------------------------- NBONDS: found 15028 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =16042.403 grad(E)=38.809 E(BOND)=439.100 E(VDW )=1733.220 | | E(CDIH)=878.714 E(NOE )=12835.843 E(PLAN)=155.526 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =14883.760 grad(E)=30.286 E(BOND)=411.689 E(VDW )=1574.197 | | E(CDIH)=801.824 E(NOE )=11935.237 E(PLAN)=160.813 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =14766.611 grad(E)=22.211 E(BOND)=378.077 E(VDW )=1556.226 | | E(CDIH)=820.850 E(NOE )=11850.346 E(PLAN)=161.112 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.645 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.797 E(NOE )=11849.432 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14963.867 grad(E)=48.804 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=1019.021 E(NOE )=11849.429 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =14765.642 grad(E)=22.272 E(BOND)=378.251 E(VDW )=1556.050 | | E(CDIH)=820.796 E(NOE )=11849.430 E(PLAN)=161.116 | ------------------------------------------------------------------------------- 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 14951 intra-atom interactions NBONDS: found 14893 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =101265.394 grad(E)=336.927 E(BOND)=12791.883 E(ANGL)=66539.935 | | E(VDW )=3264.048 E(CDIH)=2084.117 E(NOE )=16258.959 E(PLAN)=326.453 | ------------------------------------------------------------------------------- NBONDS: found 14878 intra-atom interactions NBONDS: found 14811 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =67220.994 grad(E)=164.615 E(BOND)=5491.778 E(ANGL)=35125.103 | | E(VDW )=3510.376 E(CDIH)=2428.275 E(NOE )=20313.023 E(PLAN)=352.439 | ------------------------------------------------------------------------------- NBONDS: found 14695 intra-atom interactions NBONDS: found 14647 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =55702.684 grad(E)=120.526 E(BOND)=3059.443 E(ANGL)=24065.162 | | E(VDW )=3763.399 E(CDIH)=2726.765 E(NOE )=21749.772 E(PLAN)=338.142 | ------------------------------------------------------------------------------- NBONDS: found 14542 intra-atom interactions NBONDS: found 14513 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =46379.878 grad(E)=100.402 E(BOND)=2528.851 E(ANGL)=17278.941 | | E(VDW )=3193.449 E(CDIH)=2838.676 E(NOE )=20189.337 E(PLAN)=350.625 | ------------------------------------------------------------------------------- NBONDS: found 14432 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =42389.752 grad(E)=81.623 E(BOND)=2039.593 E(ANGL)=15196.073 | | E(VDW )=2878.812 E(CDIH)=2867.087 E(NOE )=19033.669 E(PLAN)=374.517 | ------------------------------------------------------------------------------- NBONDS: found 14359 intra-atom interactions NBONDS: found 14244 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =39482.162 grad(E)=71.749 E(BOND)=1646.947 E(ANGL)=13832.431 | | E(VDW )=2828.089 E(CDIH)=2857.310 E(NOE )=17921.554 E(PLAN)=395.830 | ------------------------------------------------------------------------------- NBONDS: found 14152 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37620.857 grad(E)=59.173 E(BOND)=1644.589 E(ANGL)=12887.318 | | E(VDW )=2778.677 E(CDIH)=2925.404 E(NOE )=16941.323 E(PLAN)=443.547 | ------------------------------------------------------------------------------- NBONDS: found 13966 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =35913.726 grad(E)=56.047 E(BOND)=1517.848 E(ANGL)=12052.139 | | E(VDW )=2778.763 E(CDIH)=2871.630 E(NOE )=16207.840 E(PLAN)=485.505 | ------------------------------------------------------------------------------- NBONDS: found 13794 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =34299.480 grad(E)=49.464 E(BOND)=1412.115 E(ANGL)=11382.067 | | E(VDW )=2572.182 E(CDIH)=2795.195 E(NOE )=15680.176 E(PLAN)=457.745 | ------------------------------------------------------------------------------- NBONDS: found 13710 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32686.126 grad(E)=47.771 E(BOND)=1267.168 E(ANGL)=10613.756 | | E(VDW )=2263.681 E(CDIH)=2681.404 E(NOE )=15431.112 E(PLAN)=429.003 | ------------------------------------------------------------------------------- NBONDS: found 13607 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =31525.024 grad(E)=46.802 E(BOND)=1217.366 E(ANGL)=10051.864 | | E(VDW )=2075.752 E(CDIH)=2624.346 E(NOE )=15159.381 E(PLAN)=396.316 | ------------------------------------------------------------------------------- NBONDS: found 13467 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30543.233 grad(E)=39.982 E(BOND)=1191.226 E(ANGL)=9710.625 | | E(VDW )=1886.344 E(CDIH)=2577.359 E(NOE )=14777.924 E(PLAN)=399.755 | ------------------------------------------------------------------------------- NBONDS: found 13307 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29521.671 grad(E)=43.253 E(BOND)=1266.214 E(ANGL)=9363.936 | | E(VDW )=1608.205 E(CDIH)=2519.102 E(NOE )=14358.949 E(PLAN)=405.264 | ------------------------------------------------------------------------------- NBONDS: found 13163 intra-atom interactions NBONDS: found 13011 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27335.949 grad(E)=62.860 E(BOND)=1402.385 E(ANGL)=8046.300 | | E(VDW )=1479.364 E(CDIH)=2465.515 E(NOE )=13541.701 E(PLAN)=400.684 | ------------------------------------------------------------------------------- NBONDS: found 12946 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =25726.199 grad(E)=53.570 E(BOND)=1219.123 E(ANGL)=7754.719 | | E(VDW )=1392.461 E(CDIH)=2364.529 E(NOE )=12620.931 E(PLAN)=374.435 | ------------------------------------------------------------------------------- NBONDS: found 12883 intra-atom interactions NBONDS: found 12825 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =24086.535 grad(E)=49.173 E(BOND)=1209.389 E(ANGL)=7245.409 | | E(VDW )=1316.515 E(CDIH)=2223.678 E(NOE )=11734.743 E(PLAN)=356.802 | ------------------------------------------------------------------------------- NBONDS: found 12731 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =22674.532 grad(E)=38.600 E(BOND)=1115.803 E(ANGL)=6802.878 | | E(VDW )=1142.464 E(CDIH)=2109.484 E(NOE )=11149.408 E(PLAN)=354.495 | ------------------------------------------------------------------------------- NBONDS: found 12655 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =21566.302 grad(E)=41.833 E(BOND)=1044.040 E(ANGL)=6751.384 | | E(VDW )=1037.780 E(CDIH)=1977.946 E(NOE )=10402.887 E(PLAN)=352.265 | ------------------------------------------------------------------------------- NBONDS: found 12543 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =20560.501 grad(E)=41.510 E(BOND)=984.780 E(ANGL)=6573.252 | | E(VDW )=955.236 E(CDIH)=1902.354 E(NOE )=9800.162 E(PLAN)=344.718 | ------------------------------------------------------------------------------- NBONDS: found 12430 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =19744.803 grad(E)=29.824 E(BOND)=949.644 E(ANGL)=6326.607 | | E(VDW )=947.796 E(CDIH)=1850.543 E(NOE )=9336.546 E(PLAN)=333.667 | ------------------------------------------------------------------------------- NBONDS: found 12347 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =19070.586 grad(E)=31.795 E(BOND)=884.482 E(ANGL)=6083.340 | | E(VDW )=904.966 E(CDIH)=1820.735 E(NOE )=9059.794 E(PLAN)=317.269 | ------------------------------------------------------------------------------- NBONDS: found 12275 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =18349.253 grad(E)=35.617 E(BOND)=839.241 E(ANGL)=5772.303 | | E(VDW )=856.636 E(CDIH)=1820.981 E(NOE )=8751.902 E(PLAN)=308.191 | ------------------------------------------------------------------------------- NBONDS: found 12240 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =17852.562 grad(E)=29.085 E(BOND)=793.387 E(ANGL)=5588.689 | | E(VDW )=809.021 E(CDIH)=1817.310 E(NOE )=8541.983 E(PLAN)=302.171 | ------------------------------------------------------------------------------- NBONDS: found 12164 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =17373.907 grad(E)=31.592 E(BOND)=778.711 E(ANGL)=5387.751 | | E(VDW )=744.182 E(CDIH)=1800.648 E(NOE )=8366.779 E(PLAN)=295.837 | ------------------------------------------------------------------------------- NBONDS: found 12081 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =16946.340 grad(E)=30.528 E(BOND)=699.251 E(ANGL)=5258.865 | | E(VDW )=689.601 E(CDIH)=1786.262 E(NOE )=8211.585 E(PLAN)=300.777 | ------------------------------------------------------------------------------- NBONDS: found 12011 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =16665.850 grad(E)=20.603 E(BOND)=690.499 E(ANGL)=5091.491 | | E(VDW )=679.363 E(CDIH)=1782.661 E(NOE )=8126.571 E(PLAN)=295.266 | ------------------------------------------------------------------------------- NBONDS: found 11959 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =16263.610 grad(E)=21.479 E(BOND)=683.069 E(ANGL)=4927.150 | | E(VDW )=632.517 E(CDIH)=1767.578 E(NOE )=7968.645 E(PLAN)=284.651 | ------------------------------------------------------------------------------- NBONDS: found 11924 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =16020.393 grad(E)=18.034 E(BOND)=671.385 E(ANGL)=4781.297 | | E(VDW )=606.558 E(CDIH)=1761.592 E(NOE )=7922.479 E(PLAN)=277.082 | ------------------------------------------------------------------------------- NBONDS: found 11868 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =15750.116 grad(E)=19.591 E(BOND)=670.712 E(ANGL)=4631.170 | | E(VDW )=592.217 E(CDIH)=1758.049 E(NOE )=7829.516 E(PLAN)=268.452 | ------------------------------------------------------------------------------- NBONDS: found 11815 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =15565.004 grad(E)=15.727 E(BOND)=643.271 E(ANGL)=4568.689 | | E(VDW )=576.356 E(CDIH)=1750.815 E(NOE )=7766.043 E(PLAN)=259.831 | ------------------------------------------------------------------------------- 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= 115030559. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.13041 0.18196 -0.09905 ang. mom. [amu A/ps] : 37982.28714-171769.74316 149696.79162 kin. ener. [Kcal/mol] : 4.84824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11812 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22241.766 E(kin)=5969.028 temperature=2957.904 | | Etotal =16272.738 grad(E)=70.431 E(BOND)=64.327 E(ANGL)=456.869 | | E(DIHE)=0.000 E(IMPR)=5398.497 E(VDW )=576.356 E(CDIH)=1750.815 | | E(NOE )=7766.043 E(PLAN)=259.831 | ------------------------------------------------------------------------------- NBONDS: found 11826 intra-atom interactions NBONDS: found 11859 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11837 intra-atom interactions NBONDS: found 11818 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11622 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11511 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20822.319 E(kin)=6222.858 temperature=3083.688 | | Etotal =14599.461 grad(E)=67.047 E(BOND)=2449.969 E(ANGL)=4058.527 | | E(DIHE)=0.000 E(IMPR)=2294.156 E(VDW )=233.488 E(CDIH)=706.990 | | E(NOE )=4699.012 E(PLAN)=157.320 | ------------------------------------------------------------------------------- NBONDS: found 11532 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11506 intra-atom interactions NBONDS: found 11477 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11401 intra-atom interactions NBONDS: found 11411 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11352 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19375.502 E(kin)=6287.934 temperature=3115.935 | | Etotal =13087.568 grad(E)=65.548 E(BOND)=2300.435 E(ANGL)=3632.120 | | E(DIHE)=0.000 E(IMPR)=1858.341 E(VDW )=229.581 E(CDIH)=542.860 | | E(NOE )=4428.985 E(PLAN)=95.247 | ------------------------------------------------------------------------------- NBONDS: found 11314 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11174 intra-atom interactions NBONDS: found 11168 intra-atom interactions NBONDS: found 11138 intra-atom interactions NBONDS: found 11049 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18303.724 E(kin)=6158.251 temperature=3051.672 | | Etotal =12145.473 grad(E)=64.066 E(BOND)=2307.552 E(ANGL)=3326.985 | | E(DIHE)=0.000 E(IMPR)=1586.492 E(VDW )=152.332 E(CDIH)=500.355 | | E(NOE )=4086.000 E(PLAN)=185.757 | ------------------------------------------------------------------------------- NBONDS: found 11006 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10886 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10840 intra-atom interactions NBONDS: found 10773 intra-atom interactions NBONDS: found 10742 intra-atom interactions NBONDS: found 10714 intra-atom interactions NBONDS: found 10698 intra-atom interactions NBONDS: found 10635 intra-atom interactions NBONDS: found 10579 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17775.103 E(kin)=6280.173 temperature=3112.089 | | Etotal =11494.930 grad(E)=62.166 E(BOND)=1922.954 E(ANGL)=3353.556 | | E(DIHE)=0.000 E(IMPR)=1638.010 E(VDW )=185.315 E(CDIH)=504.747 | | E(NOE )=3709.500 E(PLAN)=180.848 | ------------------------------------------------------------------------------- NBONDS: found 10550 intra-atom interactions NBONDS: found 10457 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10277 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10063 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16624.562 E(kin)=6447.676 temperature=3195.094 | | Etotal =10176.886 grad(E)=61.089 E(BOND)=2042.950 E(ANGL)=2959.818 | | E(DIHE)=0.000 E(IMPR)=1384.016 E(VDW )=129.508 E(CDIH)=492.341 | | E(NOE )=2980.755 E(PLAN)=187.498 | ------------------------------------------------------------------------------- NBONDS: found 10088 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9928 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15313.716 E(kin)=6234.332 temperature=3089.373 | | Etotal =9079.384 grad(E)=58.198 E(BOND)=1580.993 E(ANGL)=2823.502 | | E(DIHE)=0.000 E(IMPR)=1239.945 E(VDW )=136.886 E(CDIH)=476.316 | | E(NOE )=2695.687 E(PLAN)=126.055 | ------------------------------------------------------------------------------- NBONDS: found 9935 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9995 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 9981 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15647.974 E(kin)=6172.140 temperature=3058.554 | | Etotal =9475.835 grad(E)=63.209 E(BOND)=1907.000 E(ANGL)=2910.032 | | E(DIHE)=0.000 E(IMPR)=1147.805 E(VDW )=113.502 E(CDIH)=493.190 | | E(NOE )=2830.113 E(PLAN)=74.194 | ------------------------------------------------------------------------------- NBONDS: found 10026 intra-atom interactions NBONDS: found 10024 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10072 intra-atom interactions NBONDS: found 10058 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10042 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20978.976 E(kin)=6254.737 temperature=3099.485 | | Etotal =14724.238 grad(E)=106.042 E(BOND)=3241.862 E(ANGL)=5447.522 | | E(DIHE)=0.000 E(IMPR)=2485.693 E(VDW )=103.113 E(CDIH)=527.113 | | E(NOE )=2814.299 E(PLAN)=104.637 | ------------------------------------------------------------------------------- NBONDS: found 10000 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 10050 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10141 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17425.974 E(kin)=6354.579 temperature=3148.961 | | Etotal =11071.395 grad(E)=88.437 E(BOND)=2152.282 E(ANGL)=3583.562 | | E(DIHE)=0.000 E(IMPR)=1602.461 E(VDW )=161.745 E(CDIH)=693.407 | | E(NOE )=2801.826 E(PLAN)=76.110 | ------------------------------------------------------------------------------- NBONDS: found 10109 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10054 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16716.233 E(kin)=6062.359 temperature=3004.153 | | Etotal =10653.874 grad(E)=84.230 E(BOND)=1834.832 E(ANGL)=3682.220 | | E(DIHE)=0.000 E(IMPR)=1543.891 E(VDW )=110.383 E(CDIH)=751.035 | | E(NOE )=2644.236 E(PLAN)=87.277 | ------------------------------------------------------------------------------- NBONDS: found 10045 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10202 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16810.281 E(kin)=6003.680 temperature=2975.076 | | Etotal =10806.601 grad(E)=87.104 E(BOND)=1944.854 E(ANGL)=3637.220 | | E(DIHE)=0.000 E(IMPR)=1334.640 E(VDW )=146.587 E(CDIH)=734.880 | | E(NOE )=2924.183 E(PLAN)=84.237 | ------------------------------------------------------------------------------- NBONDS: found 10198 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10280 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16871.641 E(kin)=6089.896 temperature=3017.799 | | Etotal =10781.745 grad(E)=86.287 E(BOND)=1976.221 E(ANGL)=3832.734 | | E(DIHE)=0.000 E(IMPR)=1252.667 E(VDW )=187.178 E(CDIH)=711.224 | | E(NOE )=2735.491 E(PLAN)=86.230 | ------------------------------------------------------------------------------- NBONDS: found 10303 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10293 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16860.383 E(kin)=6215.873 temperature=3080.226 | | Etotal =10644.510 grad(E)=83.820 E(BOND)=1925.604 E(ANGL)=3538.768 | | E(DIHE)=0.000 E(IMPR)=1380.173 E(VDW )=185.678 E(CDIH)=694.848 | | E(NOE )=2827.845 E(PLAN)=91.594 | ------------------------------------------------------------------------------- NBONDS: found 10262 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10298 intra-atom interactions NBONDS: found 10319 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16946.755 E(kin)=6085.481 temperature=3015.611 | | Etotal =10861.274 grad(E)=87.042 E(BOND)=1928.678 E(ANGL)=3693.773 | | E(DIHE)=0.000 E(IMPR)=1624.382 E(VDW )=153.773 E(CDIH)=572.170 | | E(NOE )=2828.118 E(PLAN)=60.381 | ------------------------------------------------------------------------------- NBONDS: found 10338 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10333 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10331 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16770.019 E(kin)=6112.203 temperature=3028.853 | | Etotal =10657.816 grad(E)=85.495 E(BOND)=1939.710 E(ANGL)=3606.307 | | E(DIHE)=0.000 E(IMPR)=1452.389 E(VDW )=136.929 E(CDIH)=591.237 | | E(NOE )=2846.908 E(PLAN)=84.337 | ------------------------------------------------------------------------------- NBONDS: found 10313 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10316 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10295 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18482.261 E(kin)=6244.712 temperature=3094.517 | | Etotal =12237.549 grad(E)=99.521 E(BOND)=1928.541 E(ANGL)=3506.972 | | E(DIHE)=0.000 E(IMPR)=3152.915 E(VDW )=278.168 E(CDIH)=558.688 | | E(NOE )=2730.988 E(PLAN)=81.278 | ------------------------------------------------------------------------------- NBONDS: found 10284 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10344 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10505 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16712.345 E(kin)=6655.069 temperature=3297.866 | | Etotal =10057.276 grad(E)=86.798 E(BOND)=1838.907 E(ANGL)=3216.086 | | E(DIHE)=0.000 E(IMPR)=1092.465 E(VDW )=296.668 E(CDIH)=365.393 | | E(NOE )=3151.262 E(PLAN)=96.495 | ------------------------------------------------------------------------------- NBONDS: found 10519 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10425 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10366 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15391.050 E(kin)=6145.387 temperature=3045.297 | | Etotal =9245.663 grad(E)=88.226 E(BOND)=1901.692 E(ANGL)=2783.068 | | E(DIHE)=0.000 E(IMPR)=887.340 E(VDW )=287.601 E(CDIH)=319.830 | | E(NOE )=2981.541 E(PLAN)=84.591 | ------------------------------------------------------------------------------- NBONDS: found 10359 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10301 intra-atom interactions NBONDS: found 10395 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15086.855 E(kin)=6191.667 temperature=3068.231 | | Etotal =8895.189 grad(E)=85.906 E(BOND)=1703.624 E(ANGL)=2552.953 | | E(DIHE)=0.000 E(IMPR)=969.186 E(VDW )=287.509 E(CDIH)=353.667 | | E(NOE )=2955.800 E(PLAN)=72.450 | ------------------------------------------------------------------------------- NBONDS: found 10488 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10671 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15280.695 E(kin)=6099.134 temperature=3022.377 | | Etotal =9181.561 grad(E)=87.888 E(BOND)=1857.019 E(ANGL)=2484.007 | | E(DIHE)=0.000 E(IMPR)=1012.119 E(VDW )=306.371 E(CDIH)=342.969 | | E(NOE )=3103.672 E(PLAN)=75.404 | ------------------------------------------------------------------------------- NBONDS: found 10689 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10802 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15432.734 E(kin)=6003.014 temperature=2974.745 | | Etotal =9429.720 grad(E)=88.796 E(BOND)=1849.284 E(ANGL)=2768.946 | | E(DIHE)=0.000 E(IMPR)=998.696 E(VDW )=316.036 E(CDIH)=285.015 | | E(NOE )=3143.141 E(PLAN)=68.601 | ------------------------------------------------------------------------------- NBONDS: found 10749 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10652 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10635 intra-atom interactions NBONDS: found 10654 intra-atom interactions NBONDS: found 10723 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15167.650 E(kin)=6121.191 temperature=3033.307 | | Etotal =9046.459 grad(E)=87.971 E(BOND)=1813.488 E(ANGL)=2531.783 | | E(DIHE)=0.000 E(IMPR)=959.633 E(VDW )=306.326 E(CDIH)=283.989 | | E(NOE )=3090.546 E(PLAN)=60.694 | ------------------------------------------------------------------------------- NBONDS: found 10750 intra-atom interactions NBONDS: found 10742 intra-atom interactions NBONDS: found 10748 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10796 intra-atom interactions NBONDS: found 10739 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15176.776 E(kin)=5826.155 temperature=2887.105 | | Etotal =9350.621 grad(E)=89.729 E(BOND)=1945.029 E(ANGL)=2815.336 | | E(DIHE)=0.000 E(IMPR)=1076.765 E(VDW )=308.362 E(CDIH)=336.833 | | E(NOE )=2787.369 E(PLAN)=80.928 | ------------------------------------------------------------------------------- NBONDS: found 10695 intra-atom interactions NBONDS: found 10761 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10803 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9529 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20460.386 E(kin)=6068.749 temperature=3007.320 | | Etotal =14391.638 grad(E)=170.126 E(BOND)=3886.816 E(ANGL)=5271.654 | | E(DIHE)=0.000 E(IMPR)=1963.824 E(VDW )=42.669 E(CDIH)=362.422 | | E(NOE )=2807.069 E(PLAN)=57.183 | ------------------------------------------------------------------------------- NBONDS: found 9581 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9567 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9618 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16428.605 E(kin)=6420.097 temperature=3181.428 | | Etotal =10008.508 grad(E)=127.600 E(BOND)=2061.617 E(ANGL)=2993.403 | | E(DIHE)=0.000 E(IMPR)=1182.076 E(VDW )=46.726 E(CDIH)=297.424 | | E(NOE )=3336.590 E(PLAN)=90.673 | ------------------------------------------------------------------------------- NBONDS: found 9608 intra-atom interactions NBONDS: found 9553 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9591 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9532 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16072.946 E(kin)=6129.707 temperature=3037.527 | | Etotal =9943.239 grad(E)=127.646 E(BOND)=2060.303 E(ANGL)=2688.985 | | E(DIHE)=0.000 E(IMPR)=1271.274 E(VDW )=47.437 E(CDIH)=294.214 | | E(NOE )=3498.275 E(PLAN)=82.751 | ------------------------------------------------------------------------------- NBONDS: found 9526 intra-atom interactions NBONDS: found 9525 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9455 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15862.151 E(kin)=6090.986 temperature=3018.339 | | Etotal =9771.165 grad(E)=123.640 E(BOND)=2055.458 E(ANGL)=2781.735 | | E(DIHE)=0.000 E(IMPR)=1109.736 E(VDW )=45.627 E(CDIH)=300.148 | | E(NOE )=3407.443 E(PLAN)=71.020 | ------------------------------------------------------------------------------- NBONDS: found 9457 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9384 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9439 intra-atom interactions NBONDS: found 9405 intra-atom interactions NBONDS: found 9321 intra-atom interactions NBONDS: found 9334 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15848.544 E(kin)=5981.990 temperature=2964.327 | | Etotal =9866.554 grad(E)=127.547 E(BOND)=2055.499 E(ANGL)=3068.168 | | E(DIHE)=0.000 E(IMPR)=1108.229 E(VDW )=44.519 E(CDIH)=344.389 | | E(NOE )=3157.716 E(PLAN)=88.035 | ------------------------------------------------------------------------------- NBONDS: found 9324 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9304 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9436 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15843.165 E(kin)=6259.591 temperature=3101.890 | | Etotal =9583.573 grad(E)=124.087 E(BOND)=2056.489 E(ANGL)=2843.462 | | E(DIHE)=0.000 E(IMPR)=1098.021 E(VDW )=43.317 E(CDIH)=292.075 | | E(NOE )=3206.369 E(PLAN)=43.840 | ------------------------------------------------------------------------------- NBONDS: found 9443 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9369 intra-atom interactions NBONDS: found 9364 intra-atom interactions NBONDS: found 9315 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16013.751 E(kin)=6138.422 temperature=3041.846 | | Etotal =9875.329 grad(E)=125.338 E(BOND)=2053.108 E(ANGL)=3118.223 | | E(DIHE)=0.000 E(IMPR)=1121.985 E(VDW )=41.016 E(CDIH)=269.862 | | E(NOE )=3168.883 E(PLAN)=102.253 | ------------------------------------------------------------------------------- NBONDS: found 9312 intra-atom interactions NBONDS: found 9284 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 8967 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15941.310 E(kin)=5919.211 temperature=2933.218 | | Etotal =10022.099 grad(E)=127.568 E(BOND)=1962.286 E(ANGL)=3069.671 | | E(DIHE)=0.000 E(IMPR)=1082.076 E(VDW )=38.232 E(CDIH)=303.162 | | E(NOE )=3490.744 E(PLAN)=75.928 | ------------------------------------------------------------------------------- NBONDS: found 8916 intra-atom interactions NBONDS: found 8862 intra-atom interactions NBONDS: found 8852 intra-atom interactions NBONDS: found 8777 intra-atom interactions NBONDS: found 8724 intra-atom interactions NBONDS: found 8670 intra-atom interactions NBONDS: found 8676 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15912.865 E(kin)=6013.438 temperature=2979.911 | | Etotal =9899.427 grad(E)=130.647 E(BOND)=2011.015 E(ANGL)=2999.658 | | E(DIHE)=0.000 E(IMPR)=1205.628 E(VDW )=31.249 E(CDIH)=255.430 | | E(NOE )=3325.330 E(PLAN)=71.117 | ------------------------------------------------------------------------------- NBONDS: found 8639 intra-atom interactions NBONDS: found 8649 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8705 intra-atom interactions NBONDS: found 8667 intra-atom interactions NBONDS: found 8657 intra-atom interactions NBONDS: found 8665 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15930.252 E(kin)=6010.280 temperature=2978.346 | | Etotal =9919.972 grad(E)=129.074 E(BOND)=2254.788 E(ANGL)=2794.607 | | E(DIHE)=0.000 E(IMPR)=1051.311 E(VDW )=30.458 E(CDIH)=225.770 | | E(NOE )=3460.542 E(PLAN)=102.495 | ------------------------------------------------------------------------------- NBONDS: found 8692 intra-atom interactions NBONDS: found 8667 intra-atom interactions NBONDS: found 8717 intra-atom interactions NBONDS: found 8746 intra-atom interactions NBONDS: found 8697 intra-atom interactions NBONDS: found 8704 intra-atom interactions NBONDS: found 8732 intra-atom interactions NBONDS: found 8778 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15876.687 E(kin)=6002.212 temperature=2974.348 | | Etotal =9874.475 grad(E)=131.855 E(BOND)=2064.017 E(ANGL)=3020.264 | | E(DIHE)=0.000 E(IMPR)=873.365 E(VDW )=28.837 E(CDIH)=230.326 | | E(NOE )=3604.304 E(PLAN)=53.362 | ------------------------------------------------------------------------------- NBONDS: found 8748 intra-atom interactions NBONDS: found 8767 intra-atom interactions NBONDS: found 8734 intra-atom interactions NBONDS: found 8754 intra-atom interactions NBONDS: found 8708 intra-atom interactions NBONDS: found 8691 intra-atom interactions NBONDS: found 8708 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=16106.815 E(kin)=5890.973 temperature=2919.225 | | Etotal =10215.841 grad(E)=139.726 E(BOND)=2231.669 E(ANGL)=3034.260 | | E(DIHE)=0.000 E(IMPR)=958.686 E(VDW )=32.598 E(CDIH)=208.162 | | E(NOE )=3698.235 E(PLAN)=52.231 | ------------------------------------------------------------------------------- NBONDS: found 8729 intra-atom interactions NBONDS: found 8710 intra-atom interactions NBONDS: found 8722 intra-atom interactions NBONDS: found 8731 intra-atom interactions NBONDS: found 8718 intra-atom interactions NBONDS: found 8679 intra-atom interactions NBONDS: found 8660 intra-atom interactions NBONDS: found 8674 intra-atom interactions NBONDS: found 8630 intra-atom interactions NBONDS: found 8613 intra-atom interactions NBONDS: found 8556 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14205.014 E(kin)=7340.524 temperature=3637.538 | | Etotal =6864.490 grad(E)=122.778 E(BOND)=1720.750 E(ANGL)=2500.297 | | E(DIHE)=0.000 E(IMPR)=711.389 E(VDW )=32.624 E(CDIH)=187.670 | | E(NOE )=1632.620 E(PLAN)=79.140 | ------------------------------------------------------------------------------- NBONDS: found 8541 intra-atom interactions NBONDS: found 8514 intra-atom interactions NBONDS: found 8503 intra-atom interactions NBONDS: found 8469 intra-atom interactions NBONDS: found 8425 intra-atom interactions NBONDS: found 8399 intra-atom interactions NBONDS: found 8399 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8370 intra-atom interactions NBONDS: found 8374 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8356 intra-atom interactions NBONDS: found 8397 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=12082.384 E(kin)=6037.568 temperature=2991.868 | | Etotal =6044.816 grad(E)=115.787 E(BOND)=1545.037 E(ANGL)=2540.511 | | E(DIHE)=0.000 E(IMPR)=625.242 E(VDW )=35.100 E(CDIH)=140.169 | | E(NOE )=1120.893 E(PLAN)=37.864 | ------------------------------------------------------------------------------- NBONDS: found 8435 intra-atom interactions NBONDS: found 8417 intra-atom interactions NBONDS: found 8395 intra-atom interactions NBONDS: found 8344 intra-atom interactions NBONDS: found 8335 intra-atom interactions NBONDS: found 8344 intra-atom interactions NBONDS: found 8335 intra-atom interactions NBONDS: found 8402 intra-atom interactions NBONDS: found 8511 intra-atom interactions NBONDS: found 8571 intra-atom interactions NBONDS: found 8655 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11788.680 E(kin)=6132.273 temperature=3038.799 | | Etotal =5656.406 grad(E)=117.415 E(BOND)=1452.971 E(ANGL)=2373.150 | | E(DIHE)=0.000 E(IMPR)=618.203 E(VDW )=38.340 E(CDIH)=157.940 | | E(NOE )=933.780 E(PLAN)=82.021 | ------------------------------------------------------------------------------- NBONDS: found 8729 intra-atom interactions NBONDS: found 8771 intra-atom interactions NBONDS: found 8817 intra-atom interactions NBONDS: found 8872 intra-atom interactions NBONDS: found 8910 intra-atom interactions NBONDS: found 8970 intra-atom interactions NBONDS: found 9037 intra-atom interactions NBONDS: found 9079 intra-atom interactions NBONDS: found 9097 intra-atom interactions NBONDS: found 9109 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11923.444 E(kin)=5916.322 temperature=2931.786 | | Etotal =6007.122 grad(E)=119.076 E(BOND)=1757.992 E(ANGL)=2271.128 | | E(DIHE)=0.000 E(IMPR)=681.257 E(VDW )=40.853 E(CDIH)=164.577 | | E(NOE )=1049.581 E(PLAN)=41.734 | ------------------------------------------------------------------------------- NBONDS: found 9109 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9030 intra-atom interactions NBONDS: found 9044 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9014 intra-atom interactions NBONDS: found 8957 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11832.825 E(kin)=6202.643 temperature=3073.670 | | Etotal =5630.182 grad(E)=117.592 E(BOND)=1659.626 E(ANGL)=2200.146 | | E(DIHE)=0.000 E(IMPR)=606.336 E(VDW )=41.837 E(CDIH)=188.212 | | E(NOE )=878.981 E(PLAN)=55.044 | ------------------------------------------------------------------------------- NBONDS: found 8937 intra-atom interactions NBONDS: found 8933 intra-atom interactions NBONDS: found 8901 intra-atom interactions NBONDS: found 8932 intra-atom interactions NBONDS: found 8918 intra-atom interactions NBONDS: found 8921 intra-atom interactions NBONDS: found 8935 intra-atom interactions NBONDS: found 8907 intra-atom interactions NBONDS: found 8931 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11834.830 E(kin)=6062.940 temperature=3004.441 | | Etotal =5771.890 grad(E)=119.483 E(BOND)=1887.392 E(ANGL)=2192.672 | | E(DIHE)=0.000 E(IMPR)=574.022 E(VDW )=40.440 E(CDIH)=191.837 | | E(NOE )=843.377 E(PLAN)=42.151 | ------------------------------------------------------------------------------- NBONDS: found 8942 intra-atom interactions NBONDS: found 8928 intra-atom interactions NBONDS: found 8932 intra-atom interactions NBONDS: found 8948 intra-atom interactions NBONDS: found 8960 intra-atom interactions NBONDS: found 9035 intra-atom interactions NBONDS: found 9164 intra-atom interactions NBONDS: found 9231 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11937.112 E(kin)=6026.694 temperature=2986.480 | | Etotal =5910.418 grad(E)=118.882 E(BOND)=1701.702 E(ANGL)=2362.753 | | E(DIHE)=0.000 E(IMPR)=630.514 E(VDW )=35.629 E(CDIH)=229.191 | | E(NOE )=894.424 E(PLAN)=56.206 | ------------------------------------------------------------------------------- NBONDS: found 9200 intra-atom interactions NBONDS: found 9213 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9194 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9068 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12029.600 E(kin)=6181.965 temperature=3063.423 | | Etotal =5847.636 grad(E)=117.038 E(BOND)=1818.107 E(ANGL)=2077.173 | | E(DIHE)=0.000 E(IMPR)=664.132 E(VDW )=34.745 E(CDIH)=231.815 | | E(NOE )=961.060 E(PLAN)=60.603 | ------------------------------------------------------------------------------- NBONDS: found 9047 intra-atom interactions NBONDS: found 9037 intra-atom interactions NBONDS: found 9053 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9100 intra-atom interactions NBONDS: found 9048 intra-atom interactions NBONDS: found 9068 intra-atom interactions NBONDS: found 9038 intra-atom interactions NBONDS: found 9041 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11794.458 E(kin)=5945.771 temperature=2946.379 | | Etotal =5848.688 grad(E)=119.328 E(BOND)=1834.053 E(ANGL)=2141.902 | | E(DIHE)=0.000 E(IMPR)=699.558 E(VDW )=36.614 E(CDIH)=174.781 | | E(NOE )=929.474 E(PLAN)=32.307 | ------------------------------------------------------------------------------- NBONDS: found 9041 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9117 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9086 intra-atom interactions NBONDS: found 9100 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11733.801 E(kin)=6163.161 temperature=3054.105 | | Etotal =5570.640 grad(E)=118.079 E(BOND)=1763.698 E(ANGL)=2235.375 | | E(DIHE)=0.000 E(IMPR)=603.295 E(VDW )=38.522 E(CDIH)=175.540 | | E(NOE )=704.038 E(PLAN)=50.172 | ------------------------------------------------------------------------------- NBONDS: found 9074 intra-atom interactions NBONDS: found 9066 intra-atom interactions NBONDS: found 9028 intra-atom interactions NBONDS: found 9052 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 8963 intra-atom interactions NBONDS: found 8971 intra-atom interactions NBONDS: found 9042 intra-atom interactions NBONDS: found 9056 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11902.780 E(kin)=6055.604 temperature=3000.806 | | Etotal =5847.176 grad(E)=121.191 E(BOND)=1812.575 E(ANGL)=2259.902 | | E(DIHE)=0.000 E(IMPR)=698.509 E(VDW )=40.447 E(CDIH)=172.521 | | E(NOE )=824.897 E(PLAN)=38.324 | ------------------------------------------------------------------------------- NBONDS: found 9135 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9143 intra-atom interactions NBONDS: found 9141 intra-atom interactions NBONDS: found 9161 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11734.530 E(kin)=6076.262 temperature=3011.043 | | Etotal =5658.268 grad(E)=121.033 E(BOND)=1776.089 E(ANGL)=2253.950 | | E(DIHE)=0.000 E(IMPR)=632.005 E(VDW )=39.322 E(CDIH)=189.144 | | E(NOE )=715.780 E(PLAN)=51.978 | ------------------------------------------------------------------------------- NBONDS: found 9154 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9219 intra-atom interactions NBONDS: found 9187 intra-atom interactions NBONDS: found 9136 intra-atom interactions NBONDS: found 9171 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11821.117 E(kin)=6002.833 temperature=2974.656 | | Etotal =5818.284 grad(E)=122.251 E(BOND)=1731.857 E(ANGL)=2357.617 | | E(DIHE)=0.000 E(IMPR)=707.641 E(VDW )=37.925 E(CDIH)=187.262 | | E(NOE )=748.249 E(PLAN)=47.732 | ------------------------------------------------------------------------------- NBONDS: found 9182 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9152 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9034 intra-atom interactions NBONDS: found 9050 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11780.991 E(kin)=5986.128 temperature=2966.378 | | Etotal =5794.864 grad(E)=121.012 E(BOND)=1836.508 E(ANGL)=2326.925 | | E(DIHE)=0.000 E(IMPR)=667.796 E(VDW )=41.040 E(CDIH)=163.015 | | E(NOE )=698.403 E(PLAN)=61.176 | ------------------------------------------------------------------------------- NBONDS: found 9068 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9204 intra-atom interactions NBONDS: found 9202 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9155 intra-atom interactions NBONDS: found 9043 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11765.648 E(kin)=5863.593 temperature=2905.656 | | Etotal =5902.055 grad(E)=124.677 E(BOND)=1830.396 E(ANGL)=2401.439 | | E(DIHE)=0.000 E(IMPR)=686.931 E(VDW )=40.122 E(CDIH)=193.619 | | E(NOE )=707.970 E(PLAN)=41.579 | ------------------------------------------------------------------------------- NBONDS: found 9059 intra-atom interactions NBONDS: found 9073 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9125 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9071 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11726.915 E(kin)=6136.190 temperature=3040.740 | | Etotal =5590.726 grad(E)=124.781 E(BOND)=1730.970 E(ANGL)=2260.235 | | E(DIHE)=0.000 E(IMPR)=731.388 E(VDW )=41.160 E(CDIH)=120.820 | | E(NOE )=664.301 E(PLAN)=41.852 | ------------------------------------------------------------------------------- NBONDS: found 9034 intra-atom interactions NBONDS: found 9033 intra-atom interactions NBONDS: found 8996 intra-atom interactions NBONDS: found 9015 intra-atom interactions NBONDS: found 9083 intra-atom interactions NBONDS: found 9134 intra-atom interactions NBONDS: found 9140 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11911.810 E(kin)=6069.197 temperature=3007.542 | | Etotal =5842.613 grad(E)=127.140 E(BOND)=1741.876 E(ANGL)=2366.758 | | E(DIHE)=0.000 E(IMPR)=740.738 E(VDW )=42.715 E(CDIH)=143.586 | | E(NOE )=770.513 E(PLAN)=36.427 | ------------------------------------------------------------------------------- NBONDS: found 9131 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9304 intra-atom interactions NBONDS: found 9327 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9452 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11834.693 E(kin)=5960.929 temperature=2953.890 | | Etotal =5873.764 grad(E)=126.773 E(BOND)=1919.828 E(ANGL)=2351.522 | | E(DIHE)=0.000 E(IMPR)=627.235 E(VDW )=43.403 E(CDIH)=152.754 | | E(NOE )=750.511 E(PLAN)=28.513 | ------------------------------------------------------------------------------- NBONDS: found 9425 intra-atom interactions NBONDS: found 9439 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9508 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9443 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11908.174 E(kin)=6246.712 temperature=3095.508 | | Etotal =5661.462 grad(E)=124.218 E(BOND)=1784.469 E(ANGL)=2189.914 | | E(DIHE)=0.000 E(IMPR)=705.089 E(VDW )=44.196 E(CDIH)=182.979 | | E(NOE )=729.475 E(PLAN)=25.341 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9459 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18927.381 E(kin)=6246.712 temperature=3095.508 | | Etotal =12680.669 grad(E)=305.157 E(BOND)=4461.172 E(ANGL)=5474.784 | | E(DIHE)=0.000 E(IMPR)=1762.721 E(VDW )=44.196 E(CDIH)=182.979 | | E(NOE )=729.475 E(PLAN)=25.341 | ------------------------------------------------------------------------------- NBONDS: found 9527 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9505 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13125.953 E(kin)=6474.528 temperature=3208.401 | | Etotal =6651.425 grad(E)=213.306 E(BOND)=2318.119 E(ANGL)=2774.251 | | E(DIHE)=0.000 E(IMPR)=731.782 E(VDW )=45.641 E(CDIH)=199.385 | | E(NOE )=548.413 E(PLAN)=33.835 | ------------------------------------------------------------------------------- NBONDS: found 9527 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9568 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12437.988 E(kin)=5897.553 temperature=2922.485 | | Etotal =6540.435 grad(E)=217.788 E(BOND)=2328.325 E(ANGL)=2676.656 | | E(DIHE)=0.000 E(IMPR)=819.023 E(VDW )=43.940 E(CDIH)=222.304 | | E(NOE )=410.070 E(PLAN)=40.116 | ------------------------------------------------------------------------------- NBONDS: found 9525 intra-atom interactions NBONDS: found 9525 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9525 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9558 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12267.256 E(kin)=5953.006 temperature=2949.964 | | Etotal =6314.250 grad(E)=214.490 E(BOND)=2178.431 E(ANGL)=2605.170 | | E(DIHE)=0.000 E(IMPR)=759.726 E(VDW )=41.090 E(CDIH)=203.123 | | E(NOE )=488.339 E(PLAN)=38.372 | ------------------------------------------------------------------------------- NBONDS: found 9544 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9369 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12333.681 E(kin)=5811.146 temperature=2879.667 | | Etotal =6522.535 grad(E)=220.267 E(BOND)=2144.175 E(ANGL)=2792.843 | | E(DIHE)=0.000 E(IMPR)=823.085 E(VDW )=36.734 E(CDIH)=194.290 | | E(NOE )=498.727 E(PLAN)=32.681 | ------------------------------------------------------------------------------- NBONDS: found 9369 intra-atom interactions NBONDS: found 9339 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9364 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9354 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12275.649 E(kin)=5987.219 temperature=2966.919 | | Etotal =6288.430 grad(E)=215.475 E(BOND)=1995.147 E(ANGL)=2741.285 | | E(DIHE)=0.000 E(IMPR)=800.916 E(VDW )=35.986 E(CDIH)=166.167 | | E(NOE )=521.327 E(PLAN)=27.602 | ------------------------------------------------------------------------------- NBONDS: found 9301 intra-atom interactions NBONDS: found 9349 intra-atom interactions NBONDS: found 9373 intra-atom interactions NBONDS: found 9378 intra-atom interactions NBONDS: found 9325 intra-atom interactions NBONDS: found 9360 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12227.179 E(kin)=6096.082 temperature=3020.864 | | Etotal =6131.097 grad(E)=209.378 E(BOND)=1921.571 E(ANGL)=2737.937 | | E(DIHE)=0.000 E(IMPR)=785.286 E(VDW )=33.820 E(CDIH)=170.064 | | E(NOE )=448.842 E(PLAN)=33.577 | ------------------------------------------------------------------------------- NBONDS: found 9365 intra-atom interactions NBONDS: found 9320 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9252 intra-atom interactions NBONDS: found 9226 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12290.290 E(kin)=5888.734 temperature=2918.115 | | Etotal =6401.556 grad(E)=218.370 E(BOND)=2190.521 E(ANGL)=2760.132 | | E(DIHE)=0.000 E(IMPR)=753.430 E(VDW )=33.288 E(CDIH)=167.081 | | E(NOE )=457.115 E(PLAN)=39.990 | ------------------------------------------------------------------------------- NBONDS: found 9259 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9331 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 16:39:12 created by user: X-PLOR>ATOM 1 P GUA 1 13.047 6.499 6.863 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.714 2.561 7.087 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.879 5.731 6.257 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.858 5.686 6.468 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.041 3.920 8.707 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.328 6.574 6.510 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.609 5.451 4.884 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.584 5.405 3.803 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 9.672 5.152 7.242 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.407 3.821 6.136 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.567 3.361 6.674 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.365 2.210 6.466 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 12.312 2.619 4.751 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 12.546 3.246 2.811 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 10.542 2.398 5.213 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.667 3.997 3.129 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.721 2.783 3.818 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.782 1.122 2.223 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.534 1.339 3.391 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.615 0.080 4.748 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.802 2.150 2.465 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.476 4.343 1.557 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.368 3.561 1.067 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.582 4.412 1.227 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 9.824 4.528 1.507 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.016 4.843 1.542 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.212 4.828 3.519 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 13.329 2.701 3.741 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.510 5.032 3.713 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.736 4.241 5.162 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.835 3.273 4.613 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.528 4.160 4.690 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.132 2.944 5.704 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.077 2.874 5.885 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.535 3.816 5.527 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.851 1.723 7.103 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.600 1.714 7.459 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.027 3.475 7.878 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.839 4.744 6.921 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.666 0.817 7.246 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.732 2.879 6.351 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 8.255 2.087 6.088 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.212 3.227 5.566 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.305 1.657 6.014 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.070 0.106 6.098 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.031 0.888 5.246 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.543 0.592 4.588 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.164 0.762 3.929 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.966 2.978 3.901 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.234 1.938 3.211 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.471 0.271 2.396 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 8.979 1.612 2.525 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.076 0.042 1.629 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.327 -2.349 2.107 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.878 -0.521 1.872 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.418 3.090 1.503 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.825 1.276 1.219 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.568 2.536 2.393 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.080 2.755 0.897 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.319 3.191 1.721 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.386 3.293 2.600 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.230 2.775 4.220 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.080 3.100 4.132 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.581 0.830 5.113 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.805 0.512 4.648 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.677 -1.011 5.515 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 7.907 0.300 6.012 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.645 1.376 5.223 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.750 1.242 5.585 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.204 -0.054 6.386 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 10.001 -1.670 6.244 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.481 -1.771 7.131 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.806 -1.392 7.617 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.478 -2.363 5.986 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.309 -2.654 6.130 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 9.263 -1.758 4.729 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.544 -2.883 5.629 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.352 -1.456 5.271 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.654 -3.156 5.216 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.083 -2.394 4.203 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 6.197 -0.856 4.894 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.373 -2.209 2.384 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.426 -0.975 3.788 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.065 -0.248 3.175 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.188 -0.201 3.636 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.177 -0.804 2.668 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.333 -2.182 1.510 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.465 0.924 2.323 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.930 2.288 2.317 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.456 1.881 1.981 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.038 1.589 1.747 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.388 1.956 1.036 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.073 0.477 4.194 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.123 1.154 3.624 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.097 -3.344 4.727 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.724 -2.332 2.617 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.368 -3.260 4.419 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.682 -2.742 4.131 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.483 -2.441 5.227 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.488 -1.904 3.927 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.285 -4.449 4.799 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.711 -5.464 5.058 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.297 -5.627 5.773 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.365 -4.490 6.173 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.131 -4.141 5.068 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.269 -5.644 3.599 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.332 -4.680 3.385 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.103 -4.594 3.937 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.855 -5.536 2.994 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 6.062 -5.335 2.314 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.694 -3.695 2.507 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.635 -4.276 1.321 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.219 -2.855 1.609 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.460 -2.468 1.830 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.691 -0.921 2.305 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.242 -3.486 0.168 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.316 -2.348 0.387 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.334 -2.577 -1.048 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 5.033 -0.238 -1.144 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.035 0.942 0.513 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.516 1.370 0.612 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.748 1.375 0.394 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.926 1.219 0.698 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.993 0.662 2.562 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.771 -0.702 1.880 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.824 -1.809 2.017 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.224 -1.618 3.015 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.898 -4.652 2.320 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.279 -4.150 1.764 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.583 -4.460 1.455 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.155 -4.751 2.230 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.520 -4.597 3.580 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.285 -3.053 3.203 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.064 -4.325 4.053 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.636 -7.493 2.660 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.057 -6.443 4.726 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.858 -7.916 2.634 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.792 -5.890 3.252 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.322 -6.499 2.477 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.555 -5.353 2.570 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.418 -5.740 2.616 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.106 -5.881 2.601 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.017 -5.855 1.495 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.542 -4.187 2.398 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.390 -4.517 1.361 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.074 -4.824 -0.055 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.625 -3.264 1.952 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.193 -3.503 0.663 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.774 -2.470 -0.638 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.104 -2.169 -2.316 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.767 -2.862 -2.499 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.574 -2.755 -2.061 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.428 -2.166 -1.086 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.573 -1.464 -1.949 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.664 -0.520 -1.618 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.313 -1.798 -0.665 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.941 0.821 1.125 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.283 -2.656 1.961 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.207 -2.437 2.249 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.949 -2.689 2.524 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.138 -3.589 1.785 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.182 -5.194 0.092 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.619 -4.415 0.519 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.337 -5.571 0.649 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.637 -5.801 -0.558 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.346 -6.085 0.942 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.803 -4.820 1.446 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.658 -5.988 0.187 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.127 -6.564 1.724 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.270 -8.221 1.871 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.364 -7.721 1.912 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 -0.027 -6.464 1.401 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.050 -6.279 0.531 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.269 -5.585 -0.087 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.464 -7.100 -0.033 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.328 -5.707 -1.706 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.020 -6.126 -0.275 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.893 -5.177 -1.147 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.624 -4.690 -1.149 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.118 -3.892 -1.801 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.399 -3.387 0.369 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.465 -2.644 1.876 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.785 -2.280 0.129 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.942 -0.699 0.332 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.679 -1.594 -2.939 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.833 -2.588 -3.227 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -1.149 -0.943 -2.034 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.458 0.016 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X-PLOR>ATOM 223 H1 GUA 7 -1.789 1.335 0.219 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -1.807 1.363 1.463 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.617 -0.462 -3.718 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.166 -1.459 -1.053 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.734 -3.140 -2.442 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.883 -3.611 -0.204 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.770 -3.678 -0.964 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.627 -4.195 -3.867 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.273 -3.376 -2.677 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.380 -3.919 -2.282 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.669 -4.754 -3.633 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.680 -4.066 -3.592 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -4.004 -3.528 -0.187 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.717 -4.674 -3.072 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.801 -5.582 -3.333 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.322 -6.094 -3.975 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.809 -6.574 -3.531 1.00 0.00 A 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X-PLOR>ATOM 274 H5'' URI 9 -10.564 -5.175 -0.173 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.313 -4.417 -0.773 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.941 -4.149 -1.824 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -11.120 -4.689 0.623 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.780 -4.643 0.736 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.003 -2.490 1.635 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.730 -4.314 3.902 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.070 -4.388 1.168 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.754 -4.367 1.585 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.204 -5.612 0.859 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.350 -5.196 2.081 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.303 -5.056 0.147 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.513 -5.903 3.884 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.055 -5.469 2.480 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.618 -5.534 2.782 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.567 -5.041 2.245 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.171 -4.548 1.741 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.422 -3.961 2.415 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.764 -3.178 1.789 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.582 -5.157 2.799 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.204 -4.767 4.366 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.707 -5.427 2.038 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.866 -4.285 2.718 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -10.525 -4.972 3.277 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.071 -6.612 2.090 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.557 -6.874 1.534 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.298 -6.956 -1.122 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.805 -5.077 2.468 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.811 -3.199 4.614 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.602 -3.778 3.961 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.145 -4.999 3.339 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.334 -2.666 2.218 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.898 -2.862 1.446 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.104 -3.545 4.738 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.281 -2.672 0.844 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.425 -1.967 3.810 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.706 -3.687 2.423 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.889 -3.836 1.129 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.448 -2.418 0.326 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.360 -3.620 0.124 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.871 -4.799 0.207 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.536 -4.037 3.111 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -16.878 -4.084 1.397 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -13.745 -4.482 7.482 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -13.787 -4.541 7.063 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.155 -5.789 0.597 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.715 -4.342 -0.006 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.915 -4.283 5.249 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.996 -2.078 2.869 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.445 -1.922 1.911 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -14.186 -2.534 0.074 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.552 -3.991 3.550 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.473 -3.128 4.268 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.984 -1.791 3.280 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.583 -2.025 1.179 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.699 -2.198 2.689 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.267 -1.521 2.986 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.252 -2.427 5.012 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -16.326 -0.703 1.756 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -13.918 0.433 5.506 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.371 0.943 0.977 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.898 0.517 0.329 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.480 0.423 0.622 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.946 0.881 1.985 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -12.775 0.165 4.259 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.637 0.325 3.134 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -14.458 0.871 -0.171 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.871 -2.039 3.636 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.808 -1.019 -0.258 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.786 -0.424 -0.472 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -12.555 1.753 6.080 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.465 2.086 -0.857 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.152 1.055 -2.168 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.640 -0.131 5.418 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.481 -0.616 -0.562 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -13.470 -0.846 6.544 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.696 -2.022 -1.879 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.067 -1.263 5.837 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.317 -0.424 1.648 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.976 -0.916 3.190 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.157 -1.371 2.804 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.187 1.996 2.354 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.658 1.604 3.457 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.833 2.514 4.107 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.881 1.081 3.707 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.131 1.971 2.296 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.724 0.242 2.128 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.402 0.900 3.738 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.673 3.688 3.334 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.705 2.918 1.191 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.245 3.857 2.995 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -10.635 4.295 4.627 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.928 4.837 2.831 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.715 4.455 1.602 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.533 4.918 0.419 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.594 5.107 3.969 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.815 6.032 2.858 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.068 5.508 2.104 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.007 4.668 3.452 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -9.612 4.660 4.670 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.520 4.436 2.269 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.867 3.548 1.422 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.598 2.613 1.426 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.231 4.197 -1.328 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.950 4.708 0.133 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.787 5.425 0.277 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.422 4.467 5.588 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.539 4.287 -0.695 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.188 4.787 4.784 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.132 3.312 4.572 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -11.945 3.902 4.474 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.858 4.979 -0.394 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.074 5.331 0.623 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.777 5.703 1.245 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.372 6.250 1.180 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.218 5.535 0.911 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.977 3.816 2.769 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.360 5.343 4.374 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.659 6.402 3.640 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.864 7.248 3.056 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.821 6.972 4.595 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.102 6.095 3.040 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.347 7.408 0.157 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.371 7.449 1.564 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.949 7.888 0.630 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.188 7.641 1.752 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.116 6.373 1.584 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.952 7.191 0.433 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.052 7.068 2.965 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.031 5.808 2.277 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.799 6.304 1.857 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -9.482 7.053 -0.183 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.537 7.340 0.478 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.485 7.698 2.054 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.074 6.575 -1.394 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.107 8.537 0.628 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.580 7.826 -2.006 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.959 8.030 3.382 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.900 8.646 1.905 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.424 7.601 3.912 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.884 7.518 1.586 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.011 6.503 2.631 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.706 5.719 3.460 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.437 5.158 2.218 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -7.217 6.723 0.714 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.956 5.255 2.175 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.534 6.697 2.342 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.096 7.671 2.007 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.007 6.145 2.670 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.768 5.250 1.427 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.898 6.869 1.197 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.092 8.395 -0.498 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.367 8.332 -0.709 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.328 8.523 1.410 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.781 7.625 0.411 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.192 7.778 0.068 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.632 8.561 -0.936 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.732 7.770 1.601 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.561 7.319 -1.870 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.028 6.571 0.271 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.604 6.654 -1.035 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.582 7.761 -1.874 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.011 5.628 -0.092 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.008 6.757 0.892 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.661 7.292 -1.948 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.353 6.833 -3.906 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.344 5.580 -2.836 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -2.347 6.500 -0.807 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -3.704 7.467 -3.448 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.246 7.364 -4.668 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.750 7.693 -4.854 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.184 7.286 -4.415 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.480 7.029 -5.100 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.330 7.611 -3.376 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -3.952 6.236 1.421 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.702 6.152 -2.107 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.507 5.729 1.426 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.548 5.656 -2.500 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.166 7.550 -0.820 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.106 6.443 -0.577 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.417 7.747 -2.435 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.611 6.343 -1.015 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -4.224 5.367 -1.616 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.861 6.626 -2.751 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.567 8.005 -1.951 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -2.862 8.636 -2.598 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.879 9.034 -2.994 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.703 6.572 -2.530 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.607 7.084 -2.684 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -3.880 4.483 -5.251 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -3.277 5.763 -2.709 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.716 4.820 -4.077 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.828 6.598 -4.101 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -3.293 3.915 -4.601 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.108 4.297 -4.109 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.850 3.834 -2.701 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.521 3.270 -1.569 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.321 5.172 -0.818 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.987 4.689 -0.964 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.209 3.058 -2.603 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.960 2.780 -2.869 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.184 3.994 -0.473 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.466 3.926 -1.149 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.674 3.172 0.628 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.664 3.094 -0.283 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.034 2.209 0.432 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.569 3.813 0.307 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.412 4.137 -0.274 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.325 3.495 -4.868 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.032 3.775 -2.895 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.753 4.380 -4.364 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -0.527 5.091 -4.489 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.948 5.169 -4.463 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.134 4.803 -1.822 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.779 5.227 -3.541 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.560 4.791 -6.551 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.027 6.352 -5.683 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.380 5.387 -7.652 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.396 4.873 -5.208 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.896 4.173 -5.989 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.957 4.623 -5.202 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.134 4.859 -4.537 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.220 2.976 -5.604 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 0.299 4.093 -5.727 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.589 1.113 -5.220 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.281 2.418 -3.658 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.729 1.290 -3.973 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.526 2.165 -4.756 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.006 4.455 -1.923 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.061 2.686 -2.734 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.482 1.487 -3.262 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.456 0.043 -4.051 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.008 2.247 -1.638 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.383 3.394 -0.695 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.438 3.121 0.265 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.367 2.723 -0.668 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 -0.017 1.576 -0.124 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.029 4.219 -2.601 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 0.307 3.106 -0.848 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.383 1.544 -5.750 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 1.076 2.064 -4.402 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.023 1.226 -6.060 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.097 2.136 -5.904 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.553 3.578 -4.359 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.471 3.463 -2.594 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.601 3.139 -5.952 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.388 1.860 -7.384 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.900 2.357 -8.116 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.742 3.465 -8.116 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.076 2.386 -6.200 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.617 0.508 -7.028 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.616 1.960 -5.279 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.779 1.340 -6.559 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.975 0.354 -6.138 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.732 -0.441 -6.243 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 0.455 -0.769 -5.195 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.068 -0.745 -4.319 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.040 -1.440 -4.558 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.380 0.052 -4.588 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.018 1.309 -4.650 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.292 1.318 -3.493 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.244 1.211 -3.161 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.523 -0.022 -3.656 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.931 0.397 -3.016 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.429 1.855 -1.128 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.896 1.799 -0.045 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 0.987 1.439 -0.616 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.119 0.998 -0.054 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.172 1.880 -2.144 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.141 2.835 -1.322 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.520 0.380 -4.890 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.877 -0.407 -4.516 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.514 -0.761 -4.607 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.224 -2.194 -5.713 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.989 -0.020 -5.929 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.745 1.677 -4.225 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.904 0.717 -6.112 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.615 1.086 -7.294 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.980 0.922 -8.014 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.756 -1.266 -8.012 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.426 -1.332 -7.165 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.046 -0.903 -6.855 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.487 -0.181 -5.667 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.285 -2.311 -6.150 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.728 -2.164 -6.048 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.532 -0.319 -6.000 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.038 -2.170 -5.268 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.213 -1.687 -4.498 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.040 -2.473 -2.974 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.983 -0.226 -3.794 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.466 -0.208 -3.582 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.209 0.351 -4.426 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.441 -1.777 -3.392 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 3.705 0.426 -2.207 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.517 -0.756 -1.281 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.354 0.118 -1.045 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.769 1.881 -2.081 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.819 2.512 -1.380 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.360 2.138 -3.479 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.076 1.628 -2.322 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.879 -0.759 -4.697 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.948 0.459 -4.823 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.989 -2.007 -4.781 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.143 -1.428 -4.865 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.707 -0.276 -5.828 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.492 -0.783 -4.523 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.118 -1.144 -5.817 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.072 -2.489 -6.383 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 5.102 -0.887 -7.516 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 7.197 0.522 -7.538 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.747 -1.119 -6.073 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.675 -1.786 -5.339 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.985 -1.816 -5.147 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 8.027 -0.200 -5.440 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.503 -1.394 -5.242 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.130 -2.694 -5.404 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.808 -1.527 -4.605 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.015 -2.624 -3.583 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.007 -2.950 -3.004 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.409 -0.960 -3.101 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.534 0.921 -2.863 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.119 1.355 -1.870 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.276 1.249 -1.773 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.980 -1.554 0.553 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.529 -2.255 -0.011 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.446 -0.437 0.427 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.149 1.762 -0.535 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.147 0.504 -0.187 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.098 2.265 -1.569 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.047 3.039 0.782 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.303 1.908 -3.301 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.924 1.141 -3.054 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.019 -1.631 -3.208 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.648 -0.289 -3.221 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.685 -1.853 -3.349 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 7.862 -0.479 -2.864 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.934 -1.180 -4.078 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.572 -2.682 -2.803 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.277 -1.212 -4.140 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.076 -1.414 -3.544 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.736 -1.644 -4.435 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.417 -1.551 -5.852 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.370 -2.432 -6.670 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.643 -2.066 -6.264 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.865 -2.509 -5.125 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.370 -3.090 -4.257 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.320 -3.557 -2.685 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.517 -1.941 -4.303 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.271 -3.271 -2.646 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.817 -2.976 -3.693 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 9.882 -1.555 -1.941 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.900 -2.878 -0.889 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.687 -2.127 -1.253 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.255 0.762 -2.229 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.884 0.201 -3.184 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.859 -1.383 -2.129 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.674 1.443 -1.044 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.021 -1.237 0.034 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.474 0.213 -0.403 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.537 0.901 -2.123 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.414 3.000 -0.365 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.363 1.703 0.034 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.210 2.773 0.735 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.746 -0.049 -2.346 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.827 -0.561 -2.485 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.341 -2.215 -2.381 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.465 -1.706 -0.476 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.811 -2.396 -1.066 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.230 -2.270 -1.858 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.223 -1.958 -3.028 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.804 0.377 -2.553 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.718 -3.412 -3.453 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.616 -3.918 -2.641 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.438 -4.044 -3.706 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.564 -4.670 -2.438 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.631 0.505 -2.932 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.080 -1.734 -1.056 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.805 -2.087 -2.270 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.433 -3.208 -0.523 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 14.012 -2.629 -0.329 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 11.959 -3.379 -0.920 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.589 0.007 0.480 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.626 -1.894 1.375 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.706 0.182 0.669 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.524 2.071 -0.925 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.141 1.158 -1.425 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 12.103 -0.537 -0.930 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.784 -1.109 0.448 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.112 1.241 0.264 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.303 0.674 -0.031 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.507 2.856 -1.276 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.330 3.345 -0.539 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 10.183 -0.232 -0.517 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.163 2.178 0.912 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.949 -0.525 -0.764 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.215 1.116 -0.785 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.254 1.143 -0.375 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.230 -0.881 0.296 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.456 -1.368 0.871 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.490 3.336 -1.491 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.206 2.392 -1.031 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 12.877 1.495 -1.261 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.461 -0.013 -0.783 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.612 0.908 -2.297 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 =5963.219 grad(E)=209.094 E(BOND)=1932.487 E(ANGL)=2624.468 | | E(DIHE)=0.000 E(IMPR)=761.022 E(VDW )=33.975 E(CDIH)=152.673 | | E(NOE )=430.903 E(PLAN)=27.690 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5963.22 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 17094 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =31528.388 grad(E)=191.593 E(BOND)=3084.594 E(ANGL)=8606.375 | | E(DIHE)=0.000 E(IMPR)=2825.863 E(VDW )=169.470 E(CDIH)=1638.692 | | E(NOE )=14975.659 E(PLAN)=227.735 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 31528.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9352 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18241.878 E(kin)=6320.754 temperature=3132.199 | | Etotal =11921.124 grad(E)=275.386 E(BOND)=1932.487 E(ANGL)=2624.468 | | E(DIHE)=0.000 E(IMPR)=761.022 E(VDW )=37.638 E(CDIH)=6106.915 | | E(NOE )=430.903 E(PLAN)=27.690 | ------------------------------------------------------------------------------- NBONDS: found 9317 intra-atom interactions NBONDS: found 9339 intra-atom interactions NBONDS: found 9345 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9358 intra-atom interactions NBONDS: found 9355 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9298 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9319 intra-atom interactions NBONDS: found 9331 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9284 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12966.140 E(kin)=6296.470 temperature=3120.165 | | Etotal =6669.670 grad(E)=200.832 E(BOND)=1709.260 E(ANGL)=3427.287 | | E(DIHE)=0.000 E(IMPR)=829.846 E(VDW )=43.370 E(CDIH)=115.059 | | E(NOE )=510.305 E(PLAN)=34.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.05768 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9280 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12970.880 E(kin)=6296.470 temperature=3120.165 | | Etotal =6674.410 grad(E)=200.832 E(BOND)=1709.260 E(ANGL)=3427.287 | | E(DIHE)=0.000 E(IMPR)=829.846 E(VDW )=48.110 E(CDIH)=115.059 | | E(NOE )=510.305 E(PLAN)=34.542 | ------------------------------------------------------------------------------- NBONDS: found 9291 intra-atom interactions NBONDS: found 9273 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9463 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9472 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11937.357 E(kin)=5977.495 temperature=2962.100 | | Etotal =5959.862 grad(E)=196.458 E(BOND)=1901.270 E(ANGL)=2494.400 | | E(DIHE)=0.000 E(IMPR)=823.544 E(VDW )=59.086 E(CDIH)=222.593 | | E(NOE )=428.217 E(PLAN)=30.753 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.02141 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9464 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11943.926 E(kin)=5977.495 temperature=2962.100 | | Etotal =5966.431 grad(E)=196.459 E(BOND)=1901.270 E(ANGL)=2494.400 | | E(DIHE)=0.000 E(IMPR)=823.544 E(VDW )=65.655 E(CDIH)=222.593 | | E(NOE )=428.217 E(PLAN)=30.753 | ------------------------------------------------------------------------------- NBONDS: found 9509 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9670 intra-atom interactions NBONDS: found 9682 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9809 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10112 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11594.115 E(kin)=5753.594 temperature=2851.148 | | Etotal =5840.521 grad(E)=192.110 E(BOND)=1659.084 E(ANGL)=2760.421 | | E(DIHE)=0.000 E(IMPR)=830.604 E(VDW )=78.357 E(CDIH)=47.093 | | E(NOE )=428.506 E(PLAN)=36.456 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10122 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11602.852 E(kin)=5753.594 temperature=2851.148 | | Etotal =5849.257 grad(E)=192.109 E(BOND)=1659.084 E(ANGL)=2760.421 | | E(DIHE)=0.000 E(IMPR)=830.604 E(VDW )=87.093 E(CDIH)=47.093 | | E(NOE )=428.506 E(PLAN)=36.456 | ------------------------------------------------------------------------------- NBONDS: found 10124 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10751 intra-atom interactions NBONDS: found 10788 intra-atom interactions NBONDS: found 10882 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11433.626 E(kin)=5852.155 temperature=2899.989 | | Etotal =5581.471 grad(E)=185.175 E(BOND)=1680.182 E(ANGL)=2588.559 | | E(DIHE)=0.000 E(IMPR)=633.561 E(VDW )=120.614 E(CDIH)=74.230 | | E(NOE )=449.849 E(PLAN)=34.476 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03571 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10944 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11447.323 E(kin)=5852.155 temperature=2899.989 | | Etotal =5595.168 grad(E)=185.177 E(BOND)=1680.182 E(ANGL)=2588.559 | | E(DIHE)=0.000 E(IMPR)=633.561 E(VDW )=134.312 E(CDIH)=74.230 | | E(NOE )=449.849 E(PLAN)=34.476 | ------------------------------------------------------------------------------- NBONDS: found 10962 intra-atom interactions NBONDS: found 10971 intra-atom interactions NBONDS: found 11006 intra-atom interactions NBONDS: found 11052 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10983 intra-atom interactions NBONDS: found 10970 intra-atom interactions NBONDS: found 10973 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10953 intra-atom interactions NBONDS: found 10994 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11024.548 E(kin)=5394.823 temperature=2673.361 | | Etotal =5629.725 grad(E)=187.959 E(BOND)=1681.260 E(ANGL)=2596.563 | | E(DIHE)=0.000 E(IMPR)=713.025 E(VDW )=125.430 E(CDIH)=27.424 | | E(NOE )=453.866 E(PLAN)=32.158 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.972131 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10989 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11038.707 E(kin)=5394.823 temperature=2673.361 | | Etotal =5643.884 grad(E)=187.960 E(BOND)=1681.260 E(ANGL)=2596.563 | | E(DIHE)=0.000 E(IMPR)=713.025 E(VDW )=139.588 E(CDIH)=27.424 | | E(NOE )=453.866 E(PLAN)=32.158 | ------------------------------------------------------------------------------- NBONDS: found 11004 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 11014 intra-atom interactions NBONDS: found 11002 intra-atom interactions NBONDS: found 10985 intra-atom interactions NBONDS: found 11065 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11019 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10966 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10708.320 E(kin)=5410.287 temperature=2681.024 | | Etotal =5298.033 grad(E)=186.283 E(BOND)=1616.787 E(ANGL)=2469.546 | | E(DIHE)=0.000 E(IMPR)=623.797 E(VDW )=141.271 E(CDIH)=4.962 | | E(NOE )=413.916 E(PLAN)=27.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.992972 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10964 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10724.214 E(kin)=5410.287 temperature=2681.024 | | Etotal =5313.928 grad(E)=186.282 E(BOND)=1616.787 E(ANGL)=2469.546 | | E(DIHE)=0.000 E(IMPR)=623.797 E(VDW )=157.166 E(CDIH)=4.962 | | E(NOE )=413.916 E(PLAN)=27.754 | ------------------------------------------------------------------------------- NBONDS: found 10936 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 11059 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11211 intra-atom interactions NBONDS: found 11285 intra-atom interactions NBONDS: found 11359 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10476.908 E(kin)=5448.305 temperature=2699.864 | | Etotal =5028.603 grad(E)=181.706 E(BOND)=1490.634 E(ANGL)=2186.603 | | E(DIHE)=0.000 E(IMPR)=701.180 E(VDW )=183.355 E(CDIH)=29.990 | | E(NOE )=409.161 E(PLAN)=27.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01882 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11373 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10497.808 E(kin)=5448.305 temperature=2699.864 | | Etotal =5049.503 grad(E)=181.704 E(BOND)=1490.634 E(ANGL)=2186.603 | | E(DIHE)=0.000 E(IMPR)=701.180 E(VDW )=204.256 E(CDIH)=29.990 | | E(NOE )=409.161 E(PLAN)=27.679 | ------------------------------------------------------------------------------- NBONDS: found 11466 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11616 intra-atom interactions NBONDS: found 11689 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11792 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11806 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11899 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10297.490 E(kin)=5222.726 temperature=2588.080 | | Etotal =5074.763 grad(E)=187.179 E(BOND)=1566.271 E(ANGL)=2221.882 | | E(DIHE)=0.000 E(IMPR)=571.580 E(VDW )=225.770 E(CDIH)=23.184 | | E(NOE )=430.369 E(PLAN)=35.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.995415 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11909 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10323.316 E(kin)=5222.726 temperature=2588.080 | | Etotal =5100.590 grad(E)=187.178 E(BOND)=1566.271 E(ANGL)=2221.882 | | E(DIHE)=0.000 E(IMPR)=571.580 E(VDW )=251.597 E(CDIH)=23.184 | | E(NOE )=430.369 E(PLAN)=35.708 | ------------------------------------------------------------------------------- NBONDS: found 11913 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11920 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11857 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10219.496 E(kin)=4962.321 temperature=2459.038 | | Etotal =5257.175 grad(E)=184.195 E(BOND)=1639.366 E(ANGL)=2273.156 | | E(DIHE)=0.000 E(IMPR)=599.309 E(VDW )=232.839 E(CDIH)=41.397 | | E(NOE )=440.452 E(PLAN)=30.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.964329 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11852 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10246.069 E(kin)=4962.321 temperature=2459.038 | | Etotal =5283.748 grad(E)=184.193 E(BOND)=1639.366 E(ANGL)=2273.156 | | E(DIHE)=0.000 E(IMPR)=599.309 E(VDW )=259.413 E(CDIH)=41.397 | | E(NOE )=440.452 E(PLAN)=30.655 | ------------------------------------------------------------------------------- NBONDS: found 11847 intra-atom interactions NBONDS: found 11828 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11711 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11725 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10116.348 E(kin)=5111.494 temperature=2532.960 | | Etotal =5004.854 grad(E)=177.515 E(BOND)=1545.296 E(ANGL)=2140.431 | | E(DIHE)=0.000 E(IMPR)=572.270 E(VDW )=236.324 E(CDIH)=85.985 | | E(NOE )=388.966 E(PLAN)=35.583 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01318 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11733 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10143.114 E(kin)=5111.494 temperature=2532.960 | | Etotal =5031.620 grad(E)=177.517 E(BOND)=1545.296 E(ANGL)=2140.431 | | E(DIHE)=0.000 E(IMPR)=572.270 E(VDW )=263.090 E(CDIH)=85.985 | | E(NOE )=388.966 E(PLAN)=35.583 | ------------------------------------------------------------------------------- NBONDS: found 11679 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11585 intra-atom interactions NBONDS: found 11569 intra-atom interactions NBONDS: found 11568 intra-atom interactions NBONDS: found 11524 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11525 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11489 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9913.650 E(kin)=4930.205 temperature=2443.124 | | Etotal =4983.445 grad(E)=175.843 E(BOND)=1648.992 E(ANGL)=2043.033 | | E(DIHE)=0.000 E(IMPR)=569.569 E(VDW )=239.917 E(CDIH)=39.240 | | E(NOE )=403.800 E(PLAN)=38.894 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.997193 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11498 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9940.806 E(kin)=4930.205 temperature=2443.124 | | Etotal =5010.601 grad(E)=175.846 E(BOND)=1648.992 E(ANGL)=2043.033 | | E(DIHE)=0.000 E(IMPR)=569.569 E(VDW )=267.073 E(CDIH)=39.240 | | E(NOE )=403.800 E(PLAN)=38.894 | ------------------------------------------------------------------------------- NBONDS: found 11545 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11822 intra-atom interactions NBONDS: found 11909 intra-atom interactions NBONDS: found 11861 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9743.540 E(kin)=4687.876 temperature=2323.039 | | Etotal =5055.665 grad(E)=176.012 E(BOND)=1623.913 E(ANGL)=2075.771 | | E(DIHE)=0.000 E(IMPR)=697.522 E(VDW )=294.157 E(CDIH)=39.134 | | E(NOE )=298.496 E(PLAN)=26.672 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.967933 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11895 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9776.791 E(kin)=4687.876 temperature=2323.039 | | Etotal =5088.915 grad(E)=176.011 E(BOND)=1623.913 E(ANGL)=2075.771 | | E(DIHE)=0.000 E(IMPR)=697.522 E(VDW )=327.407 E(CDIH)=39.134 | | E(NOE )=298.496 E(PLAN)=26.672 | ------------------------------------------------------------------------------- NBONDS: found 11993 intra-atom interactions NBONDS: found 12111 intra-atom interactions NBONDS: found 12203 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12177 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12266 intra-atom interactions NBONDS: found 12308 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9636.876 E(kin)=4612.133 temperature=2285.505 | | Etotal =5024.743 grad(E)=183.396 E(BOND)=1546.156 E(ANGL)=2127.285 | | E(DIHE)=0.000 E(IMPR)=598.662 E(VDW )=343.443 E(CDIH)=26.040 | | E(NOE )=351.133 E(PLAN)=32.025 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.972555 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 12337 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9675.616 E(kin)=4612.133 temperature=2285.505 | | Etotal =5063.483 grad(E)=183.400 E(BOND)=1546.156 E(ANGL)=2127.285 | | E(DIHE)=0.000 E(IMPR)=598.662 E(VDW )=382.183 E(CDIH)=26.040 | | E(NOE )=351.133 E(PLAN)=32.025 | ------------------------------------------------------------------------------- NBONDS: found 12264 intra-atom interactions NBONDS: found 12185 intra-atom interactions NBONDS: found 12177 intra-atom interactions NBONDS: found 12093 intra-atom interactions NBONDS: found 12023 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11850 intra-atom interactions NBONDS: found 11843 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9437.129 E(kin)=4677.184 temperature=2317.741 | | Etotal =4759.944 grad(E)=178.670 E(BOND)=1475.407 E(ANGL)=2008.236 | | E(DIHE)=0.000 E(IMPR)=521.559 E(VDW )=357.372 E(CDIH)=36.061 | | E(NOE )=336.531 E(PLAN)=24.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00771 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11843 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9477.576 E(kin)=4677.184 temperature=2317.741 | | Etotal =4800.392 grad(E)=178.673 E(BOND)=1475.407 E(ANGL)=2008.236 | | E(DIHE)=0.000 E(IMPR)=521.559 E(VDW )=397.819 E(CDIH)=36.061 | | E(NOE )=336.531 E(PLAN)=24.778 | ------------------------------------------------------------------------------- NBONDS: found 11818 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11643 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11576 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11543 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9356.981 E(kin)=4583.986 temperature=2271.557 | | Etotal =4772.996 grad(E)=173.435 E(BOND)=1475.899 E(ANGL)=1887.828 | | E(DIHE)=0.000 E(IMPR)=589.738 E(VDW )=382.396 E(CDIH)=17.485 | | E(NOE )=386.103 E(PLAN)=33.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00958 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 11506 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9400.428 E(kin)=4583.986 temperature=2271.557 | | Etotal =4816.442 grad(E)=173.434 E(BOND)=1475.899 E(ANGL)=1887.828 | | E(DIHE)=0.000 E(IMPR)=589.738 E(VDW )=425.843 E(CDIH)=17.485 | | E(NOE )=386.103 E(PLAN)=33.547 | ------------------------------------------------------------------------------- NBONDS: found 11472 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11256 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11066 intra-atom interactions NBONDS: found 11016 intra-atom interactions NBONDS: found 10976 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8974.159 E(kin)=4496.691 temperature=2228.299 | | Etotal =4477.469 grad(E)=169.588 E(BOND)=1371.724 E(ANGL)=1829.917 | | E(DIHE)=0.000 E(IMPR)=547.279 E(VDW )=333.472 E(CDIH)=33.866 | | E(NOE )=337.229 E(PLAN)=23.982 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01286 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10983 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9011.712 E(kin)=4496.691 temperature=2228.299 | | Etotal =4515.022 grad(E)=169.588 E(BOND)=1371.724 E(ANGL)=1829.917 | | E(DIHE)=0.000 E(IMPR)=547.279 E(VDW )=371.025 E(CDIH)=33.866 | | E(NOE )=337.229 E(PLAN)=23.982 | ------------------------------------------------------------------------------- NBONDS: found 10958 intra-atom interactions NBONDS: found 10888 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10731 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10611 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8791.369 E(kin)=4340.873 temperature=2151.085 | | Etotal =4450.495 grad(E)=170.375 E(BOND)=1350.871 E(ANGL)=1906.542 | | E(DIHE)=0.000 E(IMPR)=510.012 E(VDW )=304.417 E(CDIH)=11.784 | | E(NOE )=325.645 E(PLAN)=41.225 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00050 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10577 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8825.259 E(kin)=4340.873 temperature=2151.085 | | Etotal =4484.386 grad(E)=170.374 E(BOND)=1350.871 E(ANGL)=1906.542 | | E(DIHE)=0.000 E(IMPR)=510.012 E(VDW )=338.308 E(CDIH)=11.784 | | E(NOE )=325.645 E(PLAN)=41.225 | ------------------------------------------------------------------------------- NBONDS: found 10560 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10570 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10502 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10407 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8608.561 E(kin)=4218.770 temperature=2090.578 | | Etotal =4389.791 grad(E)=168.100 E(BOND)=1370.676 E(ANGL)=1816.234 | | E(DIHE)=0.000 E(IMPR)=482.588 E(VDW )=342.280 E(CDIH)=75.854 | | E(NOE )=269.755 E(PLAN)=32.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.995513 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8646.976 E(kin)=4218.770 temperature=2090.578 | | Etotal =4428.206 grad(E)=168.105 E(BOND)=1370.676 E(ANGL)=1816.234 | | E(DIHE)=0.000 E(IMPR)=482.588 E(VDW )=380.695 E(CDIH)=75.854 | | E(NOE )=269.755 E(PLAN)=32.403 | ------------------------------------------------------------------------------- NBONDS: found 10397 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10227 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8393.248 E(kin)=4300.009 temperature=2130.835 | | Etotal =4093.239 grad(E)=156.910 E(BOND)=1230.225 E(ANGL)=1687.722 | | E(DIHE)=0.000 E(IMPR)=490.379 E(VDW )=330.674 E(CDIH)=11.273 | | E(NOE )=314.684 E(PLAN)=28.281 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03943 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 10239 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8430.012 E(kin)=4300.009 temperature=2130.835 | | Etotal =4130.003 grad(E)=156.913 E(BOND)=1230.225 E(ANGL)=1687.722 | | E(DIHE)=0.000 E(IMPR)=490.379 E(VDW )=367.438 E(CDIH)=11.273 | | E(NOE )=314.684 E(PLAN)=28.281 | ------------------------------------------------------------------------------- NBONDS: found 10208 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 9942 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9903 intra-atom interactions NBONDS: found 9835 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8186.858 E(kin)=4124.152 temperature=2043.690 | | Etotal =4062.707 grad(E)=161.741 E(BOND)=1169.743 E(ANGL)=1699.402 | | E(DIHE)=0.000 E(IMPR)=506.317 E(VDW )=320.340 E(CDIH)=33.245 | | E(NOE )=295.807 E(PLAN)=37.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.02185 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9829 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8222.192 E(kin)=4124.152 temperature=2043.690 | | Etotal =4098.040 grad(E)=161.742 E(BOND)=1169.743 E(ANGL)=1699.402 | | E(DIHE)=0.000 E(IMPR)=506.317 E(VDW )=355.673 E(CDIH)=33.245 | | E(NOE )=295.807 E(PLAN)=37.852 | ------------------------------------------------------------------------------- NBONDS: found 9729 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9508 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9193 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7947.856 E(kin)=4080.028 temperature=2021.825 | | Etotal =3867.828 grad(E)=153.481 E(BOND)=1193.235 E(ANGL)=1662.524 | | E(DIHE)=0.000 E(IMPR)=425.462 E(VDW )=283.007 E(CDIH)=6.865 | | E(NOE )=262.477 E(PLAN)=34.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03683 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 9146 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7979.079 E(kin)=4080.028 temperature=2021.825 | | Etotal =3899.051 grad(E)=153.483 E(BOND)=1193.235 E(ANGL)=1662.524 | | E(DIHE)=0.000 E(IMPR)=425.462 E(VDW )=314.230 E(CDIH)=6.865 | | E(NOE )=262.477 E(PLAN)=34.259 | ------------------------------------------------------------------------------- NBONDS: found 9088 intra-atom interactions NBONDS: found 9021 intra-atom interactions NBONDS: found 8994 intra-atom interactions NBONDS: found 8921 intra-atom interactions NBONDS: found 8778 intra-atom interactions NBONDS: found 8718 intra-atom interactions NBONDS: found 8713 intra-atom interactions NBONDS: found 8717 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7751.790 E(kin)=3796.359 temperature=1881.255 | | Etotal =3955.431 grad(E)=159.664 E(BOND)=1164.029 E(ANGL)=1726.719 | | E(DIHE)=0.000 E(IMPR)=444.711 E(VDW )=254.019 E(CDIH)=5.311 | | E(NOE )=324.245 E(PLAN)=36.397 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.990134 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8694 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7779.377 E(kin)=3796.359 temperature=1881.255 | | Etotal =3983.018 grad(E)=159.666 E(BOND)=1164.029 E(ANGL)=1726.719 | | E(DIHE)=0.000 E(IMPR)=444.711 E(VDW )=281.606 E(CDIH)=5.311 | | E(NOE )=324.245 E(PLAN)=36.397 | ------------------------------------------------------------------------------- NBONDS: found 8625 intra-atom interactions NBONDS: found 8636 intra-atom interactions NBONDS: found 8573 intra-atom interactions NBONDS: found 8476 intra-atom interactions NBONDS: found 8451 intra-atom interactions NBONDS: found 8428 intra-atom interactions NBONDS: found 8397 intra-atom interactions NBONDS: found 8358 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7547.451 E(kin)=3855.949 temperature=1910.784 | | Etotal =3691.502 grad(E)=152.082 E(BOND)=1107.835 E(ANGL)=1608.848 | | E(DIHE)=0.000 E(IMPR)=480.011 E(VDW )=194.109 E(CDIH)=19.858 | | E(NOE )=236.288 E(PLAN)=44.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03286 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8354 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7567.801 E(kin)=3855.949 temperature=1910.784 | | Etotal =3711.853 grad(E)=152.081 E(BOND)=1107.835 E(ANGL)=1608.848 | | E(DIHE)=0.000 E(IMPR)=480.011 E(VDW )=214.459 E(CDIH)=19.858 | | E(NOE )=236.288 E(PLAN)=44.554 | ------------------------------------------------------------------------------- NBONDS: found 8332 intra-atom interactions NBONDS: found 8326 intra-atom interactions NBONDS: found 8369 intra-atom interactions NBONDS: found 8436 intra-atom interactions NBONDS: found 8433 intra-atom interactions NBONDS: found 8435 intra-atom interactions NBONDS: found 8396 intra-atom interactions NBONDS: found 8431 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7201.497 E(kin)=3806.701 temperature=1886.380 | | Etotal =3394.796 grad(E)=148.810 E(BOND)=1110.703 E(ANGL)=1412.879 | | E(DIHE)=0.000 E(IMPR)=415.413 E(VDW )=204.595 E(CDIH)=13.766 | | E(NOE )=216.463 E(PLAN)=20.977 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.04799 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8441 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7222.780 E(kin)=3806.701 temperature=1886.380 | | Etotal =3416.080 grad(E)=148.817 E(BOND)=1110.703 E(ANGL)=1412.879 | | E(DIHE)=0.000 E(IMPR)=415.413 E(VDW )=225.878 E(CDIH)=13.766 | | E(NOE )=216.463 E(PLAN)=20.977 | ------------------------------------------------------------------------------- NBONDS: found 8436 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8385 intra-atom interactions NBONDS: found 8297 intra-atom interactions NBONDS: found 8303 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8251 intra-atom interactions NBONDS: found 8228 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7065.333 E(kin)=3578.588 temperature=1773.341 | | Etotal =3486.745 grad(E)=148.022 E(BOND)=1082.670 E(ANGL)=1464.045 | | E(DIHE)=0.000 E(IMPR)=444.698 E(VDW )=203.501 E(CDIH)=23.034 | | E(NOE )=250.616 E(PLAN)=18.181 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01334 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8220 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7086.475 E(kin)=3578.588 temperature=1773.341 | | Etotal =3507.887 grad(E)=148.019 E(BOND)=1082.670 E(ANGL)=1464.045 | | E(DIHE)=0.000 E(IMPR)=444.698 E(VDW )=224.642 E(CDIH)=23.034 | | E(NOE )=250.616 E(PLAN)=18.181 | ------------------------------------------------------------------------------- NBONDS: found 8231 intra-atom interactions NBONDS: found 8182 intra-atom interactions NBONDS: found 8204 intra-atom interactions NBONDS: found 8186 intra-atom interactions NBONDS: found 8215 intra-atom interactions NBONDS: found 8224 intra-atom interactions NBONDS: found 8278 intra-atom interactions NBONDS: found 8279 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6952.085 E(kin)=3463.234 temperature=1716.178 | | Etotal =3488.851 grad(E)=146.809 E(BOND)=1029.723 E(ANGL)=1431.078 | | E(DIHE)=0.000 E(IMPR)=469.260 E(VDW )=233.614 E(CDIH)=57.436 | | E(NOE )=240.732 E(PLAN)=27.007 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00952 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8244 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6976.437 E(kin)=3463.234 temperature=1716.178 | | Etotal =3513.203 grad(E)=146.813 E(BOND)=1029.723 E(ANGL)=1431.078 | | E(DIHE)=0.000 E(IMPR)=469.260 E(VDW )=257.966 E(CDIH)=57.436 | | E(NOE )=240.732 E(PLAN)=27.007 | ------------------------------------------------------------------------------- NBONDS: found 8230 intra-atom interactions NBONDS: found 8231 intra-atom interactions NBONDS: found 8207 intra-atom interactions NBONDS: found 8203 intra-atom interactions NBONDS: found 8174 intra-atom interactions NBONDS: found 8143 intra-atom interactions NBONDS: found 8113 intra-atom interactions NBONDS: found 8100 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6750.834 E(kin)=3279.554 temperature=1625.157 | | Etotal =3471.280 grad(E)=145.240 E(BOND)=999.685 E(ANGL)=1556.532 | | E(DIHE)=0.000 E(IMPR)=460.145 E(VDW )=195.058 E(CDIH)=8.459 | | E(NOE )=225.745 E(PLAN)=25.656 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.984944 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 8043 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6770.504 E(kin)=3279.554 temperature=1625.157 | | Etotal =3490.950 grad(E)=145.247 E(BOND)=999.685 E(ANGL)=1556.532 | | E(DIHE)=0.000 E(IMPR)=460.145 E(VDW )=214.728 E(CDIH)=8.459 | | E(NOE )=225.745 E(PLAN)=25.656 | ------------------------------------------------------------------------------- NBONDS: found 7952 intra-atom interactions NBONDS: found 7966 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7975 intra-atom interactions NBONDS: found 7983 intra-atom interactions NBONDS: found 7960 intra-atom interactions NBONDS: found 7969 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6535.529 E(kin)=3269.381 temperature=1620.116 | | Etotal =3266.148 grad(E)=145.125 E(BOND)=1021.744 E(ANGL)=1420.516 | | E(DIHE)=0.000 E(IMPR)=393.142 E(VDW )=164.710 E(CDIH)=11.621 | | E(NOE )=237.925 E(PLAN)=16.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01257 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7960 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6551.678 E(kin)=3269.381 temperature=1620.116 | | Etotal =3282.297 grad(E)=145.128 E(BOND)=1021.744 E(ANGL)=1420.516 | | E(DIHE)=0.000 E(IMPR)=393.142 E(VDW )=180.858 E(CDIH)=11.621 | | E(NOE )=237.925 E(PLAN)=16.491 | ------------------------------------------------------------------------------- NBONDS: found 7950 intra-atom interactions NBONDS: found 7953 intra-atom interactions NBONDS: found 7957 intra-atom interactions NBONDS: found 7887 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7903 intra-atom interactions NBONDS: found 7879 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6256.856 E(kin)=3093.909 temperature=1533.162 | | Etotal =3162.947 grad(E)=145.062 E(BOND)=988.945 E(ANGL)=1423.904 | | E(DIHE)=0.000 E(IMPR)=372.058 E(VDW )=152.798 E(CDIH)=13.054 | | E(NOE )=192.243 E(PLAN)=19.945 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.989137 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6271.596 E(kin)=3093.909 temperature=1533.162 | | Etotal =3177.686 grad(E)=145.063 E(BOND)=988.945 E(ANGL)=1423.904 | | E(DIHE)=0.000 E(IMPR)=372.058 E(VDW )=167.538 E(CDIH)=13.054 | | E(NOE )=192.243 E(PLAN)=19.945 | ------------------------------------------------------------------------------- NBONDS: found 7858 intra-atom interactions NBONDS: found 7840 intra-atom interactions NBONDS: found 7798 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7767 intra-atom interactions NBONDS: found 7764 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6151.383 E(kin)=3042.928 temperature=1507.899 | | Etotal =3108.455 grad(E)=141.562 E(BOND)=1009.706 E(ANGL)=1263.444 | | E(DIHE)=0.000 E(IMPR)=349.385 E(VDW )=181.251 E(CDIH)=19.606 | | E(NOE )=249.698 E(PLAN)=35.366 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7705 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6169.374 E(kin)=3042.928 temperature=1507.899 | | Etotal =3126.446 grad(E)=141.568 E(BOND)=1009.706 E(ANGL)=1263.444 | | E(DIHE)=0.000 E(IMPR)=349.385 E(VDW )=199.242 E(CDIH)=19.606 | | E(NOE )=249.698 E(PLAN)=35.366 | ------------------------------------------------------------------------------- NBONDS: found 7701 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7721 intra-atom interactions NBONDS: found 7691 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7692 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6125.575 E(kin)=2951.866 temperature=1462.774 | | Etotal =3173.709 grad(E)=141.100 E(BOND)=923.343 E(ANGL)=1322.826 | | E(DIHE)=0.000 E(IMPR)=402.011 E(VDW )=207.202 E(CDIH)=34.796 | | E(NOE )=261.617 E(PLAN)=21.913 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00881 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7659 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6146.091 E(kin)=2951.866 temperature=1462.774 | | Etotal =3194.225 grad(E)=141.104 E(BOND)=923.343 E(ANGL)=1322.826 | | E(DIHE)=0.000 E(IMPR)=402.011 E(VDW )=227.718 E(CDIH)=34.796 | | E(NOE )=261.617 E(PLAN)=21.913 | ------------------------------------------------------------------------------- NBONDS: found 7691 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7665 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7735 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5989.732 E(kin)=2757.752 temperature=1366.582 | | Etotal =3231.980 grad(E)=141.630 E(BOND)=967.774 E(ANGL)=1264.888 | | E(DIHE)=0.000 E(IMPR)=444.102 E(VDW )=287.500 E(CDIH)=30.639 | | E(NOE )=225.379 E(PLAN)=11.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.976130 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7774 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6019.473 E(kin)=2757.752 temperature=1366.582 | | Etotal =3261.721 grad(E)=141.635 E(BOND)=967.774 E(ANGL)=1264.888 | | E(DIHE)=0.000 E(IMPR)=444.102 E(VDW )=317.241 E(CDIH)=30.639 | | E(NOE )=225.379 E(PLAN)=11.699 | ------------------------------------------------------------------------------- NBONDS: found 7761 intra-atom interactions NBONDS: found 7721 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7727 intra-atom interactions NBONDS: found 7742 intra-atom interactions NBONDS: found 7733 intra-atom interactions NBONDS: found 7762 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5753.060 E(kin)=2638.597 temperature=1307.536 | | Etotal =3114.463 grad(E)=136.486 E(BOND)=929.842 E(ANGL)=1261.358 | | E(DIHE)=0.000 E(IMPR)=385.001 E(VDW )=297.405 E(CDIH)=10.839 | | E(NOE )=206.462 E(PLAN)=23.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.968545 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7762 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5783.386 E(kin)=2638.597 temperature=1307.536 | | Etotal =3144.789 grad(E)=136.497 E(BOND)=929.842 E(ANGL)=1261.358 | | E(DIHE)=0.000 E(IMPR)=385.001 E(VDW )=327.731 E(CDIH)=10.839 | | E(NOE )=206.462 E(PLAN)=23.557 | ------------------------------------------------------------------------------- NBONDS: found 7794 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7788 intra-atom interactions NBONDS: found 7799 intra-atom interactions NBONDS: found 7801 intra-atom interactions NBONDS: found 7796 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5515.171 E(kin)=2722.331 temperature=1349.030 | | Etotal =2792.840 grad(E)=130.568 E(BOND)=847.713 E(ANGL)=1196.329 | | E(DIHE)=0.000 E(IMPR)=288.391 E(VDW )=213.383 E(CDIH)=18.913 | | E(NOE )=206.198 E(PLAN)=21.913 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03772 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7842 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5535.653 E(kin)=2722.331 temperature=1349.030 | | Etotal =2813.322 grad(E)=130.573 E(BOND)=847.713 E(ANGL)=1196.329 | | E(DIHE)=0.000 E(IMPR)=288.391 E(VDW )=233.865 E(CDIH)=18.913 | | E(NOE )=206.198 E(PLAN)=21.913 | ------------------------------------------------------------------------------- NBONDS: found 7843 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7790 intra-atom interactions NBONDS: found 7797 intra-atom interactions NBONDS: found 7785 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5382.498 E(kin)=2593.538 temperature=1285.207 | | Etotal =2788.960 grad(E)=127.149 E(BOND)=780.950 E(ANGL)=1209.583 | | E(DIHE)=0.000 E(IMPR)=328.662 E(VDW )=231.271 E(CDIH)=18.897 | | E(NOE )=194.759 E(PLAN)=24.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.02817 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7803 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5404.705 E(kin)=2593.538 temperature=1285.207 | | Etotal =2811.167 grad(E)=127.157 E(BOND)=780.950 E(ANGL)=1209.583 | | E(DIHE)=0.000 E(IMPR)=328.662 E(VDW )=253.479 E(CDIH)=18.897 | | E(NOE )=194.759 E(PLAN)=24.837 | ------------------------------------------------------------------------------- NBONDS: found 7823 intra-atom interactions NBONDS: found 7798 intra-atom interactions NBONDS: found 7787 intra-atom interactions NBONDS: found 7758 intra-atom interactions NBONDS: found 7699 intra-atom interactions NBONDS: found 7723 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5284.769 E(kin)=2352.724 temperature=1165.873 | | Etotal =2932.045 grad(E)=134.966 E(BOND)=806.997 E(ANGL)=1203.717 | | E(DIHE)=0.000 E(IMPR)=357.529 E(VDW )=258.963 E(CDIH)=36.088 | | E(NOE )=253.105 E(PLAN)=15.646 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.971561 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7716 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5309.607 E(kin)=2352.724 temperature=1165.873 | | Etotal =2956.883 grad(E)=134.968 E(BOND)=806.997 E(ANGL)=1203.717 | | E(DIHE)=0.000 E(IMPR)=357.529 E(VDW )=283.801 E(CDIH)=36.088 | | E(NOE )=253.105 E(PLAN)=15.646 | ------------------------------------------------------------------------------- NBONDS: found 7690 intra-atom interactions NBONDS: found 7623 intra-atom interactions NBONDS: found 7599 intra-atom interactions NBONDS: found 7671 intra-atom interactions NBONDS: found 7661 intra-atom interactions NBONDS: found 7653 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5045.742 E(kin)=2348.935 temperature=1163.996 | | Etotal =2696.808 grad(E)=126.445 E(BOND)=793.503 E(ANGL)=1137.384 | | E(DIHE)=0.000 E(IMPR)=286.239 E(VDW )=256.670 E(CDIH)=3.598 | | E(NOE )=200.675 E(PLAN)=18.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01217 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7660 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5070.350 E(kin)=2348.935 temperature=1163.996 | | Etotal =2721.415 grad(E)=126.444 E(BOND)=793.503 E(ANGL)=1137.384 | | E(DIHE)=0.000 E(IMPR)=286.239 E(VDW )=281.277 E(CDIH)=3.598 | | E(NOE )=200.675 E(PLAN)=18.739 | ------------------------------------------------------------------------------- NBONDS: found 7602 intra-atom interactions NBONDS: found 7570 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7642 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4817.634 E(kin)=2318.799 temperature=1149.062 | | Etotal =2498.835 grad(E)=124.126 E(BOND)=698.211 E(ANGL)=1073.015 | | E(DIHE)=0.000 E(IMPR)=266.005 E(VDW )=273.869 E(CDIH)=16.001 | | E(NOE )=142.280 E(PLAN)=29.455 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.04460 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7630 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4844.084 E(kin)=2318.799 temperature=1149.062 | | Etotal =2525.285 grad(E)=124.134 E(BOND)=698.211 E(ANGL)=1073.015 | | E(DIHE)=0.000 E(IMPR)=266.005 E(VDW )=300.319 E(CDIH)=16.001 | | E(NOE )=142.280 E(PLAN)=29.455 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7563 intra-atom interactions NBONDS: found 7582 intra-atom interactions NBONDS: found 7579 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7594 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4601.304 E(kin)=2147.824 temperature=1064.337 | | Etotal =2453.480 grad(E)=119.902 E(BOND)=684.970 E(ANGL)=1028.249 | | E(DIHE)=0.000 E(IMPR)=259.483 E(VDW )=265.574 E(CDIH)=16.289 | | E(NOE )=169.893 E(PLAN)=29.022 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01365 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7584 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4626.692 E(kin)=2147.824 temperature=1064.337 | | Etotal =2478.867 grad(E)=119.915 E(BOND)=684.970 E(ANGL)=1028.249 | | E(DIHE)=0.000 E(IMPR)=259.483 E(VDW )=290.961 E(CDIH)=16.289 | | E(NOE )=169.893 E(PLAN)=29.022 | ------------------------------------------------------------------------------- NBONDS: found 7569 intra-atom interactions NBONDS: found 7546 intra-atom interactions NBONDS: found 7524 intra-atom interactions NBONDS: found 7503 intra-atom interactions NBONDS: found 7528 intra-atom interactions NBONDS: found 7510 intra-atom interactions NBONDS: found 7530 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4342.673 E(kin)=2056.006 temperature=1018.837 | | Etotal =2286.668 grad(E)=115.784 E(BOND)=656.436 E(ANGL)=996.818 | | E(DIHE)=0.000 E(IMPR)=227.234 E(VDW )=196.326 E(CDIH)=23.374 | | E(NOE )=168.542 E(PLAN)=17.937 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01884 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7528 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4359.630 E(kin)=2056.006 temperature=1018.837 | | Etotal =2303.624 grad(E)=115.795 E(BOND)=656.436 E(ANGL)=996.818 | | E(DIHE)=0.000 E(IMPR)=227.234 E(VDW )=213.283 E(CDIH)=23.374 | | E(NOE )=168.542 E(PLAN)=17.937 | ------------------------------------------------------------------------------- NBONDS: found 7483 intra-atom interactions NBONDS: found 7476 intra-atom interactions NBONDS: found 7507 intra-atom interactions NBONDS: found 7512 intra-atom interactions NBONDS: found 7522 intra-atom interactions NBONDS: found 7487 intra-atom interactions NBONDS: found 7508 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4137.233 E(kin)=1949.829 temperature=966.222 | | Etotal =2187.404 grad(E)=110.528 E(BOND)=602.485 E(ANGL)=909.366 | | E(DIHE)=0.000 E(IMPR)=260.105 E(VDW )=204.533 E(CDIH)=28.532 | | E(NOE )=164.883 E(PLAN)=17.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01708 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7523 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4155.213 E(kin)=1949.829 temperature=966.222 | | Etotal =2205.383 grad(E)=110.531 E(BOND)=602.485 E(ANGL)=909.366 | | E(DIHE)=0.000 E(IMPR)=260.105 E(VDW )=222.512 E(CDIH)=28.532 | | E(NOE )=164.883 E(PLAN)=17.500 | ------------------------------------------------------------------------------- NBONDS: found 7524 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7546 intra-atom interactions NBONDS: found 7535 intra-atom interactions NBONDS: found 7595 intra-atom interactions NBONDS: found 7633 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3997.652 E(kin)=1806.012 temperature=894.955 | | Etotal =2191.640 grad(E)=108.885 E(BOND)=590.490 E(ANGL)=870.793 | | E(DIHE)=0.000 E(IMPR)=229.921 E(VDW )=239.716 E(CDIH)=14.914 | | E(NOE )=228.027 E(PLAN)=17.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.994394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7678 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4019.074 E(kin)=1806.012 temperature=894.955 | | Etotal =2213.062 grad(E)=108.898 E(BOND)=590.490 E(ANGL)=870.793 | | E(DIHE)=0.000 E(IMPR)=229.921 E(VDW )=261.139 E(CDIH)=14.914 | | E(NOE )=228.027 E(PLAN)=17.778 | ------------------------------------------------------------------------------- NBONDS: found 7690 intra-atom interactions NBONDS: found 7662 intra-atom interactions NBONDS: found 7626 intra-atom interactions NBONDS: found 7651 intra-atom interactions NBONDS: found 7615 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3771.761 E(kin)=1737.422 temperature=860.966 | | Etotal =2034.339 grad(E)=107.808 E(BOND)=492.528 E(ANGL)=861.868 | | E(DIHE)=0.000 E(IMPR)=235.970 E(VDW )=210.546 E(CDIH)=34.638 | | E(NOE )=174.420 E(PLAN)=24.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01290 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7577 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3789.547 E(kin)=1737.422 temperature=860.966 | | Etotal =2052.125 grad(E)=107.810 E(BOND)=492.528 E(ANGL)=861.868 | | E(DIHE)=0.000 E(IMPR)=235.970 E(VDW )=228.333 E(CDIH)=34.638 | | E(NOE )=174.420 E(PLAN)=24.369 | ------------------------------------------------------------------------------- NBONDS: found 7546 intra-atom interactions NBONDS: found 7514 intra-atom interactions NBONDS: found 7515 intra-atom interactions NBONDS: found 7540 intra-atom interactions NBONDS: found 7513 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3553.905 E(kin)=1636.572 temperature=810.990 | | Etotal =1917.333 grad(E)=101.377 E(BOND)=496.178 E(ANGL)=831.556 | | E(DIHE)=0.000 E(IMPR)=224.111 E(VDW )=199.083 E(CDIH)=21.470 | | E(NOE )=129.989 E(PLAN)=14.945 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01374 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7467 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3570.787 E(kin)=1636.572 temperature=810.990 | | Etotal =1934.215 grad(E)=101.391 E(BOND)=496.178 E(ANGL)=831.556 | | E(DIHE)=0.000 E(IMPR)=224.111 E(VDW )=215.966 E(CDIH)=21.470 | | E(NOE )=129.989 E(PLAN)=14.945 | ------------------------------------------------------------------------------- NBONDS: found 7470 intra-atom interactions NBONDS: found 7501 intra-atom interactions NBONDS: found 7476 intra-atom interactions NBONDS: found 7511 intra-atom interactions NBONDS: found 7514 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3398.735 E(kin)=1521.745 temperature=754.088 | | Etotal =1876.991 grad(E)=100.503 E(BOND)=495.075 E(ANGL)=746.944 | | E(DIHE)=0.000 E(IMPR)=202.516 E(VDW )=216.774 E(CDIH)=35.834 | | E(NOE )=161.928 E(PLAN)=17.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00545 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7510 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3416.757 E(kin)=1521.745 temperature=754.088 | | Etotal =1895.012 grad(E)=100.508 E(BOND)=495.075 E(ANGL)=746.944 | | E(DIHE)=0.000 E(IMPR)=202.516 E(VDW )=234.796 E(CDIH)=35.834 | | E(NOE )=161.928 E(PLAN)=17.918 | ------------------------------------------------------------------------------- NBONDS: found 7472 intra-atom interactions NBONDS: found 7466 intra-atom interactions NBONDS: found 7483 intra-atom interactions NBONDS: found 7456 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3219.991 E(kin)=1419.113 temperature=703.230 | | Etotal =1800.878 grad(E)=96.203 E(BOND)=435.528 E(ANGL)=738.225 | | E(DIHE)=0.000 E(IMPR)=211.278 E(VDW )=207.579 E(CDIH)=24.102 | | E(NOE )=165.672 E(PLAN)=18.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00461 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7481 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3236.480 E(kin)=1419.113 temperature=703.230 | | Etotal =1817.367 grad(E)=96.211 E(BOND)=435.528 E(ANGL)=738.225 | | E(DIHE)=0.000 E(IMPR)=211.278 E(VDW )=224.068 E(CDIH)=24.102 | | E(NOE )=165.672 E(PLAN)=18.494 | ------------------------------------------------------------------------------- NBONDS: found 7537 intra-atom interactions NBONDS: found 7540 intra-atom interactions NBONDS: found 7535 intra-atom interactions NBONDS: found 7550 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3046.825 E(kin)=1344.429 temperature=666.221 | | Etotal =1702.396 grad(E)=90.125 E(BOND)=412.948 E(ANGL)=729.203 | | E(DIHE)=0.000 E(IMPR)=175.040 E(VDW )=212.640 E(CDIH)=14.755 | | E(NOE )=138.816 E(PLAN)=18.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.02496 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7545 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3063.000 E(kin)=1344.429 temperature=666.221 | | Etotal =1718.571 grad(E)=90.117 E(BOND)=412.948 E(ANGL)=729.203 | | E(DIHE)=0.000 E(IMPR)=175.040 E(VDW )=228.815 E(CDIH)=14.755 | | E(NOE )=138.816 E(PLAN)=18.994 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions NBONDS: found 7512 intra-atom interactions NBONDS: found 7503 intra-atom interactions NBONDS: found 7459 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2837.174 E(kin)=1212.782 temperature=600.984 | | Etotal =1624.392 grad(E)=91.482 E(BOND)=388.344 E(ANGL)=650.889 | | E(DIHE)=0.000 E(IMPR)=200.193 E(VDW )=173.536 E(CDIH)=21.871 | | E(NOE )=169.300 E(PLAN)=20.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.00164 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7466 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2850.233 E(kin)=1212.782 temperature=600.984 | | Etotal =1637.452 grad(E)=91.488 E(BOND)=388.344 E(ANGL)=650.889 | | E(DIHE)=0.000 E(IMPR)=200.193 E(VDW )=186.596 E(CDIH)=21.871 | | E(NOE )=169.300 E(PLAN)=20.258 | ------------------------------------------------------------------------------- NBONDS: found 7486 intra-atom interactions NBONDS: found 7499 intra-atom interactions NBONDS: found 7525 intra-atom interactions NBONDS: found 7530 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2623.679 E(kin)=1107.423 temperature=548.775 | | Etotal =1516.256 grad(E)=85.606 E(BOND)=357.919 E(ANGL)=623.882 | | E(DIHE)=0.000 E(IMPR)=164.590 E(VDW )=192.824 E(CDIH)=4.325 | | E(NOE )=151.663 E(PLAN)=21.053 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.997772 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7553 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2637.832 E(kin)=1107.423 temperature=548.775 | | Etotal =1530.409 grad(E)=85.620 E(BOND)=357.919 E(ANGL)=623.882 | | E(DIHE)=0.000 E(IMPR)=164.590 E(VDW )=206.976 E(CDIH)=4.325 | | E(NOE )=151.663 E(PLAN)=21.053 | ------------------------------------------------------------------------------- NBONDS: found 7608 intra-atom interactions NBONDS: found 7567 intra-atom interactions NBONDS: found 7593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2443.236 E(kin)=1003.392 temperature=497.223 | | Etotal =1439.844 grad(E)=83.571 E(BOND)=355.777 E(ANGL)=545.143 | | E(DIHE)=0.000 E(IMPR)=147.353 E(VDW )=199.889 E(CDIH)=16.499 | | E(NOE )=159.241 E(PLAN)=15.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.994445 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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)=2457.675 E(kin)=1003.392 temperature=497.223 | | Etotal =1454.283 grad(E)=83.577 E(BOND)=355.777 E(ANGL)=545.143 | | E(DIHE)=0.000 E(IMPR)=147.353 E(VDW )=214.328 E(CDIH)=16.499 | | E(NOE )=159.241 E(PLAN)=15.942 | ------------------------------------------------------------------------------- NBONDS: found 7588 intra-atom interactions NBONDS: found 7572 intra-atom interactions NBONDS: found 7587 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2253.998 E(kin)=937.810 temperature=464.724 | | Etotal =1316.188 grad(E)=76.787 E(BOND)=289.068 E(ANGL)=523.794 | | E(DIHE)=0.000 E(IMPR)=123.152 E(VDW )=216.226 E(CDIH)=4.543 | | E(NOE )=141.182 E(PLAN)=18.222 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03272 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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)=2269.916 E(kin)=937.810 temperature=464.724 | | Etotal =1332.106 grad(E)=76.806 E(BOND)=289.068 E(ANGL)=523.794 | | E(DIHE)=0.000 E(IMPR)=123.152 E(VDW )=232.144 E(CDIH)=4.543 | | E(NOE )=141.182 E(PLAN)=18.222 | ------------------------------------------------------------------------------- NBONDS: found 7559 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2069.045 E(kin)=803.836 temperature=398.335 | | Etotal =1265.208 grad(E)=74.372 E(BOND)=282.621 E(ANGL)=497.108 | | E(DIHE)=0.000 E(IMPR)=116.082 E(VDW )=209.842 E(CDIH)=14.766 | | E(NOE )=130.718 E(PLAN)=14.070 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 0.995837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7576 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2084.490 E(kin)=803.836 temperature=398.335 | | Etotal =1280.654 grad(E)=74.402 E(BOND)=282.621 E(ANGL)=497.108 | | E(DIHE)=0.000 E(IMPR)=116.082 E(VDW )=225.288 E(CDIH)=14.766 | | E(NOE )=130.718 E(PLAN)=14.070 | ------------------------------------------------------------------------------- NBONDS: found 7549 intra-atom interactions NBONDS: found 7551 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1891.393 E(kin)=729.193 temperature=361.346 | | Etotal =1162.200 grad(E)=67.851 E(BOND)=247.623 E(ANGL)=440.924 | | E(DIHE)=0.000 E(IMPR)=109.438 E(VDW )=213.526 E(CDIH)=16.450 | | E(NOE )=121.823 E(PLAN)=12.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.03242 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 7560 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1906.281 E(kin)=729.193 temperature=361.346 | | Etotal =1177.088 grad(E)=67.867 E(BOND)=247.623 E(ANGL)=440.924 | | E(DIHE)=0.000 E(IMPR)=109.438 E(VDW )=228.413 E(CDIH)=16.450 | | E(NOE )=121.823 E(PLAN)=12.417 | ------------------------------------------------------------------------------- NBONDS: found 7567 intra-atom interactions NBONDS: found 7562 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1692.730 E(kin)=613.334 temperature=303.933 | | Etotal =1079.395 grad(E)=64.484 E(BOND)=215.883 E(ANGL)=416.488 | | E(DIHE)=0.000 E(IMPR)=94.938 E(VDW )=204.676 E(CDIH)=13.853 | | E(NOE )=119.148 E(PLAN)=14.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/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 $CRITICAL set to 1.01311 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> evaluate ($bath=$bath - $tempstep) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10) then X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell drop=10 nstep=600 nprint=25 end POWELL: number of degrees of freedom= 2031 --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =565.904 grad(E)=9.364 E(BOND)=21.587 E(ANGL)=185.004 | | E(DIHE)=0.000 E(IMPR)=26.224 E(VDW )=207.726 E(CDIH)=10.374 | | E(NOE )=102.411 E(PLAN)=12.578 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =523.722 grad(E)=3.547 E(BOND)=16.201 E(ANGL)=168.417 | | E(DIHE)=0.000 E(IMPR)=21.025 E(VDW )=201.936 E(CDIH)=8.774 | | E(NOE )=95.435 E(PLAN)=11.934 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =511.143 grad(E)=3.510 E(BOND)=15.073 E(ANGL)=163.924 | | E(DIHE)=0.000 E(IMPR)=19.718 E(VDW )=194.815 E(CDIH)=9.276 | | E(NOE )=97.053 E(PLAN)=11.285 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =502.559 grad(E)=1.997 E(BOND)=13.955 E(ANGL)=160.988 | | E(DIHE)=0.000 E(IMPR)=18.165 E(VDW )=190.402 E(CDIH)=8.874 | | E(NOE )=99.705 E(PLAN)=10.470 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =496.968 grad(E)=2.224 E(BOND)=13.842 E(ANGL)=157.920 | | E(DIHE)=0.000 E(IMPR)=17.240 E(VDW )=187.818 E(CDIH)=8.801 | | E(NOE )=101.140 E(PLAN)=10.207 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =493.008 grad(E)=2.025 E(BOND)=13.693 E(ANGL)=155.004 | | E(DIHE)=0.000 E(IMPR)=16.834 E(VDW )=187.712 E(CDIH)=8.834 | | E(NOE )=100.732 E(PLAN)=10.198 | ------------------------------------------------------------------------------- NBONDS: found 7593 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =490.458 grad(E)=1.597 E(BOND)=13.729 E(ANGL)=153.312 | | E(DIHE)=0.000 E(IMPR)=16.481 E(VDW )=187.110 E(CDIH)=8.666 | | E(NOE )=100.991 E(PLAN)=10.168 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =488.033 grad(E)=1.615 E(BOND)=13.606 E(ANGL)=153.015 | | E(DIHE)=0.000 E(IMPR)=16.189 E(VDW )=185.461 E(CDIH)=9.214 | | E(NOE )=100.563 E(PLAN)=9.985 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =486.240 grad(E)=1.373 E(BOND)=13.611 E(ANGL)=152.971 | | E(DIHE)=0.000 E(IMPR)=16.005 E(VDW )=183.992 E(CDIH)=9.514 | | E(NOE )=100.241 E(PLAN)=9.906 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =484.764 grad(E)=1.233 E(BOND)=13.494 E(ANGL)=153.140 | | E(DIHE)=0.000 E(IMPR)=15.585 E(VDW )=183.134 E(CDIH)=9.679 | | E(NOE )=99.745 E(PLAN)=9.986 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =483.488 grad(E)=1.209 E(BOND)=13.388 E(ANGL)=152.817 | | E(DIHE)=0.000 E(IMPR)=15.223 E(VDW )=182.898 E(CDIH)=9.625 | | E(NOE )=99.510 E(PLAN)=10.027 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =482.170 grad(E)=1.237 E(BOND)=13.509 E(ANGL)=152.489 | | E(DIHE)=0.000 E(IMPR)=14.935 E(VDW )=182.592 E(CDIH)=9.376 | | E(NOE )=99.161 E(PLAN)=10.110 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =481.014 grad(E)=1.204 E(BOND)=13.381 E(ANGL)=152.743 | | E(DIHE)=0.000 E(IMPR)=14.797 E(VDW )=182.276 E(CDIH)=9.388 | | E(NOE )=98.205 E(PLAN)=10.224 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =479.848 grad(E)=1.104 E(BOND)=13.033 E(ANGL)=152.339 | | E(DIHE)=0.000 E(IMPR)=14.785 E(VDW )=182.561 E(CDIH)=9.378 | | E(NOE )=97.448 E(PLAN)=10.304 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =478.776 grad(E)=1.045 E(BOND)=13.215 E(ANGL)=152.452 | | E(DIHE)=0.000 E(IMPR)=14.698 E(VDW )=181.031 E(CDIH)=9.073 | | E(NOE )=97.943 E(PLAN)=10.365 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =477.746 grad(E)=1.115 E(BOND)=13.155 E(ANGL)=152.924 | | E(DIHE)=0.000 E(IMPR)=14.694 E(VDW )=180.380 E(CDIH)=8.967 | | E(NOE )=97.170 E(PLAN)=10.457 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =476.592 grad(E)=1.318 E(BOND)=13.132 E(ANGL)=152.650 | | E(DIHE)=0.000 E(IMPR)=14.827 E(VDW )=180.246 E(CDIH)=9.092 | | E(NOE )=96.194 E(PLAN)=10.451 | ------------------------------------------------------------------------------- NBONDS: found 7644 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =475.185 grad(E)=1.014 E(BOND)=13.145 E(ANGL)=151.662 | | E(DIHE)=0.000 E(IMPR)=14.401 E(VDW )=180.819 E(CDIH)=9.664 | | E(NOE )=95.073 E(PLAN)=10.421 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =473.992 grad(E)=1.143 E(BOND)=12.912 E(ANGL)=151.749 | | E(DIHE)=0.000 E(IMPR)=14.303 E(VDW )=181.384 E(CDIH)=9.619 | | E(NOE )=93.715 E(PLAN)=10.310 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =472.934 grad(E)=0.856 E(BOND)=12.651 E(ANGL)=151.627 | | E(DIHE)=0.000 E(IMPR)=14.527 E(VDW )=181.826 E(CDIH)=9.599 | | E(NOE )=92.376 E(PLAN)=10.328 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =472.100 grad(E)=0.885 E(BOND)=12.775 E(ANGL)=150.969 | | E(DIHE)=0.000 E(IMPR)=14.402 E(VDW )=180.890 E(CDIH)=9.818 | | E(NOE )=92.869 E(PLAN)=10.376 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =471.431 grad(E)=1.119 E(BOND)=12.891 E(ANGL)=150.602 | | E(DIHE)=0.000 E(IMPR)=14.422 E(VDW )=181.151 E(CDIH)=9.824 | | E(NOE )=92.163 E(PLAN)=10.378 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =470.765 grad(E)=0.909 E(BOND)=12.822 E(ANGL)=150.922 | | E(DIHE)=0.000 E(IMPR)=14.459 E(VDW )=180.792 E(CDIH)=9.901 | | E(NOE )=91.535 E(PLAN)=10.333 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =470.070 grad(E)=0.672 E(BOND)=12.832 E(ANGL)=150.851 | | E(DIHE)=0.000 E(IMPR)=14.386 E(VDW )=180.643 E(CDIH)=9.969 | | E(NOE )=91.104 E(PLAN)=10.285 | ------------------------------------------------------------------------------- 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= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.279084E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 117.888 110.500 7.388 7.399 445.032 (A 10 O4' |A 10 C1' |A 10 C2' ) 101.374 106.400 -5.026 4.318 561.212 (A 9 O3' |A 10 P |A 10 O5' ) 98.927 104.000 -5.073 6.534 833.356 (A 11 O4' |A 11 C4' |A 11 C3' ) 99.825 105.500 -5.675 5.506 561.212 (A 11 C1' |A 11 N9 |A 11 C8 ) 132.925 127.700 5.225 2.823 339.499 Number of violations greater 5.000: 5 RMS deviation= 0.831 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.831394 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 5.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.362 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.362285 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.274 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.274 E(NOE)= 7.495 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.739 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.261 E(NOE)= 6.807 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.252 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.252 E(NOE)= 6.341 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.386 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.386 E(NOE)= 14.921 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.779 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.221 E(NOE)= 4.879 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.306 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.306 E(NOE)= 9.339 ======================================== set-i-atoms A 13 ADE H3' set-j-atoms A 14 ADE H8 R= 3.224 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.224 E(NOE)= 4.999 NOEPRI: RMS diff. = 0.031, #(violat.> 0.2)= 7 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.031, #(viol.> 0.2)= 7 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.313326E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 7.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.449 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.448907 (real) X-PLOR>evaluate ($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 12.8321, angle 150.851, dihedral 0, improper 14.3855, NOE 91.1044, c-dihedral 9.96906, planar 10.2854, VdW 180.643, total 470.07 RMSD: bond 2.790835E-03, angle 0.831394, dihedral 0, improper 0.362285, NOE 3.133255E-02, c-dihedral 0.448907 Violations: bond 0, angle 5, dihedral 0, improper 0, NOE 7, c-dihedral 0 Handedness -1, enantiomer discrimination 31528.4:5963.22 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= 486.6541 s X-PLOR: entry time at 16:47:59 16-Aug-96 X-PLOR: exit time at 16:58:28 16-Aug-96