X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 19:35:12 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=59511.460144043 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 19:35:10 created by user: COOR>ATOM 1 P GUA 1 13.529 4.261 8.025 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.056 2.292 8.788 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 = 2.3948 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5980 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1640 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3979 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2596 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3587 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6366 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1890 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8443 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2652 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7299 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7131 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6860 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1902 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1597 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3414 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8957 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1000 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8586 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2368 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9081 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 14643 intra-atom interactions NBONDS: found 14706 intra-atom interactions NBONDS: found 14848 intra-atom interactions NBONDS: found 15034 intra-atom interactions NBONDS: found 15221 intra-atom interactions NBONDS: found 15435 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =119173.291 grad(E)=362.746 E(BOND)=15841.019 E(VDW )=11159.766 | | E(CDIH)=4614.898 E(NOE )=86905.311 E(PLAN)=652.295 | ------------------------------------------------------------------------------- NBONDS: found 15519 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15674 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66802.081 grad(E)=171.611 E(BOND)=4588.661 E(VDW )=8047.913 | | E(CDIH)=3356.303 E(NOE )=50406.553 E(PLAN)=402.651 | ------------------------------------------------------------------------------- NBONDS: found 15786 intra-atom interactions NBONDS: found 15870 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =48049.181 grad(E)=114.895 E(BOND)=2033.102 E(VDW )=5885.967 | | E(CDIH)=2876.426 E(NOE )=36972.950 E(PLAN)=280.736 | ------------------------------------------------------------------------------- NBONDS: found 15923 intra-atom interactions NBONDS: found 15887 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =37993.883 grad(E)=118.337 E(BOND)=2058.015 E(VDW )=4317.967 | | E(CDIH)=2562.509 E(NOE )=28752.091 E(PLAN)=303.300 | ------------------------------------------------------------------------------- NBONDS: found 15860 intra-atom interactions NBONDS: found 15815 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =31998.737 grad(E)=85.363 E(BOND)=1298.380 E(VDW )=3293.117 | | E(CDIH)=2480.658 E(NOE )=24630.788 E(PLAN)=295.794 | ------------------------------------------------------------------------------- NBONDS: found 15742 intra-atom interactions NBONDS: found 15610 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =28456.611 grad(E)=79.184 E(BOND)=1013.144 E(VDW )=2900.749 | | E(CDIH)=2399.443 E(NOE )=21893.257 E(PLAN)=250.018 | ------------------------------------------------------------------------------- NBONDS: found 15501 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =25159.813 grad(E)=111.905 E(BOND)=1089.913 E(VDW )=2487.656 | | E(CDIH)=2379.946 E(NOE )=18967.611 E(PLAN)=234.686 | ------------------------------------------------------------------------------- NBONDS: found 15461 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =22213.325 grad(E)=59.372 E(BOND)=671.221 E(VDW )=2083.806 | | E(CDIH)=2051.017 E(NOE )=17152.005 E(PLAN)=255.275 | ------------------------------------------------------------------------------- NBONDS: found 15421 intra-atom interactions NBONDS: found 15379 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =19632.266 grad(E)=50.550 E(BOND)=558.286 E(VDW )=1728.368 | | E(CDIH)=1754.360 E(NOE )=15337.897 E(PLAN)=253.356 | ------------------------------------------------------------------------------- NBONDS: found 15375 intra-atom interactions NBONDS: found 15338 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0011 ----------------------- | Etotal =36783.384 grad(E)=439.637 E(BOND)=15913.931 E(VDW )=2324.971 | | E(CDIH)=2447.640 E(NOE )=15845.288 E(PLAN)=251.553 | ------------------------------------------------------------------------------- NBONDS: found 15371 intra-atom interactions NBONDS: found 15368 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =17270.098 grad(E)=48.811 E(BOND)=444.729 E(VDW )=1317.208 | | E(CDIH)=1621.794 E(NOE )=13648.722 E(PLAN)=237.645 | ------------------------------------------------------------------------------- NBONDS: found 15321 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =15705.482 grad(E)=44.432 E(BOND)=380.736 E(VDW )=1140.627 | | E(CDIH)=1387.017 E(NOE )=12596.938 E(PLAN)=200.164 | ------------------------------------------------------------------------------- NBONDS: found 15269 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15035.217 grad(E)=33.901 E(BOND)=314.167 E(VDW )=1132.649 | | E(CDIH)=1370.572 E(NOE )=12050.137 E(PLAN)=167.691 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15157.228 grad(E)=43.286 E(BOND)=308.966 E(VDW )=1131.986 | | E(CDIH)=1504.365 E(NOE )=12044.476 E(PLAN)=167.435 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =15023.054 grad(E)=32.872 E(BOND)=309.156 E(VDW )=1132.010 | | E(CDIH)=1369.754 E(NOE )=12044.689 E(PLAN)=167.445 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =15023.042 grad(E)=32.871 E(BOND)=309.151 E(VDW )=1132.010 | | E(CDIH)=1369.753 E(NOE )=12044.684 E(PLAN)=167.444 | ------------------------------------------------------------------------------- %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 15200 intra-atom interactions NBONDS: found 15148 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109749.094 grad(E)=395.234 E(BOND)=15097.523 E(ANGL)=72080.116 | | E(VDW )=3004.444 E(CDIH)=3186.905 E(NOE )=16054.919 E(PLAN)=325.188 | ------------------------------------------------------------------------------- NBONDS: found 15096 intra-atom interactions NBONDS: found 15088 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71587.297 grad(E)=235.371 E(BOND)=5423.014 E(ANGL)=37953.173 | | E(VDW )=3325.982 E(CDIH)=3749.617 E(NOE )=20774.872 E(PLAN)=360.638 | ------------------------------------------------------------------------------- NBONDS: found 15028 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59345.208 grad(E)=129.827 E(BOND)=3048.667 E(ANGL)=27242.246 | | E(VDW )=3186.492 E(CDIH)=3735.767 E(NOE )=21718.519 E(PLAN)=413.517 | ------------------------------------------------------------------------------- NBONDS: found 14884 intra-atom interactions NBONDS: found 14788 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52614.931 grad(E)=82.635 E(BOND)=2652.084 E(ANGL)=22758.996 | | E(VDW )=2677.811 E(CDIH)=3615.561 E(NOE )=20452.799 E(PLAN)=457.680 | ------------------------------------------------------------------------------- NBONDS: found 14710 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48627.698 grad(E)=79.745 E(BOND)=2081.582 E(ANGL)=19972.508 | | E(VDW )=2462.957 E(CDIH)=3604.023 E(NOE )=20044.610 E(PLAN)=462.018 | ------------------------------------------------------------------------------- NBONDS: found 14614 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =46050.506 grad(E)=79.732 E(BOND)=2000.927 E(ANGL)=18243.407 | | E(VDW )=2497.656 E(CDIH)=3443.034 E(NOE )=19403.127 E(PLAN)=462.355 | ------------------------------------------------------------------------------- NBONDS: found 14492 intra-atom interactions NBONDS: found 14414 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =43371.623 grad(E)=66.710 E(BOND)=1846.081 E(ANGL)=16264.842 | | E(VDW )=2503.158 E(CDIH)=3385.739 E(NOE )=18915.181 E(PLAN)=456.622 | ------------------------------------------------------------------------------- NBONDS: found 14322 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =41630.013 grad(E)=51.645 E(BOND)=1645.542 E(ANGL)=15218.840 | | E(VDW )=2470.174 E(CDIH)=3451.347 E(NOE )=18392.560 E(PLAN)=451.550 | ------------------------------------------------------------------------------- NBONDS: found 14287 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =40042.353 grad(E)=51.751 E(BOND)=1711.576 E(ANGL)=14374.025 | | E(VDW )=2168.474 E(CDIH)=3414.999 E(NOE )=17926.531 E(PLAN)=446.749 | ------------------------------------------------------------------------------- NBONDS: found 14200 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38675.834 grad(E)=52.945 E(BOND)=1536.653 E(ANGL)=13456.120 | | E(VDW )=1889.846 E(CDIH)=3474.590 E(NOE )=17879.008 E(PLAN)=439.617 | ------------------------------------------------------------------------------- NBONDS: found 14095 intra-atom interactions NBONDS: found 14039 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36900.300 grad(E)=53.130 E(BOND)=1561.081 E(ANGL)=11626.441 | | E(VDW )=1807.010 E(CDIH)=3573.585 E(NOE )=17911.068 E(PLAN)=421.116 | ------------------------------------------------------------------------------- NBONDS: found 14024 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35600.134 grad(E)=38.867 E(BOND)=1601.253 E(ANGL)=11000.411 | | E(VDW )=1659.052 E(CDIH)=3481.592 E(NOE )=17448.558 E(PLAN)=409.268 | ------------------------------------------------------------------------------- NBONDS: found 13981 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34504.437 grad(E)=35.477 E(BOND)=1358.722 E(ANGL)=10468.757 | | E(VDW )=1562.703 E(CDIH)=3476.344 E(NOE )=17240.519 E(PLAN)=397.392 | ------------------------------------------------------------------------------- NBONDS: found 13865 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33817.790 grad(E)=27.800 E(BOND)=1315.139 E(ANGL)=10125.324 | | E(VDW )=1472.128 E(CDIH)=3501.446 E(NOE )=17008.096 E(PLAN)=395.656 | ------------------------------------------------------------------------------- NBONDS: found 13749 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33071.047 grad(E)=35.691 E(BOND)=1334.310 E(ANGL)=9612.446 | | E(VDW )=1424.698 E(CDIH)=3465.651 E(NOE )=16843.305 E(PLAN)=390.637 | ------------------------------------------------------------------------------- NBONDS: found 13660 intra-atom interactions NBONDS: found 13553 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32339.871 grad(E)=33.738 E(BOND)=1322.492 E(ANGL)=9121.383 | | E(VDW )=1354.011 E(CDIH)=3423.130 E(NOE )=16723.551 E(PLAN)=395.304 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31657.388 grad(E)=34.009 E(BOND)=1229.925 E(ANGL)=8969.487 | | E(VDW )=1238.109 E(CDIH)=3253.097 E(NOE )=16554.808 E(PLAN)=411.962 | ------------------------------------------------------------------------------- NBONDS: found 13469 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30996.648 grad(E)=33.717 E(BOND)=1225.185 E(ANGL)=8541.823 | | E(VDW )=1201.922 E(CDIH)=3188.222 E(NOE )=16418.897 E(PLAN)=420.599 | ------------------------------------------------------------------------------- NBONDS: found 13345 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30431.144 grad(E)=33.563 E(BOND)=1139.966 E(ANGL)=8322.148 | | E(VDW )=1127.787 E(CDIH)=3201.942 E(NOE )=16211.704 E(PLAN)=427.597 | ------------------------------------------------------------------------------- NBONDS: found 13236 intra-atom interactions NBONDS: found 13137 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29811.380 grad(E)=38.494 E(BOND)=1148.475 E(ANGL)=8119.947 | | E(VDW )=1062.046 E(CDIH)=3174.563 E(NOE )=15874.449 E(PLAN)=431.900 | ------------------------------------------------------------------------------- NBONDS: found 13040 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29232.961 grad(E)=29.414 E(BOND)=1069.636 E(ANGL)=7912.220 | | E(VDW )=1078.102 E(CDIH)=3158.145 E(NOE )=15581.616 E(PLAN)=433.242 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28726.655 grad(E)=27.773 E(BOND)=1057.180 E(ANGL)=7675.600 | | E(VDW )=1034.055 E(CDIH)=3096.858 E(NOE )=15419.685 E(PLAN)=443.277 | ------------------------------------------------------------------------------- NBONDS: found 12987 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28254.611 grad(E)=24.493 E(BOND)=1015.427 E(ANGL)=7557.357 | | E(VDW )=999.249 E(CDIH)=2968.192 E(NOE )=15288.631 E(PLAN)=425.755 | ------------------------------------------------------------------------------- NBONDS: found 13000 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27741.852 grad(E)=28.771 E(BOND)=989.063 E(ANGL)=7489.723 | | E(VDW )=930.105 E(CDIH)=2833.672 E(NOE )=15089.395 E(PLAN)=409.895 | ------------------------------------------------------------------------------- NBONDS: found 12950 intra-atom interactions NBONDS: found 12889 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27129.922 grad(E)=34.618 E(BOND)=941.467 E(ANGL)=7383.936 | | E(VDW )=872.650 E(CDIH)=2704.536 E(NOE )=14828.776 E(PLAN)=398.557 | ------------------------------------------------------------------------------- NBONDS: found 12818 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =26239.864 grad(E)=39.939 E(BOND)=913.419 E(ANGL)=7228.764 | | E(VDW )=822.760 E(CDIH)=2474.973 E(NOE )=14401.011 E(PLAN)=398.937 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25579.613 grad(E)=30.092 E(BOND)=882.717 E(ANGL)=7080.403 | | E(VDW )=806.109 E(CDIH)=2423.645 E(NOE )=13984.475 E(PLAN)=402.265 | ------------------------------------------------------------------------------- NBONDS: found 12778 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25011.152 grad(E)=27.314 E(BOND)=867.068 E(ANGL)=6833.516 | | E(VDW )=771.224 E(CDIH)=2388.176 E(NOE )=13732.168 E(PLAN)=419.000 | ------------------------------------------------------------------------------- NBONDS: found 12708 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24565.824 grad(E)=25.197 E(BOND)=871.335 E(ANGL)=6720.173 | | E(VDW )=703.310 E(CDIH)=2281.906 E(NOE )=13570.476 E(PLAN)=418.623 | ------------------------------------------------------------------------------- NBONDS: found 12681 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24091.884 grad(E)=27.389 E(BOND)=886.545 E(ANGL)=6478.298 | | E(VDW )=642.380 E(CDIH)=2228.117 E(NOE )=13454.001 E(PLAN)=402.543 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.207794715E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.40966 -0.12713 0.09701 ang. mom. [amu A/ps] : 102835.59505 -38995.54654-118075.84797 kin. ener. [Kcal/mol] : 15.64591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 12643 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36364.794 E(kin)=5935.963 temperature=2941.519 | | Etotal =30428.832 grad(E)=84.816 E(BOND)=88.655 E(ANGL)=647.830 | | E(DIHE)=0.000 E(IMPR)=12965.306 E(VDW )=642.380 E(CDIH)=2228.117 | | E(NOE )=13454.001 E(PLAN)=402.543 | ------------------------------------------------------------------------------- NBONDS: found 12639 intra-atom interactions NBONDS: found 12611 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12441 intra-atom interactions NBONDS: found 12380 intra-atom interactions NBONDS: found 12358 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12365 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12253 intra-atom interactions NBONDS: found 12219 intra-atom interactions NBONDS: found 12221 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32406.194 E(kin)=7638.826 temperature=3785.359 | | Etotal =24767.368 grad(E)=71.108 E(BOND)=2706.028 E(ANGL)=4797.888 | | E(DIHE)=0.000 E(IMPR)=7518.193 E(VDW )=373.218 E(CDIH)=1406.962 | | E(NOE )=7683.039 E(PLAN)=282.041 | ------------------------------------------------------------------------------- NBONDS: found 12222 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12190 intra-atom interactions NBONDS: found 12114 intra-atom interactions NBONDS: found 12056 intra-atom interactions NBONDS: found 11998 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11807 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11702 intra-atom interactions NBONDS: found 11657 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29649.483 E(kin)=6565.438 temperature=3253.450 | | Etotal =23084.045 grad(E)=66.179 E(BOND)=2918.494 E(ANGL)=4409.506 | | E(DIHE)=0.000 E(IMPR)=7226.904 E(VDW )=462.261 E(CDIH)=1265.277 | | E(NOE )=6634.662 E(PLAN)=166.942 | ------------------------------------------------------------------------------- NBONDS: found 11620 intra-atom interactions NBONDS: found 11546 intra-atom interactions NBONDS: found 11412 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11237 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11021 intra-atom interactions NBONDS: found 11057 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28419.874 E(kin)=6493.529 temperature=3217.816 | | Etotal =21926.345 grad(E)=66.007 E(BOND)=2559.451 E(ANGL)=4169.250 | | E(DIHE)=0.000 E(IMPR)=7195.982 E(VDW )=148.854 E(CDIH)=1334.903 | | E(NOE )=6296.460 E(PLAN)=221.445 | ------------------------------------------------------------------------------- NBONDS: found 11025 intra-atom interactions NBONDS: found 10964 intra-atom interactions NBONDS: found 10929 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10866 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10833 intra-atom interactions NBONDS: found 10815 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10787 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27206.115 E(kin)=6024.413 temperature=2985.349 | | Etotal =21181.703 grad(E)=64.489 E(BOND)=2663.657 E(ANGL)=4352.764 | | E(DIHE)=0.000 E(IMPR)=6743.163 E(VDW )=144.555 E(CDIH)=1343.826 | | E(NOE )=5719.726 E(PLAN)=214.012 | ------------------------------------------------------------------------------- NBONDS: found 10772 intra-atom interactions NBONDS: found 10751 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10743 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10714 intra-atom interactions NBONDS: found 10739 intra-atom interactions NBONDS: found 10764 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26237.541 E(kin)=5936.887 temperature=2941.977 | | Etotal =20300.655 grad(E)=68.692 E(BOND)=2578.964 E(ANGL)=4082.588 | | E(DIHE)=0.000 E(IMPR)=6303.004 E(VDW )=246.489 E(CDIH)=1052.462 | | E(NOE )=5817.706 E(PLAN)=219.442 | ------------------------------------------------------------------------------- NBONDS: found 10771 intra-atom interactions NBONDS: found 10747 intra-atom interactions NBONDS: found 10716 intra-atom interactions NBONDS: found 10735 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10768 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10792 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10877 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25458.400 E(kin)=6144.545 temperature=3044.880 | | Etotal =19313.855 grad(E)=64.526 E(BOND)=2504.794 E(ANGL)=4096.674 | | E(DIHE)=0.000 E(IMPR)=5986.209 E(VDW )=250.944 E(CDIH)=1065.793 | | E(NOE )=5255.886 E(PLAN)=153.555 | ------------------------------------------------------------------------------- NBONDS: found 10958 intra-atom interactions NBONDS: found 10966 intra-atom interactions NBONDS: found 10947 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 10973 intra-atom interactions NBONDS: found 11009 intra-atom interactions NBONDS: found 10954 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 10958 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24841.385 E(kin)=6260.751 temperature=3102.465 | | Etotal =18580.634 grad(E)=62.192 E(BOND)=2254.465 E(ANGL)=3825.172 | | E(DIHE)=0.000 E(IMPR)=6125.483 E(VDW )=282.746 E(CDIH)=928.663 | | E(NOE )=5004.680 E(PLAN)=159.426 | ------------------------------------------------------------------------------- NBONDS: found 10975 intra-atom interactions NBONDS: found 10978 intra-atom interactions NBONDS: found 11007 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 11000 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 10991 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36859.962 E(kin)=6211.049 temperature=3077.835 | | Etotal =30648.913 grad(E)=117.144 E(BOND)=4502.728 E(ANGL)=7360.806 | | E(DIHE)=0.000 E(IMPR)=12575.982 E(VDW )=218.653 E(CDIH)=906.185 | | E(NOE )=4864.493 E(PLAN)=220.066 | ------------------------------------------------------------------------------- NBONDS: found 10976 intra-atom interactions NBONDS: found 10966 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10969 intra-atom interactions NBONDS: found 10961 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10956 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32710.540 E(kin)=6214.132 temperature=3079.363 | | Etotal =26496.408 grad(E)=96.401 E(BOND)=2781.907 E(ANGL)=5200.623 | | E(DIHE)=0.000 E(IMPR)=10948.695 E(VDW )=337.432 E(CDIH)=1181.923 | | E(NOE )=5798.572 E(PLAN)=247.255 | ------------------------------------------------------------------------------- NBONDS: found 10879 intra-atom interactions NBONDS: found 10904 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10965 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11009 intra-atom interactions NBONDS: found 11005 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31852.505 E(kin)=6446.737 temperature=3194.629 | | Etotal =25405.767 grad(E)=86.497 E(BOND)=2710.013 E(ANGL)=4861.618 | | E(DIHE)=0.000 E(IMPR)=10665.156 E(VDW )=344.931 E(CDIH)=1019.834 | | E(NOE )=5608.440 E(PLAN)=195.775 | ------------------------------------------------------------------------------- NBONDS: found 11000 intra-atom interactions NBONDS: found 11023 intra-atom interactions NBONDS: found 10984 intra-atom interactions NBONDS: found 11043 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11047 intra-atom interactions NBONDS: found 11031 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31371.732 E(kin)=5876.002 temperature=2911.806 | | Etotal =25495.730 grad(E)=94.855 E(BOND)=2857.727 E(ANGL)=4644.867 | | E(DIHE)=0.000 E(IMPR)=10851.404 E(VDW )=298.808 E(CDIH)=1139.288 | | E(NOE )=5533.998 E(PLAN)=169.637 | ------------------------------------------------------------------------------- NBONDS: found 11082 intra-atom interactions NBONDS: found 11063 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11322 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31573.716 E(kin)=6206.823 temperature=3075.741 | | Etotal =25366.893 grad(E)=90.264 E(BOND)=2716.142 E(ANGL)=4659.483 | | E(DIHE)=0.000 E(IMPR)=10685.582 E(VDW )=340.202 E(CDIH)=1203.166 | | E(NOE )=5551.573 E(PLAN)=210.745 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11367 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11485 intra-atom interactions NBONDS: found 11527 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11635 intra-atom interactions NBONDS: found 11640 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31243.525 E(kin)=5904.788 temperature=2926.070 | | Etotal =25338.738 grad(E)=89.661 E(BOND)=2409.775 E(ANGL)=5107.276 | | E(DIHE)=0.000 E(IMPR)=10567.143 E(VDW )=500.171 E(CDIH)=1196.889 | | E(NOE )=5328.884 E(PLAN)=228.600 | ------------------------------------------------------------------------------- NBONDS: found 11727 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11847 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11820 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31131.170 E(kin)=5895.072 temperature=2921.256 | | Etotal =25236.097 grad(E)=91.109 E(BOND)=2640.944 E(ANGL)=4818.196 | | E(DIHE)=0.000 E(IMPR)=10890.930 E(VDW )=390.617 E(CDIH)=1189.113 | | E(NOE )=5105.809 E(PLAN)=200.489 | ------------------------------------------------------------------------------- NBONDS: found 11881 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11906 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11969 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11993 intra-atom interactions NBONDS: found 11982 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11991 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32311.215 E(kin)=6314.031 temperature=3128.868 | | Etotal =25997.184 grad(E)=94.151 E(BOND)=3149.515 E(ANGL)=4972.109 | | E(DIHE)=0.000 E(IMPR)=10521.553 E(VDW )=441.942 E(CDIH)=1111.975 | | E(NOE )=5600.502 E(PLAN)=199.588 | ------------------------------------------------------------------------------- NBONDS: found 11991 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11864 intra-atom interactions NBONDS: found 11845 intra-atom interactions NBONDS: found 11831 intra-atom interactions NBONDS: found 11840 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 11876 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=42292.568 E(kin)=6322.859 temperature=3133.242 | | Etotal =35969.709 grad(E)=109.930 E(BOND)=2335.067 E(ANGL)=4573.923 | | E(DIHE)=0.000 E(IMPR)=21787.915 E(VDW )=321.077 E(CDIH)=1032.339 | | E(NOE )=5757.524 E(PLAN)=161.863 | ------------------------------------------------------------------------------- NBONDS: found 11832 intra-atom interactions NBONDS: found 11822 intra-atom interactions NBONDS: found 11841 intra-atom interactions NBONDS: found 11866 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11852 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 11992 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 12033 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36362.734 E(kin)=7737.817 temperature=3834.413 | | Etotal =28624.917 grad(E)=95.511 E(BOND)=3728.370 E(ANGL)=8483.623 | | E(DIHE)=0.000 E(IMPR)=7549.508 E(VDW )=389.345 E(CDIH)=1530.398 | | E(NOE )=6599.496 E(PLAN)=344.177 | ------------------------------------------------------------------------------- NBONDS: found 12030 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12110 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12225 intra-atom interactions NBONDS: found 12251 intra-atom interactions NBONDS: found 12264 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12288 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12331 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12366 intra-atom interactions NBONDS: found 12339 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12369 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=37850.842 E(kin)=10085.994 temperature=4998.034 | | Etotal =27764.848 grad(E)=135.832 E(BOND)=4903.058 E(ANGL)=8620.460 | | E(DIHE)=0.000 E(IMPR)=4076.921 E(VDW )=429.301 E(CDIH)=2236.313 | | E(NOE )=7299.769 E(PLAN)=199.027 | ------------------------------------------------------------------------------- NBONDS: found 12415 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12389 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12389 intra-atom interactions NBONDS: found 12392 intra-atom interactions NBONDS: found 12394 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12383 intra-atom interactions NBONDS: found 12397 intra-atom interactions NBONDS: found 12409 intra-atom interactions NBONDS: found 12444 intra-atom interactions NBONDS: found 12496 intra-atom interactions NBONDS: found 12477 intra-atom interactions NBONDS: found 12571 intra-atom interactions NBONDS: found 12583 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31129.818 E(kin)=7390.739 temperature=3662.421 | | Etotal =23739.079 grad(E)=104.910 E(BOND)=3036.536 E(ANGL)=8285.548 | | E(DIHE)=0.000 E(IMPR)=2252.572 E(VDW )=444.162 E(CDIH)=1829.816 | | E(NOE )=7562.385 E(PLAN)=328.059 | ------------------------------------------------------------------------------- NBONDS: found 12647 intra-atom interactions NBONDS: found 12652 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12669 intra-atom interactions NBONDS: found 12682 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12666 intra-atom interactions NBONDS: found 12662 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12656 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12661 intra-atom interactions NBONDS: found 12681 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12743 intra-atom interactions NBONDS: found 12751 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12792 intra-atom interactions NBONDS: found 12816 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12899 intra-atom interactions NBONDS: found 12901 intra-atom interactions NBONDS: found 12901 intra-atom interactions NBONDS: found 12890 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12889 intra-atom interactions NBONDS: found 12882 intra-atom interactions NBONDS: found 12905 intra-atom interactions NBONDS: found 12937 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33423.321 E(kin)=8117.893 temperature=4022.757 | | Etotal =25305.427 grad(E)=125.151 E(BOND)=4048.950 E(ANGL)=7577.861 | | E(DIHE)=0.000 E(IMPR)=3110.134 E(VDW )=456.424 E(CDIH)=1977.898 | | E(NOE )=7897.320 E(PLAN)=236.841 | ------------------------------------------------------------------------------- NBONDS: found 12937 intra-atom interactions NBONDS: found 12955 intra-atom interactions NBONDS: found 12965 intra-atom interactions NBONDS: found 12971 intra-atom interactions NBONDS: found 12997 intra-atom interactions NBONDS: found 13015 intra-atom interactions NBONDS: found 12998 intra-atom interactions NBONDS: found 13016 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13114 intra-atom interactions NBONDS: found 13109 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13137 intra-atom interactions NBONDS: found 13146 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13190 intra-atom interactions NBONDS: found 13191 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29365.167 E(kin)=7303.412 temperature=3619.148 | | Etotal =22061.755 grad(E)=110.368 E(BOND)=3399.709 E(ANGL)=7244.446 | | E(DIHE)=0.000 E(IMPR)=2167.992 E(VDW )=462.957 E(CDIH)=1602.358 | | E(NOE )=6924.406 E(PLAN)=259.886 | ------------------------------------------------------------------------------- NBONDS: found 13203 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13219 intra-atom interactions NBONDS: found 13240 intra-atom interactions NBONDS: found 13255 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13311 intra-atom interactions NBONDS: found 13333 intra-atom interactions NBONDS: found 13384 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13359 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13329 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13354 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13333 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31621.374 E(kin)=7140.251 temperature=3538.294 | | Etotal =24481.123 grad(E)=114.850 E(BOND)=4518.454 E(ANGL)=7375.876 | | E(DIHE)=0.000 E(IMPR)=2977.888 E(VDW )=479.182 E(CDIH)=1804.229 | | E(NOE )=7058.130 E(PLAN)=267.364 | ------------------------------------------------------------------------------- NBONDS: found 13321 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13342 intra-atom interactions NBONDS: found 13342 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13376 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13374 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13400 intra-atom interactions NBONDS: found 13426 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13438 intra-atom interactions NBONDS: found 13443 intra-atom interactions NBONDS: found 13418 intra-atom interactions NBONDS: found 13426 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13465 intra-atom interactions NBONDS: found 13458 intra-atom interactions NBONDS: found 13455 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13471 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13508 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31183.288 E(kin)=8324.545 temperature=4125.162 | | Etotal =22858.742 grad(E)=123.733 E(BOND)=4155.866 E(ANGL)=6870.843 | | E(DIHE)=0.000 E(IMPR)=2290.238 E(VDW )=483.891 E(CDIH)=1745.871 | | E(NOE )=7012.688 E(PLAN)=299.347 | ------------------------------------------------------------------------------- NBONDS: found 13526 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13532 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13547 intra-atom interactions NBONDS: found 13576 intra-atom interactions NBONDS: found 13567 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13566 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 12267 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=44095.182 E(kin)=7707.812 temperature=3819.544 | | Etotal =36387.371 grad(E)=274.064 E(BOND)=6624.396 E(ANGL)=13989.650 | | E(DIHE)=0.000 E(IMPR)=6510.001 E(VDW )=89.165 E(CDIH)=1764.006 | | E(NOE )=7147.200 E(PLAN)=262.953 | ------------------------------------------------------------------------------- NBONDS: found 12281 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12296 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12362 intra-atom interactions NBONDS: found 12355 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12361 intra-atom interactions NBONDS: found 12364 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12384 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12417 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12400 intra-atom interactions NBONDS: found 12457 intra-atom interactions NBONDS: found 12435 intra-atom interactions NBONDS: found 12425 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34416.003 E(kin)=7013.822 temperature=3475.643 | | Etotal =27402.181 grad(E)=163.736 E(BOND)=3346.459 E(ANGL)=9687.712 | | E(DIHE)=0.000 E(IMPR)=2315.645 E(VDW )=97.612 E(CDIH)=1854.024 | | E(NOE )=9774.633 E(PLAN)=326.095 | ------------------------------------------------------------------------------- NBONDS: found 12449 intra-atom interactions NBONDS: found 12446 intra-atom interactions NBONDS: found 12487 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12505 intra-atom interactions NBONDS: found 12507 intra-atom interactions NBONDS: found 12547 intra-atom interactions NBONDS: found 12558 intra-atom interactions NBONDS: found 12573 intra-atom interactions NBONDS: found 12604 intra-atom interactions NBONDS: found 12600 intra-atom interactions NBONDS: found 12597 intra-atom interactions NBONDS: found 12578 intra-atom interactions NBONDS: found 12591 intra-atom interactions NBONDS: found 12599 intra-atom interactions NBONDS: found 12649 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12722 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32519.257 E(kin)=6163.692 temperature=3054.368 | | Etotal =26355.565 grad(E)=147.075 E(BOND)=3679.036 E(ANGL)=8713.589 | | E(DIHE)=0.000 E(IMPR)=1689.376 E(VDW )=100.178 E(CDIH)=1903.360 | | E(NOE )=9923.912 E(PLAN)=346.114 | ------------------------------------------------------------------------------- NBONDS: found 12701 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12732 intra-atom interactions NBONDS: found 12721 intra-atom interactions NBONDS: found 12714 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12727 intra-atom interactions NBONDS: found 12728 intra-atom interactions NBONDS: found 12730 intra-atom interactions NBONDS: found 12729 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12747 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12742 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12787 intra-atom interactions NBONDS: found 12791 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12818 intra-atom interactions NBONDS: found 12847 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12836 intra-atom interactions NBONDS: found 12833 intra-atom interactions NBONDS: found 12826 intra-atom interactions NBONDS: found 12842 intra-atom interactions NBONDS: found 12842 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12913 intra-atom interactions NBONDS: found 12947 intra-atom interactions NBONDS: found 12971 intra-atom interactions NBONDS: found 13018 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35576.612 E(kin)=8612.121 temperature=4267.668 | | Etotal =26964.491 grad(E)=163.279 E(BOND)=4207.973 E(ANGL)=7481.200 | | E(DIHE)=0.000 E(IMPR)=2255.067 E(VDW )=103.735 E(CDIH)=2174.884 | | E(NOE )=10460.342 E(PLAN)=281.289 | ------------------------------------------------------------------------------- NBONDS: found 13001 intra-atom interactions NBONDS: found 13006 intra-atom interactions NBONDS: found 13030 intra-atom interactions NBONDS: found 13032 intra-atom interactions NBONDS: found 13057 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13054 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13135 intra-atom interactions NBONDS: found 13141 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13176 intra-atom interactions NBONDS: found 13217 intra-atom interactions NBONDS: found 13242 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13272 intra-atom interactions NBONDS: found 13303 intra-atom interactions NBONDS: found 13291 intra-atom interactions NBONDS: found 13262 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13228 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30495.654 E(kin)=6518.823 temperature=3230.350 | | Etotal =23976.832 grad(E)=178.333 E(BOND)=3216.122 E(ANGL)=7123.871 | | E(DIHE)=0.000 E(IMPR)=2187.818 E(VDW )=107.954 E(CDIH)=1691.108 | | E(NOE )=9407.398 E(PLAN)=242.561 | ------------------------------------------------------------------------------- NBONDS: found 13200 intra-atom interactions NBONDS: found 13180 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13174 intra-atom interactions NBONDS: found 13198 intra-atom interactions NBONDS: found 13241 intra-atom interactions NBONDS: found 13217 intra-atom interactions NBONDS: found 13293 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13279 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13215 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13173 intra-atom interactions NBONDS: found 13153 intra-atom interactions NBONDS: found 13170 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13174 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31231.228 E(kin)=5494.949 temperature=2722.978 | | Etotal =25736.279 grad(E)=172.695 E(BOND)=4752.350 E(ANGL)=7376.668 | | E(DIHE)=0.000 E(IMPR)=1698.465 E(VDW )=107.595 E(CDIH)=1762.484 | | E(NOE )=9656.799 E(PLAN)=381.918 | ------------------------------------------------------------------------------- NBONDS: found 13184 intra-atom interactions NBONDS: found 13202 intra-atom interactions NBONDS: found 13209 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13185 intra-atom interactions NBONDS: found 13160 intra-atom interactions NBONDS: found 13163 intra-atom interactions NBONDS: found 13159 intra-atom interactions NBONDS: found 13135 intra-atom interactions NBONDS: found 13124 intra-atom interactions NBONDS: found 13137 intra-atom interactions NBONDS: found 13143 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13163 intra-atom interactions NBONDS: found 13179 intra-atom interactions NBONDS: found 13205 intra-atom interactions NBONDS: found 13236 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13244 intra-atom interactions NBONDS: found 13260 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13297 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13433 intra-atom interactions NBONDS: found 13445 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13537 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31573.388 E(kin)=6584.398 temperature=3262.846 | | Etotal =24988.991 grad(E)=146.478 E(BOND)=3401.920 E(ANGL)=7353.695 | | E(DIHE)=0.000 E(IMPR)=2476.359 E(VDW )=114.583 E(CDIH)=1644.697 | | E(NOE )=9719.331 E(PLAN)=278.406 | ------------------------------------------------------------------------------- NBONDS: found 13555 intra-atom interactions NBONDS: found 13555 intra-atom interactions NBONDS: found 13538 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13403 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13431 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13415 intra-atom interactions NBONDS: found 13458 intra-atom interactions NBONDS: found 13444 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13370 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13349 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29672.957 E(kin)=6394.153 temperature=3168.571 | | Etotal =23278.804 grad(E)=153.759 E(BOND)=3703.391 E(ANGL)=6842.727 | | E(DIHE)=0.000 E(IMPR)=1670.623 E(VDW )=114.464 E(CDIH)=1656.312 | | E(NOE )=8945.702 E(PLAN)=345.585 | ------------------------------------------------------------------------------- NBONDS: found 13329 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13376 intra-atom interactions NBONDS: found 13412 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13414 intra-atom interactions NBONDS: found 13425 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13418 intra-atom interactions NBONDS: found 13407 intra-atom interactions NBONDS: found 13448 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29812.792 E(kin)=6474.887 temperature=3208.578 | | Etotal =23337.906 grad(E)=154.782 E(BOND)=3360.076 E(ANGL)=7110.543 | | E(DIHE)=0.000 E(IMPR)=1947.409 E(VDW )=117.390 E(CDIH)=1630.169 | | E(NOE )=8908.397 E(PLAN)=263.923 | ------------------------------------------------------------------------------- NBONDS: found 13506 intra-atom interactions NBONDS: found 13530 intra-atom interactions NBONDS: found 13516 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13483 intra-atom interactions NBONDS: found 13482 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13477 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13424 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13427 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13373 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29102.486 E(kin)=5495.608 temperature=2723.305 | | Etotal =23606.878 grad(E)=155.596 E(BOND)=3792.552 E(ANGL)=7104.603 | | E(DIHE)=0.000 E(IMPR)=1654.865 E(VDW )=110.918 E(CDIH)=1620.719 | | E(NOE )=8953.637 E(PLAN)=369.583 | ------------------------------------------------------------------------------- NBONDS: found 13405 intra-atom interactions NBONDS: found 13401 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13503 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13444 intra-atom interactions NBONDS: found 13388 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29459.784 E(kin)=6086.060 temperature=3015.898 | | Etotal =23373.724 grad(E)=147.269 E(BOND)=3436.049 E(ANGL)=6706.140 | | E(DIHE)=0.000 E(IMPR)=1782.110 E(VDW )=112.820 E(CDIH)=1563.922 | | E(NOE )=9492.698 E(PLAN)=279.985 | ------------------------------------------------------------------------------- NBONDS: found 13342 intra-atom interactions NBONDS: found 13335 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13260 intra-atom interactions NBONDS: found 13250 intra-atom interactions NBONDS: found 13245 intra-atom interactions NBONDS: found 13259 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13349 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13355 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13363 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13348 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=38515.435 E(kin)=10879.245 temperature=5391.123 | | Etotal =27636.190 grad(E)=175.795 E(BOND)=4789.411 E(ANGL)=7738.387 | | E(DIHE)=0.000 E(IMPR)=3197.555 E(VDW )=110.627 E(CDIH)=1566.264 | | E(NOE )=9866.627 E(PLAN)=367.318 | ------------------------------------------------------------------------------- NBONDS: found 13333 intra-atom interactions NBONDS: found 13341 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13329 intra-atom interactions NBONDS: found 13344 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13386 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13368 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13407 intra-atom interactions NBONDS: found 13456 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13437 intra-atom interactions NBONDS: found 13399 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13343 intra-atom interactions NBONDS: found 13354 intra-atom interactions NBONDS: found 13379 intra-atom interactions NBONDS: found 13404 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13386 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13329 intra-atom interactions NBONDS: found 13333 intra-atom interactions NBONDS: found 13333 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=31542.115 E(kin)=7268.081 temperature=3601.639 | | Etotal =24274.034 grad(E)=186.252 E(BOND)=3571.464 E(ANGL)=6911.054 | | E(DIHE)=0.000 E(IMPR)=2061.057 E(VDW )=110.268 E(CDIH)=1634.443 | | E(NOE )=9689.571 E(PLAN)=296.177 | ------------------------------------------------------------------------------- NBONDS: found 13370 intra-atom interactions NBONDS: found 13390 intra-atom interactions NBONDS: found 13413 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13385 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13276 intra-atom interactions NBONDS: found 13261 intra-atom interactions NBONDS: found 13238 intra-atom interactions NBONDS: found 13227 intra-atom interactions NBONDS: found 13202 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13171 intra-atom interactions NBONDS: found 13151 intra-atom interactions NBONDS: found 13131 intra-atom interactions NBONDS: found 13127 intra-atom interactions NBONDS: found 13130 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13124 intra-atom interactions NBONDS: found 13137 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13126 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=40125.989 E(kin)=10416.575 temperature=5161.850 | | Etotal =29709.414 grad(E)=238.257 E(BOND)=6967.537 E(ANGL)=7823.892 | | E(DIHE)=0.000 E(IMPR)=3039.628 E(VDW )=104.778 E(CDIH)=1570.120 | | E(NOE )=9751.696 E(PLAN)=451.761 | ------------------------------------------------------------------------------- NBONDS: found 13126 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13131 intra-atom interactions NBONDS: found 13136 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13170 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13177 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13153 intra-atom interactions NBONDS: found 13154 intra-atom interactions NBONDS: found 13138 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13162 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13150 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13148 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13169 intra-atom interactions NBONDS: found 13186 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13188 intra-atom interactions NBONDS: found 13201 intra-atom interactions NBONDS: found 13219 intra-atom interactions NBONDS: found 13216 intra-atom interactions NBONDS: found 13209 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13234 intra-atom interactions NBONDS: found 13241 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13270 intra-atom interactions NBONDS: found 13271 intra-atom interactions NBONDS: found 13271 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13332 intra-atom interactions NBONDS: found 13326 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13325 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13347 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13415 intra-atom interactions NBONDS: found 13421 intra-atom interactions NBONDS: found 13419 intra-atom interactions NBONDS: found 13432 intra-atom interactions NBONDS: found 13428 intra-atom interactions NBONDS: found 13414 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=76229.362 E(kin)=29661.173 temperature=14698.357 | | Etotal =46568.188 grad(E)=300.346 E(BOND)=12964.566 E(ANGL)=10318.976 | | E(DIHE)=0.000 E(IMPR)=8930.904 E(VDW )=111.079 E(CDIH)=1559.351 | | E(NOE )=12280.388 E(PLAN)=402.925 | ------------------------------------------------------------------------------- NBONDS: found 13446 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13445 intra-atom interactions NBONDS: found 13468 intra-atom interactions NBONDS: found 13474 intra-atom interactions NBONDS: found 13499 intra-atom interactions NBONDS: found 13511 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13573 intra-atom interactions NBONDS: found 13575 intra-atom interactions NBONDS: found 13575 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13609 intra-atom interactions NBONDS: found 13612 intra-atom interactions NBONDS: found 13618 intra-atom interactions NBONDS: found 13645 intra-atom interactions NBONDS: found 13656 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13674 intra-atom interactions NBONDS: found 13671 intra-atom interactions NBONDS: found 13647 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13663 intra-atom interactions NBONDS: found 13682 intra-atom interactions NBONDS: found 13681 intra-atom interactions NBONDS: found 13672 intra-atom interactions NBONDS: found 13701 intra-atom interactions NBONDS: found 13715 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13723 intra-atom interactions NBONDS: found 13737 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13741 intra-atom interactions NBONDS: found 13739 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13739 intra-atom interactions NBONDS: found 13743 intra-atom interactions NBONDS: found 13746 intra-atom interactions NBONDS: found 13765 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13791 intra-atom interactions NBONDS: found 13791 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=42937.233 E(kin)=10084.332 temperature=4997.210 | | Etotal =32852.901 grad(E)=189.224 E(BOND)=7818.573 E(ANGL)=7691.895 | | E(DIHE)=0.000 E(IMPR)=3931.809 E(VDW )=115.108 E(CDIH)=1554.496 | | E(NOE )=11366.741 E(PLAN)=374.280 | ------------------------------------------------------------------------------- NBONDS: found 13792 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13818 intra-atom interactions NBONDS: found 13801 intra-atom interactions NBONDS: found 13793 intra-atom interactions NBONDS: found 13790 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13772 intra-atom interactions NBONDS: found 13767 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13799 intra-atom interactions NBONDS: found 13776 intra-atom interactions NBONDS: found 13789 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13864 intra-atom interactions NBONDS: found 13857 intra-atom interactions NBONDS: found 13902 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13968 intra-atom interactions NBONDS: found 13961 intra-atom interactions NBONDS: found 13936 intra-atom interactions NBONDS: found 13924 intra-atom interactions NBONDS: found 13908 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13888 intra-atom interactions NBONDS: found 13910 intra-atom interactions NBONDS: found 13907 intra-atom interactions NBONDS: found 13882 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=44413.187 E(kin)=13985.467 temperature=6930.386 | | Etotal =30427.720 grad(E)=184.511 E(BOND)=6253.493 E(ANGL)=8099.447 | | E(DIHE)=0.000 E(IMPR)=3072.664 E(VDW )=117.107 E(CDIH)=1587.471 | | E(NOE )=10885.074 E(PLAN)=412.465 | ------------------------------------------------------------------------------- NBONDS: found 13876 intra-atom interactions NBONDS: found 13834 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13808 intra-atom interactions NBONDS: found 13783 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13701 intra-atom interactions NBONDS: found 13658 intra-atom interactions NBONDS: found 13610 intra-atom interactions NBONDS: found 13601 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13627 intra-atom interactions NBONDS: found 13599 intra-atom interactions NBONDS: found 13561 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13456 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13389 intra-atom interactions NBONDS: found 13354 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13320 intra-atom interactions NBONDS: found 13329 intra-atom interactions NBONDS: found 13345 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=34457.192 E(kin)=8892.852 temperature=4406.781 | | Etotal =25564.340 grad(E)=188.654 E(BOND)=3672.754 E(ANGL)=6717.610 | | E(DIHE)=0.000 E(IMPR)=3647.814 E(VDW )=108.036 E(CDIH)=1606.456 | | E(NOE )=9471.455 E(PLAN)=340.215 | ------------------------------------------------------------------------------- NBONDS: found 13322 intra-atom interactions NBONDS: found 13301 intra-atom interactions NBONDS: found 13292 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13330 intra-atom interactions NBONDS: found 13332 intra-atom interactions NBONDS: found 13328 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13319 intra-atom interactions NBONDS: found 13295 intra-atom interactions NBONDS: found 13288 intra-atom interactions NBONDS: found 13290 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13294 intra-atom interactions NBONDS: found 13302 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13303 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13253 intra-atom interactions NBONDS: found 13258 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13290 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13305 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=30029.132 E(kin)=6490.534 temperature=3216.332 | | Etotal =23538.598 grad(E)=166.772 E(BOND)=3237.392 E(ANGL)=6762.326 | | E(DIHE)=0.000 E(IMPR)=2192.056 E(VDW )=109.840 E(CDIH)=1554.212 | | E(NOE )=9353.708 E(PLAN)=329.066 | ------------------------------------------------------------------------------- NBONDS: found 13321 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13319 intra-atom interactions NBONDS: found 13311 intra-atom interactions NBONDS: found 13325 intra-atom interactions NBONDS: found 13369 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13470 intra-atom interactions NBONDS: found 13484 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13486 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13580 intra-atom interactions NBONDS: found 13542 intra-atom interactions NBONDS: found 13586 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29432.581 E(kin)=5640.721 temperature=2795.214 | | Etotal =23791.860 grad(E)=161.603 E(BOND)=3701.477 E(ANGL)=7070.868 | | E(DIHE)=0.000 E(IMPR)=1766.976 E(VDW )=110.099 E(CDIH)=1537.435 | | E(NOE )=9298.392 E(PLAN)=306.612 | ------------------------------------------------------------------------------- NBONDS: found 13588 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13585 intra-atom interactions NBONDS: found 13588 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13571 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13582 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13624 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13545 intra-atom interactions NBONDS: found 13585 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29797.050 E(kin)=6897.895 temperature=3418.196 | | Etotal =22899.155 grad(E)=148.715 E(BOND)=3360.838 E(ANGL)=6720.295 | | E(DIHE)=0.000 E(IMPR)=1807.525 E(VDW )=113.602 E(CDIH)=1560.436 | | E(NOE )=8965.002 E(PLAN)=371.458 | ------------------------------------------------------------------------------- NBONDS: found 13602 intra-atom interactions NBONDS: found 13640 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13683 intra-atom interactions NBONDS: found 13679 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13696 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13787 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13746 intra-atom interactions NBONDS: found 13744 intra-atom interactions NBONDS: found 13790 intra-atom interactions NBONDS: found 13805 intra-atom interactions NBONDS: found 13807 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13832 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13815 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13837 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=42554.235 E(kin)=15422.384 temperature=7642.439 | | Etotal =27131.851 grad(E)=200.837 E(BOND)=3956.770 E(ANGL)=7136.600 | | E(DIHE)=0.000 E(IMPR)=4199.566 E(VDW )=116.342 E(CDIH)=1662.828 | | E(NOE )=9762.318 E(PLAN)=297.427 | ------------------------------------------------------------------------------- NBONDS: found 13827 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13833 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13800 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13777 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13736 intra-atom interactions NBONDS: found 13749 intra-atom interactions NBONDS: found 13749 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13778 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13783 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13836 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13814 intra-atom interactions NBONDS: found 13789 intra-atom interactions NBONDS: found 13791 intra-atom interactions NBONDS: found 13783 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13744 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13789 intra-atom interactions NBONDS: found 13790 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13777 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13753 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=42355.554 E(kin)=13279.173 temperature=6580.388 | | Etotal =29076.381 grad(E)=503.974 E(BOND)=4895.360 E(ANGL)=8089.552 | | E(DIHE)=0.000 E(IMPR)=4980.863 E(VDW )=116.912 E(CDIH)=1586.285 | | E(NOE )=9109.635 E(PLAN)=297.773 | ------------------------------------------------------------------------------- NBONDS: found 13734 intra-atom interactions NBONDS: found 13730 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13731 intra-atom interactions NBONDS: found 13717 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13703 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13774 intra-atom interactions NBONDS: found 13778 intra-atom interactions NBONDS: found 13792 intra-atom interactions NBONDS: found 13768 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13755 intra-atom interactions NBONDS: found 13736 intra-atom interactions NBONDS: found 13733 intra-atom interactions NBONDS: found 13742 intra-atom interactions NBONDS: found 13772 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13755 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13770 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13749 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13730 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13768 intra-atom interactions NBONDS: found 13768 intra-atom interactions NBONDS: found 13768 intra-atom interactions NBONDS: found 13765 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=32357.357 E(kin)=6214.860 temperature=3079.724 | | Etotal =26142.497 grad(E)=189.780 E(BOND)=3756.027 E(ANGL)=6719.532 | | E(DIHE)=0.000 E(IMPR)=3678.973 E(VDW )=114.926 E(CDIH)=1527.327 | | E(NOE )=10032.488 E(PLAN)=313.224 | ------------------------------------------------------------------------------- NBONDS: found 13739 intra-atom interactions NBONDS: found 13717 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13705 intra-atom interactions NBONDS: found 13724 intra-atom interactions NBONDS: found 13739 intra-atom interactions NBONDS: found 13720 intra-atom interactions NBONDS: found 13722 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13701 intra-atom interactions NBONDS: found 13697 intra-atom interactions NBONDS: found 13712 intra-atom interactions NBONDS: found 13687 intra-atom interactions NBONDS: found 13679 intra-atom interactions NBONDS: found 13679 intra-atom interactions NBONDS: found 13657 intra-atom interactions NBONDS: found 13643 intra-atom interactions NBONDS: found 13611 intra-atom interactions NBONDS: found 13636 intra-atom interactions NBONDS: found 13665 intra-atom interactions NBONDS: found 13631 intra-atom interactions NBONDS: found 13644 intra-atom interactions NBONDS: found 13655 intra-atom interactions NBONDS: found 13683 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13652 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13641 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=32533.454 E(kin)=8122.683 temperature=4025.131 | | Etotal =24410.771 grad(E)=150.545 E(BOND)=3614.727 E(ANGL)=6590.996 | | E(DIHE)=0.000 E(IMPR)=2843.785 E(VDW )=113.358 E(CDIH)=1550.088 | | E(NOE )=9356.263 E(PLAN)=341.554 | ------------------------------------------------------------------------------- NBONDS: found 13624 intra-atom interactions NBONDS: found 13586 intra-atom interactions NBONDS: found 13591 intra-atom interactions NBONDS: found 13598 intra-atom interactions NBONDS: found 13584 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13597 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13612 intra-atom interactions NBONDS: found 13627 intra-atom interactions NBONDS: found 13617 intra-atom interactions NBONDS: found 13581 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13585 intra-atom interactions NBONDS: found 13595 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13549 intra-atom interactions NBONDS: found 13588 intra-atom interactions NBONDS: found 13614 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=30114.130 E(kin)=6985.642 temperature=3461.679 | | Etotal =23128.488 grad(E)=152.345 E(BOND)=3198.002 E(ANGL)=7062.721 | | E(DIHE)=0.000 E(IMPR)=1539.675 E(VDW )=114.970 E(CDIH)=1603.913 | | E(NOE )=9264.588 E(PLAN)=344.619 | ------------------------------------------------------------------------------- NBONDS: found 13652 intra-atom interactions NBONDS: found 13674 intra-atom interactions NBONDS: found 13660 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13613 intra-atom interactions NBONDS: found 13606 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13599 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13631 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13663 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13739 intra-atom interactions NBONDS: found 13685 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=29248.325 E(kin)=6073.415 temperature=3009.632 | | Etotal =23174.910 grad(E)=149.350 E(BOND)=3497.154 E(ANGL)=6744.813 | | E(DIHE)=0.000 E(IMPR)=1846.684 E(VDW )=114.644 E(CDIH)=1592.172 | | E(NOE )=9042.299 E(PLAN)=337.144 | ------------------------------------------------------------------------------- NBONDS: found 13676 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13620 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13653 intra-atom interactions NBONDS: found 13663 intra-atom interactions NBONDS: found 13632 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13602 intra-atom interactions NBONDS: found 13578 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13456 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13493 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=29530.761 E(kin)=5824.880 temperature=2886.473 | | Etotal =23705.881 grad(E)=167.653 E(BOND)=3521.432 E(ANGL)=7553.941 | | E(DIHE)=0.000 E(IMPR)=1659.111 E(VDW )=109.437 E(CDIH)=1563.100 | | E(NOE )=8926.896 E(PLAN)=371.964 | ------------------------------------------------------------------------------- NBONDS: found 13512 intra-atom interactions NBONDS: found 13486 intra-atom interactions NBONDS: found 13469 intra-atom interactions NBONDS: found 13474 intra-atom interactions NBONDS: found 13478 intra-atom interactions NBONDS: found 13492 intra-atom interactions NBONDS: found 13481 intra-atom interactions NBONDS: found 13488 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13480 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13467 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13478 intra-atom interactions NBONDS: found 13504 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13544 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29811.458 E(kin)=6743.891 temperature=3341.881 | | Etotal =23067.567 grad(E)=155.655 E(BOND)=3528.973 E(ANGL)=6497.870 | | E(DIHE)=0.000 E(IMPR)=1796.070 E(VDW )=112.193 E(CDIH)=1513.786 | | E(NOE )=9259.928 E(PLAN)=358.746 | ------------------------------------------------------------------------------- NBONDS: found 13546 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13532 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13553 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13546 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13518 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13540 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13562 intra-atom interactions NBONDS: found 13562 intra-atom interactions NBONDS: found 13557 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13582 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13601 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13604 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13593 intra-atom interactions NBONDS: found 13588 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=38088.283 E(kin)=9564.291 temperature=4739.508 | | Etotal =28523.993 grad(E)=194.727 E(BOND)=4836.828 E(ANGL)=7899.398 | | E(DIHE)=0.000 E(IMPR)=3151.414 E(VDW )=113.683 E(CDIH)=1541.368 | | E(NOE )=10634.573 E(PLAN)=346.729 | ------------------------------------------------------------------------------- NBONDS: found 13576 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13573 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13542 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13572 intra-atom interactions NBONDS: found 13563 intra-atom interactions NBONDS: found 13589 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13621 intra-atom interactions NBONDS: found 13635 intra-atom interactions NBONDS: found 13636 intra-atom interactions NBONDS: found 13586 intra-atom interactions NBONDS: found 13584 intra-atom interactions NBONDS: found 13571 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13551 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13553 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=42181.010 E(kin)=9433.262 temperature=4674.577 | | Etotal =32747.748 grad(E)=1240.381 E(BOND)=5795.569 E(ANGL)=8078.753 | | E(DIHE)=0.000 E(IMPR)=6933.146 E(VDW )=110.109 E(CDIH)=1567.208 | | E(NOE )=9882.371 E(PLAN)=380.592 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 13547 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=73392.214 E(kin)=9433.262 temperature=4674.577 | | Etotal =63958.952 grad(E)=3093.519 E(BOND)=14488.924 E(ANGL)=20196.882 | | E(DIHE)=0.000 E(IMPR)=17332.866 E(VDW )=110.109 E(CDIH)=1567.208 | | E(NOE )=9882.371 E(PLAN)=380.592 | ------------------------------------------------------------------------------- NBONDS: found 13548 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13542 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13551 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13540 intra-atom interactions NBONDS: found 13529 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13537 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13543 intra-atom interactions NBONDS: found 13571 intra-atom interactions NBONDS: found 13574 intra-atom interactions NBONDS: found 13583 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13681 intra-atom interactions NBONDS: found 13677 intra-atom interactions NBONDS: found 13682 intra-atom interactions NBONDS: found 13681 intra-atom interactions NBONDS: found 13685 intra-atom interactions NBONDS: found 13696 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13642 intra-atom interactions NBONDS: found 13654 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13643 intra-atom interactions NBONDS: found 13605 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13587 intra-atom interactions NBONDS: found 13596 intra-atom interactions NBONDS: found 13605 intra-atom interactions NBONDS: found 13602 intra-atom interactions NBONDS: found 13618 intra-atom interactions NBONDS: found 13628 intra-atom interactions NBONDS: found 13632 intra-atom interactions NBONDS: found 13606 intra-atom interactions NBONDS: found 13566 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13549 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13516 intra-atom interactions NBONDS: found 13500 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13536 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13515 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13514 intra-atom interactions NBONDS: found 13515 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=100544.102 E(kin)=42638.647 temperature=21129.240 | | Etotal =57905.455 grad(E)=662.867 E(BOND)=17389.701 E(ANGL)=15406.559 | | E(DIHE)=0.000 E(IMPR)=8046.566 E(VDW )=109.163 E(CDIH)=1687.600 | | E(NOE )=14777.205 E(PLAN)=488.660 | ------------------------------------------------------------------------------- NBONDS: found 13510 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13530 intra-atom interactions NBONDS: found 13540 intra-atom interactions NBONDS: found 13544 intra-atom interactions NBONDS: found 13546 intra-atom interactions NBONDS: found 13552 intra-atom interactions NBONDS: found 13541 intra-atom interactions NBONDS: found 13521 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13511 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13496 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13482 intra-atom interactions NBONDS: found 13494 intra-atom interactions NBONDS: found 13500 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13525 intra-atom interactions NBONDS: found 13534 intra-atom interactions NBONDS: found 13545 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13593 intra-atom interactions NBONDS: found 13605 intra-atom interactions NBONDS: found 13638 intra-atom interactions NBONDS: found 13638 intra-atom interactions NBONDS: found 13646 intra-atom interactions NBONDS: found 13659 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13704 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13594 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13590 intra-atom interactions NBONDS: found 13585 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13619 intra-atom interactions NBONDS: found 13596 intra-atom interactions NBONDS: found 13598 intra-atom interactions NBONDS: found 13648 intra-atom interactions NBONDS: found 13740 intra-atom interactions NBONDS: found 13813 intra-atom interactions NBONDS: found 13803 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13757 intra-atom interactions NBONDS: found 13744 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13842 intra-atom interactions NBONDS: found 13840 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13845 intra-atom interactions NBONDS: found 13837 intra-atom interactions NBONDS: found 13856 intra-atom interactions NBONDS: found 13908 intra-atom interactions NBONDS: found 13949 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13931 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13957 intra-atom interactions NBONDS: found 13980 intra-atom interactions NBONDS: found 14000 intra-atom interactions NBONDS: found 14025 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14055 intra-atom interactions NBONDS: found 14055 intra-atom interactions NBONDS: found 14048 intra-atom interactions NBONDS: found 14063 intra-atom interactions NBONDS: found 14083 intra-atom interactions NBONDS: found 14084 intra-atom interactions NBONDS: found 14096 intra-atom interactions NBONDS: found 14099 intra-atom interactions NBONDS: found 14086 intra-atom interactions NBONDS: found 14107 intra-atom interactions NBONDS: found 14126 intra-atom interactions NBONDS: found 14125 intra-atom interactions NBONDS: found 14121 intra-atom interactions NBONDS: found 14150 intra-atom interactions NBONDS: found 14164 intra-atom interactions NBONDS: found 14172 intra-atom interactions NBONDS: found 14222 intra-atom interactions NBONDS: found 14239 intra-atom interactions NBONDS: found 14204 intra-atom interactions NBONDS: found 14195 intra-atom interactions NBONDS: found 14195 intra-atom interactions NBONDS: found 14218 intra-atom interactions NBONDS: found 14235 intra-atom interactions NBONDS: found 14238 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=375520.396 E(kin)=159565.191 temperature=79071.252 | | Etotal =215955.205 grad(E)=1552.078 E(BOND)=126965.409 E(ANGL)=50187.357 | | E(DIHE)=0.000 E(IMPR)=14785.511 E(VDW )=128.275 E(CDIH)=1774.805 | | E(NOE )=21629.613 E(PLAN)=484.236 | ------------------------------------------------------------------------------- NBONDS: found 14232 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14275 intra-atom interactions NBONDS: found 14286 intra-atom interactions NBONDS: found 14310 intra-atom interactions NBONDS: found 14311 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14300 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14274 intra-atom interactions NBONDS: found 14257 intra-atom interactions NBONDS: found 14241 intra-atom interactions NBONDS: found 14273 intra-atom interactions NBONDS: found 14278 intra-atom interactions NBONDS: found 14290 intra-atom interactions NBONDS: found 14302 intra-atom interactions NBONDS: found 14315 intra-atom interactions NBONDS: found 14312 intra-atom interactions NBONDS: found 14326 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14360 intra-atom interactions NBONDS: found 14364 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14342 intra-atom interactions NBONDS: found 14286 intra-atom interactions NBONDS: found 14284 intra-atom interactions NBONDS: found 14265 intra-atom interactions NBONDS: found 14292 intra-atom interactions NBONDS: found 14314 intra-atom interactions NBONDS: found 14309 intra-atom interactions NBONDS: found 14292 intra-atom interactions NBONDS: found 14288 intra-atom interactions NBONDS: found 14316 intra-atom interactions NBONDS: found 14332 intra-atom interactions NBONDS: found 14349 intra-atom interactions NBONDS: found 14303 intra-atom interactions NBONDS: found 14318 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14334 intra-atom interactions NBONDS: found 14341 intra-atom interactions NBONDS: found 14345 intra-atom interactions NBONDS: found 14328 intra-atom interactions NBONDS: found 14315 intra-atom interactions NBONDS: found 14303 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14315 intra-atom interactions NBONDS: found 14332 intra-atom interactions NBONDS: found 14316 intra-atom interactions NBONDS: found 14292 intra-atom interactions NBONDS: found 14291 intra-atom interactions NBONDS: found 14334 intra-atom interactions NBONDS: found 14338 intra-atom interactions NBONDS: found 14369 intra-atom interactions NBONDS: found 14396 intra-atom interactions NBONDS: found 14417 intra-atom interactions NBONDS: found 14430 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14463 intra-atom interactions NBONDS: found 14471 intra-atom interactions NBONDS: found 14448 intra-atom interactions NBONDS: found 14420 intra-atom interactions NBONDS: found 14423 intra-atom interactions NBONDS: found 14406 intra-atom interactions NBONDS: found 14401 intra-atom interactions NBONDS: found 14395 intra-atom interactions NBONDS: found 14408 intra-atom interactions NBONDS: found 14432 intra-atom interactions NBONDS: found 14435 intra-atom interactions NBONDS: found 14439 intra-atom interactions NBONDS: found 14445 intra-atom interactions NBONDS: found 14463 intra-atom interactions NBONDS: found 14479 intra-atom interactions NBONDS: found 14471 intra-atom interactions NBONDS: found 14472 intra-atom interactions NBONDS: found 14483 intra-atom interactions NBONDS: found 14499 intra-atom interactions NBONDS: found 14513 intra-atom interactions NBONDS: found 14492 intra-atom interactions NBONDS: found 14450 intra-atom interactions NBONDS: found 14405 intra-atom interactions NBONDS: found 14374 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14335 intra-atom interactions NBONDS: found 14313 intra-atom interactions NBONDS: found 14316 intra-atom interactions NBONDS: found 14303 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14280 intra-atom interactions NBONDS: found 14288 intra-atom interactions NBONDS: found 14287 intra-atom interactions NBONDS: found 14292 intra-atom interactions NBONDS: found 14308 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14307 intra-atom interactions NBONDS: found 14319 intra-atom interactions NBONDS: found 14337 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=271015.675 E(kin)=111476.697 temperature=55241.384 | | Etotal =159538.978 grad(E)=1384.262 E(BOND)=59303.527 E(ANGL)=46241.659 | | E(DIHE)=0.000 E(IMPR)=22805.030 E(VDW )=128.348 E(CDIH)=1984.760 | | E(NOE )=28533.830 E(PLAN)=541.824 | ------------------------------------------------------------------------------- NBONDS: found 14349 intra-atom interactions NBONDS: found 14357 intra-atom interactions NBONDS: found 14365 intra-atom interactions NBONDS: found 14348 intra-atom interactions NBONDS: found 14340 intra-atom interactions NBONDS: found 14353 intra-atom interactions NBONDS: found 14370 intra-atom interactions NBONDS: found 14375 intra-atom interactions NBONDS: found 14392 intra-atom interactions NBONDS: found 14391 intra-atom interactions NBONDS: found 14401 intra-atom interactions NBONDS: found 14437 intra-atom interactions NBONDS: found 14446 intra-atom interactions NBONDS: found 14482 intra-atom interactions NBONDS: found 14486 intra-atom interactions NBONDS: found 14504 intra-atom interactions NBONDS: found 14520 intra-atom interactions NBONDS: found 14561 intra-atom interactions NBONDS: found 14564 intra-atom interactions NBONDS: found 14593 intra-atom interactions NBONDS: found 14608 intra-atom interactions NBONDS: found 14645 intra-atom interactions NBONDS: found 14643 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14708 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14734 intra-atom interactions NBONDS: found 14725 intra-atom interactions NBONDS: found 14715 intra-atom interactions NBONDS: found 14699 intra-atom interactions NBONDS: found 14729 intra-atom interactions NBONDS: found 14740 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14714 intra-atom interactions NBONDS: found 14726 intra-atom interactions NBONDS: found 14766 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14797 intra-atom interactions NBONDS: found 14795 intra-atom interactions NBONDS: found 14798 intra-atom interactions NBONDS: found 14785 intra-atom interactions NBONDS: found 14715 intra-atom interactions NBONDS: found 14722 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14731 intra-atom interactions NBONDS: found 14754 intra-atom interactions NBONDS: found 14791 intra-atom interactions NBONDS: found 14758 intra-atom interactions NBONDS: found 14727 intra-atom interactions NBONDS: found 14751 intra-atom interactions NBONDS: found 14755 intra-atom interactions NBONDS: found 14739 intra-atom interactions NBONDS: found 14721 intra-atom interactions NBONDS: found 14701 intra-atom interactions NBONDS: found 14697 intra-atom interactions NBONDS: found 14662 intra-atom interactions NBONDS: found 14647 intra-atom interactions NBONDS: found 14656 intra-atom interactions NBONDS: found 14654 intra-atom interactions NBONDS: found 14627 intra-atom interactions NBONDS: found 14629 intra-atom interactions NBONDS: found 14617 intra-atom interactions NBONDS: found 14589 intra-atom interactions NBONDS: found 14601 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14640 intra-atom interactions NBONDS: found 14649 intra-atom interactions NBONDS: found 14646 intra-atom interactions NBONDS: found 14638 intra-atom interactions NBONDS: found 14654 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=111791.567 E(kin)=41246.800 temperature=20439.521 | | Etotal =70544.767 grad(E)=569.489 E(BOND)=17129.805 E(ANGL)=22850.560 | | E(DIHE)=0.000 E(IMPR)=9467.711 E(VDW )=140.989 E(CDIH)=1720.259 | | E(NOE )=18743.350 E(PLAN)=492.094 | ------------------------------------------------------------------------------- NBONDS: found 14650 intra-atom interactions NBONDS: found 14654 intra-atom interactions NBONDS: found 14681 intra-atom interactions NBONDS: found 14681 intra-atom interactions NBONDS: found 14674 intra-atom interactions NBONDS: found 14667 intra-atom interactions NBONDS: found 14688 intra-atom interactions NBONDS: found 14709 intra-atom interactions NBONDS: found 14713 intra-atom interactions NBONDS: found 14725 intra-atom interactions NBONDS: found 14747 intra-atom interactions NBONDS: found 14768 intra-atom interactions NBONDS: found 14806 intra-atom interactions NBONDS: found 14829 intra-atom interactions NBONDS: found 14851 intra-atom interactions NBONDS: found 14869 intra-atom interactions NBONDS: found 14867 intra-atom interactions NBONDS: found 14872 intra-atom interactions NBONDS: found 14886 intra-atom interactions NBONDS: found 14903 intra-atom interactions NBONDS: found 14922 intra-atom interactions NBONDS: found 14937 intra-atom interactions NBONDS: found 14944 intra-atom interactions NBONDS: found 14964 intra-atom interactions NBONDS: found 14943 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 14979 intra-atom interactions NBONDS: found 14979 intra-atom interactions NBONDS: found 14994 intra-atom interactions NBONDS: found 14971 intra-atom interactions NBONDS: found 14960 intra-atom interactions NBONDS: found 14918 intra-atom interactions NBONDS: found 14888 intra-atom interactions NBONDS: found 14851 intra-atom interactions NBONDS: found 14855 intra-atom interactions NBONDS: found 14863 intra-atom interactions NBONDS: found 14889 intra-atom interactions NBONDS: found 14883 intra-atom interactions NBONDS: found 14870 intra-atom interactions NBONDS: found 14853 intra-atom interactions NBONDS: found 14850 intra-atom interactions NBONDS: found 14843 intra-atom interactions NBONDS: found 14810 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=49162.917 E(kin)=12726.045 temperature=6306.290 | | Etotal =36436.872 grad(E)=303.991 E(BOND)=5379.886 E(ANGL)=9301.856 | | E(DIHE)=0.000 E(IMPR)=3267.546 E(VDW )=141.013 E(CDIH)=1580.194 | | E(NOE )=16273.570 E(PLAN)=492.805 | ------------------------------------------------------------------------------- NBONDS: found 14811 intra-atom interactions NBONDS: found 14807 intra-atom interactions NBONDS: found 14771 intra-atom interactions NBONDS: found 14735 intra-atom interactions NBONDS: found 14700 intra-atom interactions NBONDS: found 14680 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14590 intra-atom interactions NBONDS: found 14590 intra-atom interactions NBONDS: found 14571 intra-atom interactions NBONDS: found 14555 intra-atom interactions NBONDS: found 14535 intra-atom interactions NBONDS: found 14503 intra-atom interactions NBONDS: found 14421 intra-atom interactions NBONDS: found 14394 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14352 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14327 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14287 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14198 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=36675.155 E(kin)=7496.483 temperature=3714.822 | | Etotal =29178.672 grad(E)=238.179 E(BOND)=3418.270 E(ANGL)=8178.594 | | E(DIHE)=0.000 E(IMPR)=2273.680 E(VDW )=119.911 E(CDIH)=1622.318 | | E(NOE )=13123.839 E(PLAN)=442.061 | ------------------------------------------------------------------------------- NBONDS: found 14206 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14174 intra-atom interactions NBONDS: found 14132 intra-atom interactions NBONDS: found 14114 intra-atom interactions NBONDS: found 14109 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14140 intra-atom interactions NBONDS: found 14131 intra-atom interactions NBONDS: found 14097 intra-atom interactions NBONDS: found 14069 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 14031 intra-atom interactions NBONDS: found 13993 intra-atom interactions NBONDS: found 13960 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32893.348 E(kin)=6886.101 temperature=3412.352 | | Etotal =26007.247 grad(E)=220.528 E(BOND)=2592.456 E(ANGL)=6602.893 | | E(DIHE)=0.000 E(IMPR)=2087.018 E(VDW )=115.943 E(CDIH)=1414.427 | | E(NOE )=12857.598 E(PLAN)=336.912 | ------------------------------------------------------------------------------- NBONDS: found 13974 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13919 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13887 intra-atom interactions NBONDS: found 13851 intra-atom interactions NBONDS: found 13854 intra-atom interactions NBONDS: found 13856 intra-atom interactions NBONDS: found 13841 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 19:35:10 created by user: COOR>ATOM 1 P GUA 1 13.529 4.261 8.025 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.056 2.292 8.788 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 = 2.8490 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7730 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0750 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8110 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8014 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9635 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8281 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9209 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4317 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1504 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5046 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6571 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6495 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3589 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3354 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0956 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6723 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0218 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4924 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1000 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4843 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 15964 intra-atom interactions NBONDS: found 16034 intra-atom interactions NBONDS: found 16098 intra-atom interactions NBONDS: found 16165 intra-atom interactions NBONDS: found 16271 intra-atom interactions NBONDS: found 16357 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115854.081 grad(E)=316.537 E(BOND)=13756.416 E(VDW )=15053.597 | | E(CDIH)=4282.403 E(NOE )=82061.060 E(PLAN)=700.605 | ------------------------------------------------------------------------------- NBONDS: found 16352 intra-atom interactions NBONDS: found 16337 intra-atom interactions NBONDS: found 16275 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =61743.543 grad(E)=202.475 E(BOND)=5792.487 E(VDW )=10106.634 | | E(CDIH)=3103.819 E(NOE )=42308.170 E(PLAN)=432.434 | ------------------------------------------------------------------------------- NBONDS: found 16236 intra-atom interactions NBONDS: found 16196 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =41734.110 grad(E)=131.242 E(BOND)=2313.094 E(VDW )=7540.009 | | E(CDIH)=2147.823 E(NOE )=29424.110 E(PLAN)=309.075 | ------------------------------------------------------------------------------- NBONDS: found 16052 intra-atom interactions NBONDS: found 15850 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =31023.363 grad(E)=116.711 E(BOND)=1881.239 E(VDW )=5131.695 | | E(CDIH)=1361.046 E(NOE )=22366.406 E(PLAN)=282.977 | ------------------------------------------------------------------------------- NBONDS: found 15690 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =24964.858 grad(E)=86.914 E(BOND)=1119.366 E(VDW )=3586.270 | | E(CDIH)=1492.308 E(NOE )=18524.019 E(PLAN)=242.896 | ------------------------------------------------------------------------------- NBONDS: found 15583 intra-atom interactions NBONDS: found 15459 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =21197.295 grad(E)=62.403 E(BOND)=745.111 E(VDW )=2878.350 | | E(CDIH)=1198.543 E(NOE )=16158.044 E(PLAN)=217.246 | ------------------------------------------------------------------------------- NBONDS: found 15335 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =18729.358 grad(E)=49.058 E(BOND)=565.741 E(VDW )=2362.970 | | E(CDIH)=1124.708 E(NOE )=14482.044 E(PLAN)=193.895 | ------------------------------------------------------------------------------- NBONDS: found 15204 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =17095.969 grad(E)=35.014 E(BOND)=480.379 E(VDW )=1897.416 | | E(CDIH)=1070.659 E(NOE )=13454.136 E(PLAN)=193.379 | ------------------------------------------------------------------------------- NBONDS: found 15091 intra-atom interactions NBONDS: found 14902 intra-atom interactions NBONDS: found 15065 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =15931.112 grad(E)=41.345 E(BOND)=533.325 E(VDW )=1641.247 | | E(CDIH)=953.587 E(NOE )=12619.213 E(PLAN)=183.740 | ------------------------------------------------------------------------------- NBONDS: found 14562 intra-atom interactions NBONDS: found 14960 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15182.322 grad(E)=33.093 E(BOND)=518.922 E(VDW )=1630.265 | | E(CDIH)=924.276 E(NOE )=11931.578 E(PLAN)=177.281 | ------------------------------------------------------------------------------- NBONDS: found 14808 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =14035.088 grad(E)=33.590 E(BOND)=408.241 E(VDW )=1553.883 | | E(CDIH)=881.888 E(NOE )=11022.424 E(PLAN)=168.653 | ------------------------------------------------------------------------------- NBONDS: found 14658 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =12961.939 grad(E)=29.470 E(BOND)=427.765 E(VDW )=1401.911 | | E(CDIH)=768.292 E(NOE )=10202.274 E(PLAN)=161.696 | ------------------------------------------------------------------------------- NBONDS: found 14227 intra-atom interactions NBONDS: found 14576 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =12420.082 grad(E)=38.747 E(BOND)=352.125 E(VDW )=1324.456 | | E(CDIH)=972.392 E(NOE )=9611.500 E(PLAN)=159.610 | ------------------------------------------------------------------------------- NBONDS: found 14331 intra-atom interactions NBONDS: found 14491 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =11744.706 grad(E)=26.713 E(BOND)=329.451 E(VDW )=1227.380 | | E(CDIH)=788.649 E(NOE )=9248.988 E(PLAN)=150.238 | ------------------------------------------------------------------------------- NBONDS: found 14416 intra-atom interactions --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =11413.075 grad(E)=23.459 E(BOND)=283.815 E(VDW )=1160.547 | | E(CDIH)=756.315 E(NOE )=9079.011 E(PLAN)=133.386 | ------------------------------------------------------------------------------- NBONDS: found 14323 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =11167.812 grad(E)=28.494 E(BOND)=281.712 E(VDW )=1127.468 | | E(CDIH)=800.158 E(NOE )=8847.516 E(PLAN)=110.958 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =10991.007 grad(E)=11.975 E(BOND)=260.440 E(VDW )=1126.551 | | E(CDIH)=651.095 E(NOE )=8842.189 E(PLAN)=110.732 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =10989.491 grad(E)=11.861 E(BOND)=259.946 E(VDW )=1126.486 | | E(CDIH)=650.831 E(NOE )=8841.534 E(PLAN)=110.695 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =10989.491 grad(E)=11.861 E(BOND)=259.946 E(VDW )=1126.486 | | E(CDIH)=650.831 E(NOE )=8841.533 E(PLAN)=110.695 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =10989.491 grad(E)=11.861 E(BOND)=259.946 E(VDW )=1126.486 | | E(CDIH)=650.831 E(NOE )=8841.533 E(PLAN)=110.695 | ------------------------------------------------------------------------------- %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 14283 intra-atom interactions NBONDS: found 14273 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =99185.543 grad(E)=342.041 E(BOND)=13386.213 E(ANGL)=68198.892 | | E(VDW )=3084.664 E(CDIH)=1636.578 E(NOE )=12616.080 E(PLAN)=263.117 | ------------------------------------------------------------------------------- NBONDS: found 14253 intra-atom interactions NBONDS: found 14234 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64806.161 grad(E)=169.916 E(BOND)=5005.627 E(ANGL)=36728.260 | | E(VDW )=3878.889 E(CDIH)=2400.940 E(NOE )=16466.636 E(PLAN)=325.809 | ------------------------------------------------------------------------------- NBONDS: found 14164 intra-atom interactions NBONDS: found 14096 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =54352.838 grad(E)=104.806 E(BOND)=3241.077 E(ANGL)=27577.809 | | E(VDW )=4116.364 E(CDIH)=2601.573 E(NOE )=16510.571 E(PLAN)=305.444 | ------------------------------------------------------------------------------- NBONDS: found 14010 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =47887.686 grad(E)=110.836 E(BOND)=2504.184 E(ANGL)=20999.350 | | E(VDW )=4229.799 E(CDIH)=2855.691 E(NOE )=16998.687 E(PLAN)=299.975 | ------------------------------------------------------------------------------- NBONDS: found 13906 intra-atom interactions NBONDS: found 13848 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =43156.292 grad(E)=90.017 E(BOND)=2080.346 E(ANGL)=17570.552 | | E(VDW )=3876.057 E(CDIH)=2963.937 E(NOE )=16341.549 E(PLAN)=323.851 | ------------------------------------------------------------------------------- NBONDS: found 13762 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =39718.496 grad(E)=71.403 E(BOND)=2008.643 E(ANGL)=15313.769 | | E(VDW )=3340.588 E(CDIH)=3082.924 E(NOE )=15650.198 E(PLAN)=322.374 | ------------------------------------------------------------------------------- NBONDS: found 13681 intra-atom interactions NBONDS: found 13621 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37230.225 grad(E)=60.496 E(BOND)=1752.111 E(ANGL)=14157.915 | | E(VDW )=2948.592 E(CDIH)=3113.812 E(NOE )=14939.506 E(PLAN)=318.289 | ------------------------------------------------------------------------------- NBONDS: found 13517 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =35180.515 grad(E)=59.382 E(BOND)=1551.741 E(ANGL)=13338.882 | | E(VDW )=2633.525 E(CDIH)=3105.601 E(NOE )=14254.669 E(PLAN)=296.097 | ------------------------------------------------------------------------------- NBONDS: found 13404 intra-atom interactions NBONDS: found 13229 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33289.074 grad(E)=61.541 E(BOND)=1493.344 E(ANGL)=12592.706 | | E(VDW )=2302.320 E(CDIH)=3084.247 E(NOE )=13531.036 E(PLAN)=285.422 | ------------------------------------------------------------------------------- NBONDS: found 13106 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =31581.306 grad(E)=56.857 E(BOND)=1323.246 E(ANGL)=11592.806 | | E(VDW )=2133.927 E(CDIH)=3027.370 E(NOE )=13217.491 E(PLAN)=286.466 | ------------------------------------------------------------------------------- NBONDS: found 13028 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =29319.083 grad(E)=57.591 E(BOND)=1181.119 E(ANGL)=9718.817 | | E(VDW )=1843.644 E(CDIH)=3019.911 E(NOE )=13275.752 E(PLAN)=279.840 | ------------------------------------------------------------------------------- NBONDS: found 12946 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =27783.573 grad(E)=43.177 E(BOND)=1196.480 E(ANGL)=9104.346 | | E(VDW )=1673.551 E(CDIH)=2936.670 E(NOE )=12591.317 E(PLAN)=281.210 | ------------------------------------------------------------------------------- NBONDS: found 12873 intra-atom interactions NBONDS: found 12771 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =26600.234 grad(E)=41.411 E(BOND)=1081.713 E(ANGL)=8915.794 | | E(VDW )=1534.716 E(CDIH)=2875.599 E(NOE )=11918.692 E(PLAN)=273.720 | ------------------------------------------------------------------------------- NBONDS: found 12666 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =25671.448 grad(E)=37.028 E(BOND)=1086.305 E(ANGL)=8655.620 | | E(VDW )=1351.191 E(CDIH)=2754.942 E(NOE )=11564.449 E(PLAN)=258.941 | ------------------------------------------------------------------------------- NBONDS: found 12600 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =24915.121 grad(E)=31.038 E(BOND)=1037.377 E(ANGL)=8560.804 | | E(VDW )=1162.602 E(CDIH)=2680.558 E(NOE )=11211.890 E(PLAN)=261.892 | ------------------------------------------------------------------------------- NBONDS: found 12497 intra-atom interactions NBONDS: found 12410 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =23411.471 grad(E)=58.490 E(BOND)=1153.333 E(ANGL)=7422.946 | | E(VDW )=1066.566 E(CDIH)=2616.610 E(NOE )=10863.979 E(PLAN)=288.036 | ------------------------------------------------------------------------------- NBONDS: found 12377 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =22317.672 grad(E)=36.523 E(BOND)=981.064 E(ANGL)=6822.635 | | E(VDW )=1093.243 E(CDIH)=2548.724 E(NOE )=10574.140 E(PLAN)=297.865 | ------------------------------------------------------------------------------- NBONDS: found 12306 intra-atom interactions NBONDS: found 12292 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =21385.058 grad(E)=33.286 E(BOND)=863.929 E(ANGL)=6479.389 | | E(VDW )=1040.398 E(CDIH)=2479.375 E(NOE )=10205.068 E(PLAN)=316.899 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =20822.970 grad(E)=26.869 E(BOND)=841.776 E(ANGL)=6412.456 | | E(VDW )=987.969 E(CDIH)=2439.147 E(NOE )=9806.132 E(PLAN)=335.490 | ------------------------------------------------------------------------------- NBONDS: found 12249 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =20285.207 grad(E)=26.117 E(BOND)=791.015 E(ANGL)=6375.832 | | E(VDW )=926.873 E(CDIH)=2365.306 E(NOE )=9476.799 E(PLAN)=349.382 | ------------------------------------------------------------------------------- NBONDS: found 12186 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =19834.071 grad(E)=31.130 E(BOND)=789.509 E(ANGL)=6363.764 | | E(VDW )=873.324 E(CDIH)=2309.246 E(NOE )=9145.985 E(PLAN)=352.243 | ------------------------------------------------------------------------------- NBONDS: found 12124 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =19499.459 grad(E)=27.717 E(BOND)=752.260 E(ANGL)=6264.744 | | E(VDW )=800.964 E(CDIH)=2302.836 E(NOE )=9028.168 E(PLAN)=350.486 | ------------------------------------------------------------------------------- NBONDS: found 12018 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =19103.251 grad(E)=27.943 E(BOND)=737.148 E(ANGL)=6141.398 | | E(VDW )=717.428 E(CDIH)=2283.718 E(NOE )=8887.486 E(PLAN)=336.073 | ------------------------------------------------------------------------------- NBONDS: found 11938 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =18672.579 grad(E)=28.399 E(BOND)=721.123 E(ANGL)=5990.050 | | E(VDW )=655.569 E(CDIH)=2228.532 E(NOE )=8762.119 E(PLAN)=315.185 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =18316.643 grad(E)=27.598 E(BOND)=725.937 E(ANGL)=5890.229 | | E(VDW )=629.459 E(CDIH)=2209.642 E(NOE )=8576.701 E(PLAN)=284.676 | ------------------------------------------------------------------------------- NBONDS: found 11841 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =17984.305 grad(E)=21.689 E(BOND)=725.813 E(ANGL)=5780.966 | | E(VDW )=631.976 E(CDIH)=2204.475 E(NOE )=8380.116 E(PLAN)=260.959 | ------------------------------------------------------------------------------- NBONDS: found 11758 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =17636.960 grad(E)=28.499 E(BOND)=743.069 E(ANGL)=5825.931 | | E(VDW )=643.468 E(CDIH)=2129.710 E(NOE )=8045.951 E(PLAN)=248.830 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =17251.273 grad(E)=28.637 E(BOND)=703.035 E(ANGL)=5745.670 | | E(VDW )=625.331 E(CDIH)=2095.174 E(NOE )=7815.704 E(PLAN)=266.359 | ------------------------------------------------------------------------------- NBONDS: found 11633 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =16913.918 grad(E)=23.150 E(BOND)=687.613 E(ANGL)=5617.699 | | E(VDW )=599.399 E(CDIH)=2116.796 E(NOE )=7610.686 E(PLAN)=281.725 | ------------------------------------------------------------------------------- NBONDS: found 11519 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =16662.372 grad(E)=18.950 E(BOND)=644.291 E(ANGL)=5609.983 | | E(VDW )=560.985 E(CDIH)=2095.481 E(NOE )=7463.595 E(PLAN)=288.037 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.199541370E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : -0.03217 -0.07348 -0.02991 ang. mom. [amu A/ps] : 63584.83097 85688.56431 43627.97652 kin. ener. [Kcal/mol] : 0.59291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 11486 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22902.305 E(kin)=5864.740 temperature=2906.225 | | Etotal =17037.565 grad(E)=71.407 E(BOND)=64.429 E(ANGL)=560.998 | | E(DIHE)=0.000 E(IMPR)=6004.040 E(VDW )=560.985 E(CDIH)=2095.481 | | E(NOE )=7463.595 E(PLAN)=288.037 | ------------------------------------------------------------------------------- NBONDS: found 11445 intra-atom interactions NBONDS: found 11418 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11291 intra-atom interactions NBONDS: found 11284 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=21410.261 E(kin)=6664.138 temperature=3302.360 | | Etotal =14746.123 grad(E)=69.089 E(BOND)=2508.383 E(ANGL)=3794.699 | | E(DIHE)=0.000 E(IMPR)=2598.939 E(VDW )=434.050 E(CDIH)=1024.352 | | E(NOE )=4178.743 E(PLAN)=206.958 | ------------------------------------------------------------------------------- NBONDS: found 11238 intra-atom interactions NBONDS: found 11182 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11073 intra-atom interactions NBONDS: found 11061 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10947 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10945 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19273.642 E(kin)=6348.403 temperature=3145.900 | | Etotal =12925.239 grad(E)=65.659 E(BOND)=2163.700 E(ANGL)=3455.711 | | E(DIHE)=0.000 E(IMPR)=2152.883 E(VDW )=312.147 E(CDIH)=723.151 | | E(NOE )=3949.085 E(PLAN)=168.564 | ------------------------------------------------------------------------------- NBONDS: found 10955 intra-atom interactions NBONDS: found 10916 intra-atom interactions NBONDS: found 10929 intra-atom interactions NBONDS: found 10923 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10836 intra-atom interactions NBONDS: found 10851 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10838 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18554.815 E(kin)=6128.682 temperature=3037.019 | | Etotal =12426.134 grad(E)=66.236 E(BOND)=2157.469 E(ANGL)=3341.608 | | E(DIHE)=0.000 E(IMPR)=2000.117 E(VDW )=306.755 E(CDIH)=713.414 | | E(NOE )=3689.141 E(PLAN)=217.630 | ------------------------------------------------------------------------------- NBONDS: found 10849 intra-atom interactions NBONDS: found 10840 intra-atom interactions NBONDS: found 10803 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10817 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10863 intra-atom interactions NBONDS: found 10873 intra-atom interactions NBONDS: found 10806 intra-atom interactions NBONDS: found 10801 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17870.147 E(kin)=6102.596 temperature=3024.093 | | Etotal =11767.551 grad(E)=62.547 E(BOND)=2213.158 E(ANGL)=3311.558 | | E(DIHE)=0.000 E(IMPR)=1729.115 E(VDW )=139.875 E(CDIH)=787.801 | | E(NOE )=3434.730 E(PLAN)=151.313 | ------------------------------------------------------------------------------- NBONDS: found 10815 intra-atom interactions NBONDS: found 10814 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10705 intra-atom interactions NBONDS: found 10690 intra-atom interactions NBONDS: found 10667 intra-atom interactions NBONDS: found 10647 intra-atom interactions NBONDS: found 10630 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16926.946 E(kin)=5984.447 temperature=2965.545 | | Etotal =10942.499 grad(E)=65.359 E(BOND)=2325.291 E(ANGL)=2940.346 | | E(DIHE)=0.000 E(IMPR)=1796.224 E(VDW )=153.026 E(CDIH)=428.755 | | E(NOE )=3192.441 E(PLAN)=106.415 | ------------------------------------------------------------------------------- NBONDS: found 10611 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10624 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10603 intra-atom interactions NBONDS: found 10577 intra-atom interactions NBONDS: found 10592 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10568 intra-atom interactions NBONDS: found 10542 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16576.801 E(kin)=6077.433 temperature=3011.623 | | Etotal =10499.368 grad(E)=64.511 E(BOND)=2033.384 E(ANGL)=2968.870 | | E(DIHE)=0.000 E(IMPR)=1759.205 E(VDW )=201.466 E(CDIH)=267.876 | | E(NOE )=3137.193 E(PLAN)=131.374 | ------------------------------------------------------------------------------- NBONDS: found 10574 intra-atom interactions NBONDS: found 10581 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10289 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15917.261 E(kin)=6163.925 temperature=3054.484 | | Etotal =9753.335 grad(E)=62.930 E(BOND)=2042.524 E(ANGL)=2919.367 | | E(DIHE)=0.000 E(IMPR)=1538.039 E(VDW )=104.151 E(CDIH)=271.066 | | E(NOE )=2809.585 E(PLAN)=68.604 | ------------------------------------------------------------------------------- NBONDS: found 10225 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10208 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 10202 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21949.089 E(kin)=6369.208 temperature=3156.210 | | Etotal =15579.881 grad(E)=116.496 E(BOND)=3853.219 E(ANGL)=5528.146 | | E(DIHE)=0.000 E(IMPR)=3081.626 E(VDW )=156.344 E(CDIH)=175.382 | | E(NOE )=2729.788 E(PLAN)=55.376 | ------------------------------------------------------------------------------- NBONDS: found 10166 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10060 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9943 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17969.094 E(kin)=6409.063 temperature=3175.960 | | Etotal =11560.032 grad(E)=87.283 E(BOND)=2079.056 E(ANGL)=3546.003 | | E(DIHE)=0.000 E(IMPR)=2655.856 E(VDW )=120.536 E(CDIH)=281.031 | | E(NOE )=2756.767 E(PLAN)=120.782 | ------------------------------------------------------------------------------- NBONDS: found 9926 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9984 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 10000 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17077.065 E(kin)=5983.885 temperature=2965.266 | | Etotal =11093.180 grad(E)=85.871 E(BOND)=1994.378 E(ANGL)=3105.479 | | E(DIHE)=0.000 E(IMPR)=2630.656 E(VDW )=166.280 E(CDIH)=304.220 | | E(NOE )=2766.630 E(PLAN)=125.537 | ------------------------------------------------------------------------------- NBONDS: found 9956 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9832 intra-atom interactions NBONDS: found 9806 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16615.198 E(kin)=6455.332 temperature=3198.888 | | Etotal =10159.865 grad(E)=86.874 E(BOND)=2378.041 E(ANGL)=3266.206 | | E(DIHE)=0.000 E(IMPR)=1898.075 E(VDW )=248.336 E(CDIH)=272.464 | | E(NOE )=2005.776 E(PLAN)=90.967 | ------------------------------------------------------------------------------- NBONDS: found 9765 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9751 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9787 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9784 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15192.376 E(kin)=6046.240 temperature=2996.166 | | Etotal =9146.136 grad(E)=90.337 E(BOND)=2015.731 E(ANGL)=3325.244 | | E(DIHE)=0.000 E(IMPR)=1664.313 E(VDW )=161.610 E(CDIH)=236.166 | | E(NOE )=1610.919 E(PLAN)=132.152 | ------------------------------------------------------------------------------- NBONDS: found 9810 intra-atom interactions NBONDS: found 9808 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9851 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9851 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9941 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14761.328 E(kin)=6237.319 temperature=3090.854 | | Etotal =8524.009 grad(E)=83.632 E(BOND)=1922.806 E(ANGL)=2879.222 | | E(DIHE)=0.000 E(IMPR)=1719.592 E(VDW )=182.381 E(CDIH)=191.752 | | E(NOE )=1543.030 E(PLAN)=85.226 | ------------------------------------------------------------------------------- NBONDS: found 9950 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9959 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9931 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14682.856 E(kin)=5895.612 temperature=2921.523 | | Etotal =8787.243 grad(E)=87.987 E(BOND)=2035.528 E(ANGL)=3040.257 | | E(DIHE)=0.000 E(IMPR)=1657.725 E(VDW )=142.300 E(CDIH)=211.388 | | E(NOE )=1556.005 E(PLAN)=144.039 | ------------------------------------------------------------------------------- NBONDS: found 9885 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9831 intra-atom interactions NBONDS: found 9760 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9587 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14606.497 E(kin)=5880.929 temperature=2914.248 | | Etotal =8725.567 grad(E)=85.788 E(BOND)=1893.255 E(ANGL)=3209.857 | | E(DIHE)=0.000 E(IMPR)=1581.330 E(VDW )=154.768 E(CDIH)=236.400 | | E(NOE )=1569.591 E(PLAN)=80.366 | ------------------------------------------------------------------------------- NBONDS: found 9589 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9578 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 9570 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16496.550 E(kin)=6066.659 temperature=3006.284 | | Etotal =10429.891 grad(E)=93.010 E(BOND)=1933.178 E(ANGL)=2798.551 | | E(DIHE)=0.000 E(IMPR)=3499.865 E(VDW )=264.288 E(CDIH)=205.827 | | E(NOE )=1638.998 E(PLAN)=89.184 | ------------------------------------------------------------------------------- NBONDS: found 9579 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9535 intra-atom interactions NBONDS: found 9529 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9543 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9618 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15087.783 E(kin)=6318.618 temperature=3131.140 | | Etotal =8769.165 grad(E)=91.515 E(BOND)=2052.277 E(ANGL)=3055.057 | | E(DIHE)=0.000 E(IMPR)=918.988 E(VDW )=306.793 E(CDIH)=327.422 | | E(NOE )=1977.192 E(PLAN)=131.436 | ------------------------------------------------------------------------------- NBONDS: found 9653 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 10000 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14148.007 E(kin)=6065.179 temperature=3005.551 | | Etotal =8082.828 grad(E)=89.331 E(BOND)=1992.423 E(ANGL)=3044.019 | | E(DIHE)=0.000 E(IMPR)=806.072 E(VDW )=324.802 E(CDIH)=315.779 | | E(NOE )=1537.476 E(PLAN)=62.258 | ------------------------------------------------------------------------------- NBONDS: found 10055 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10116 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13580.365 E(kin)=5969.222 temperature=2958.000 | | Etotal =7611.143 grad(E)=86.904 E(BOND)=2038.057 E(ANGL)=2680.253 | | E(DIHE)=0.000 E(IMPR)=722.820 E(VDW )=308.249 E(CDIH)=272.300 | | E(NOE )=1511.121 E(PLAN)=78.341 | ------------------------------------------------------------------------------- NBONDS: found 10105 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10125 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10214 intra-atom interactions NBONDS: found 10245 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13461.229 E(kin)=5917.612 temperature=2932.425 | | Etotal =7543.617 grad(E)=88.599 E(BOND)=1875.000 E(ANGL)=2900.366 | | E(DIHE)=0.000 E(IMPR)=652.196 E(VDW )=307.047 E(CDIH)=295.627 | | E(NOE )=1472.279 E(PLAN)=41.103 | ------------------------------------------------------------------------------- NBONDS: found 10263 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10425 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10471 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13368.387 E(kin)=6032.600 temperature=2989.407 | | Etotal =7335.787 grad(E)=84.995 E(BOND)=1932.079 E(ANGL)=2606.970 | | E(DIHE)=0.000 E(IMPR)=676.507 E(VDW )=312.982 E(CDIH)=181.846 | | E(NOE )=1595.360 E(PLAN)=30.043 | ------------------------------------------------------------------------------- NBONDS: found 10589 intra-atom interactions NBONDS: found 10623 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10820 intra-atom interactions NBONDS: found 10846 intra-atom interactions NBONDS: found 10844 intra-atom interactions NBONDS: found 10819 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14799.538 E(kin)=6293.694 temperature=3118.790 | | Etotal =8505.844 grad(E)=94.661 E(BOND)=2197.010 E(ANGL)=3236.024 | | E(DIHE)=0.000 E(IMPR)=794.761 E(VDW )=343.971 E(CDIH)=262.031 | | E(NOE )=1639.669 E(PLAN)=32.378 | ------------------------------------------------------------------------------- NBONDS: found 10872 intra-atom interactions NBONDS: found 10872 intra-atom interactions NBONDS: found 10890 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10923 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10920 intra-atom interactions NBONDS: found 10902 intra-atom interactions NBONDS: found 10923 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 11020 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13637.726 E(kin)=6094.928 temperature=3020.293 | | Etotal =7542.798 grad(E)=92.110 E(BOND)=2254.456 E(ANGL)=2397.159 | | E(DIHE)=0.000 E(IMPR)=590.839 E(VDW )=357.005 E(CDIH)=247.000 | | E(NOE )=1653.553 E(PLAN)=42.786 | ------------------------------------------------------------------------------- NBONDS: found 11025 intra-atom interactions NBONDS: found 11068 intra-atom interactions NBONDS: found 11051 intra-atom interactions NBONDS: found 11087 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11138 intra-atom interactions NBONDS: found 11120 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 9835 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18181.051 E(kin)=6264.286 temperature=3104.217 | | Etotal =11916.766 grad(E)=173.674 E(BOND)=3661.908 E(ANGL)=5094.515 | | E(DIHE)=0.000 E(IMPR)=1387.211 E(VDW )=55.819 E(CDIH)=295.254 | | E(NOE )=1361.269 E(PLAN)=60.789 | ------------------------------------------------------------------------------- NBONDS: found 9847 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10186 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14460.768 E(kin)=6315.455 temperature=3129.573 | | Etotal =8145.313 grad(E)=133.338 E(BOND)=2279.037 E(ANGL)=3209.267 | | E(DIHE)=0.000 E(IMPR)=821.075 E(VDW )=59.284 E(CDIH)=254.873 | | E(NOE )=1469.479 E(PLAN)=52.298 | ------------------------------------------------------------------------------- NBONDS: found 10267 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10367 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10369 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14094.590 E(kin)=5736.049 temperature=2842.453 | | Etotal =8358.541 grad(E)=135.252 E(BOND)=2254.694 E(ANGL)=3275.402 | | E(DIHE)=0.000 E(IMPR)=892.911 E(VDW )=61.747 E(CDIH)=226.097 | | E(NOE )=1590.686 E(PLAN)=57.003 | ------------------------------------------------------------------------------- NBONDS: found 10358 intra-atom interactions NBONDS: found 10310 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10341 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10305 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13818.307 E(kin)=5987.392 temperature=2967.004 | | Etotal =7830.915 grad(E)=131.999 E(BOND)=2140.657 E(ANGL)=2885.163 | | E(DIHE)=0.000 E(IMPR)=878.282 E(VDW )=65.648 E(CDIH)=282.215 | | E(NOE )=1477.938 E(PLAN)=101.012 | ------------------------------------------------------------------------------- NBONDS: found 10298 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10438 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13783.077 E(kin)=5866.222 temperature=2906.959 | | Etotal =7916.854 grad(E)=128.022 E(BOND)=1975.288 E(ANGL)=3121.952 | | E(DIHE)=0.000 E(IMPR)=929.966 E(VDW )=73.197 E(CDIH)=350.063 | | E(NOE )=1410.774 E(PLAN)=55.615 | ------------------------------------------------------------------------------- NBONDS: found 10424 intra-atom interactions NBONDS: found 10387 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10442 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10429 intra-atom interactions NBONDS: found 10425 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13882.350 E(kin)=5736.533 temperature=2842.693 | | Etotal =8145.818 grad(E)=134.833 E(BOND)=2174.318 E(ANGL)=3270.164 | | E(DIHE)=0.000 E(IMPR)=920.154 E(VDW )=73.034 E(CDIH)=333.852 | | E(NOE )=1343.389 E(PLAN)=30.908 | ------------------------------------------------------------------------------- NBONDS: found 10403 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10495 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10407 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13976.722 E(kin)=6028.333 temperature=2987.292 | | Etotal =7948.389 grad(E)=131.696 E(BOND)=2039.837 E(ANGL)=2974.768 | | E(DIHE)=0.000 E(IMPR)=913.057 E(VDW )=72.275 E(CDIH)=329.434 | | E(NOE )=1555.677 E(PLAN)=63.343 | ------------------------------------------------------------------------------- NBONDS: found 10379 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10450 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10429 intra-atom interactions NBONDS: found 10422 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14168.429 E(kin)=6149.894 temperature=3047.531 | | Etotal =8018.535 grad(E)=131.897 E(BOND)=2101.242 E(ANGL)=3055.916 | | E(DIHE)=0.000 E(IMPR)=939.541 E(VDW )=71.106 E(CDIH)=234.863 | | E(NOE )=1565.903 E(PLAN)=49.965 | ------------------------------------------------------------------------------- NBONDS: found 10494 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10585 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10533 intra-atom interactions NBONDS: found 10612 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13951.997 E(kin)=6273.252 temperature=3108.660 | | Etotal =7678.745 grad(E)=130.305 E(BOND)=2069.607 E(ANGL)=3050.063 | | E(DIHE)=0.000 E(IMPR)=757.154 E(VDW )=74.801 E(CDIH)=239.323 | | E(NOE )=1439.504 E(PLAN)=48.292 | ------------------------------------------------------------------------------- NBONDS: found 10579 intra-atom interactions NBONDS: found 10553 intra-atom interactions NBONDS: found 10544 intra-atom interactions NBONDS: found 10570 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10651 intra-atom interactions NBONDS: found 10646 intra-atom interactions NBONDS: found 10610 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13748.099 E(kin)=6136.824 temperature=3041.054 | | Etotal =7611.275 grad(E)=130.008 E(BOND)=2186.169 E(ANGL)=2770.827 | | E(DIHE)=0.000 E(IMPR)=814.756 E(VDW )=68.850 E(CDIH)=283.718 | | E(NOE )=1413.722 E(PLAN)=73.234 | ------------------------------------------------------------------------------- NBONDS: found 10608 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10622 intra-atom interactions NBONDS: found 10598 intra-atom interactions NBONDS: found 10530 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10555 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13885.806 E(kin)=5873.301 temperature=2910.467 | | Etotal =8012.505 grad(E)=132.221 E(BOND)=2196.953 E(ANGL)=3034.598 | | E(DIHE)=0.000 E(IMPR)=823.386 E(VDW )=70.730 E(CDIH)=293.279 | | E(NOE )=1533.116 E(PLAN)=60.443 | ------------------------------------------------------------------------------- NBONDS: found 10582 intra-atom interactions NBONDS: found 10622 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10599 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10485 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13936.007 E(kin)=6108.154 temperature=3026.847 | | Etotal =7827.852 grad(E)=130.959 E(BOND)=2060.503 E(ANGL)=2954.224 | | E(DIHE)=0.000 E(IMPR)=901.484 E(VDW )=66.193 E(CDIH)=259.692 | | E(NOE )=1497.471 E(PLAN)=88.284 | ------------------------------------------------------------------------------- NBONDS: found 10486 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10535 intra-atom interactions NBONDS: found 10501 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13769.656 E(kin)=5980.842 temperature=2963.759 | | Etotal =7788.814 grad(E)=130.034 E(BOND)=2121.223 E(ANGL)=3064.489 | | E(DIHE)=0.000 E(IMPR)=878.527 E(VDW )=67.570 E(CDIH)=277.193 | | E(NOE )=1343.975 E(PLAN)=35.835 | ------------------------------------------------------------------------------- NBONDS: found 10515 intra-atom interactions NBONDS: found 10549 intra-atom interactions NBONDS: found 10636 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10473 intra-atom interactions NBONDS: found 10382 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13831.020 E(kin)=5993.405 temperature=2969.984 | | Etotal =7837.615 grad(E)=135.843 E(BOND)=2147.860 E(ANGL)=3115.679 | | E(DIHE)=0.000 E(IMPR)=778.351 E(VDW )=63.707 E(CDIH)=210.931 | | E(NOE )=1469.083 E(PLAN)=52.002 | ------------------------------------------------------------------------------- NBONDS: found 10396 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10251 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13800.336 E(kin)=6030.832 temperature=2988.531 | | Etotal =7769.504 grad(E)=132.091 E(BOND)=2172.795 E(ANGL)=2859.363 | | E(DIHE)=0.000 E(IMPR)=749.249 E(VDW )=62.490 E(CDIH)=204.360 | | E(NOE )=1677.135 E(PLAN)=44.112 | ------------------------------------------------------------------------------- NBONDS: found 10238 intra-atom interactions NBONDS: found 10188 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10291 intra-atom interactions NBONDS: found 10229 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13930.040 E(kin)=6014.110 temperature=2980.244 | | Etotal =7915.930 grad(E)=134.881 E(BOND)=2122.221 E(ANGL)=3080.996 | | E(DIHE)=0.000 E(IMPR)=924.209 E(VDW )=66.179 E(CDIH)=257.534 | | E(NOE )=1404.330 E(PLAN)=60.461 | ------------------------------------------------------------------------------- NBONDS: found 10249 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10218 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10301 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13818.189 E(kin)=6074.845 temperature=3010.341 | | Etotal =7743.344 grad(E)=130.843 E(BOND)=2036.935 E(ANGL)=3067.188 | | E(DIHE)=0.000 E(IMPR)=881.533 E(VDW )=69.158 E(CDIH)=216.571 | | E(NOE )=1412.490 E(PLAN)=59.468 | ------------------------------------------------------------------------------- NBONDS: found 10339 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10199 intra-atom interactions NBONDS: found 10151 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13952.947 E(kin)=6048.511 temperature=2997.291 | | Etotal =7904.436 grad(E)=129.265 E(BOND)=2091.891 E(ANGL)=3044.315 | | E(DIHE)=0.000 E(IMPR)=846.335 E(VDW )=63.464 E(CDIH)=246.897 | | E(NOE )=1506.401 E(PLAN)=105.133 | ------------------------------------------------------------------------------- NBONDS: found 10165 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10218 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10052 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13860.747 E(kin)=5955.171 temperature=2951.037 | | Etotal =7905.576 grad(E)=135.671 E(BOND)=2186.574 E(ANGL)=3066.043 | | E(DIHE)=0.000 E(IMPR)=932.977 E(VDW )=60.159 E(CDIH)=208.737 | | E(NOE )=1389.678 E(PLAN)=61.408 | ------------------------------------------------------------------------------- NBONDS: found 9957 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9901 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9848 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13836.432 E(kin)=5999.253 temperature=2972.882 | | Etotal =7837.179 grad(E)=129.578 E(BOND)=2186.593 E(ANGL)=2902.730 | | E(DIHE)=0.000 E(IMPR)=970.464 E(VDW )=52.902 E(CDIH)=266.819 | | E(NOE )=1403.520 E(PLAN)=54.152 | ------------------------------------------------------------------------------- NBONDS: found 9814 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9673 intra-atom interactions NBONDS: found 9628 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13855.138 E(kin)=6174.592 temperature=3059.770 | | Etotal =7680.546 grad(E)=129.836 E(BOND)=1859.069 E(ANGL)=3028.392 | | E(DIHE)=0.000 E(IMPR)=866.918 E(VDW )=51.433 E(CDIH)=273.808 | | E(NOE )=1550.794 E(PLAN)=50.131 | ------------------------------------------------------------------------------- NBONDS: found 9577 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9505 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13896.334 E(kin)=5929.870 temperature=2938.500 | | Etotal =7966.464 grad(E)=130.087 E(BOND)=2214.329 E(ANGL)=3205.201 | | E(DIHE)=0.000 E(IMPR)=739.311 E(VDW )=51.228 E(CDIH)=274.252 | | E(NOE )=1448.200 E(PLAN)=33.943 | ------------------------------------------------------------------------------- NBONDS: found 9500 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9663 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9711 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13838.258 E(kin)=5818.630 temperature=2883.375 | | Etotal =8019.628 grad(E)=132.758 E(BOND)=2127.072 E(ANGL)=3275.698 | | E(DIHE)=0.000 E(IMPR)=774.224 E(VDW )=53.470 E(CDIH)=235.237 | | E(NOE )=1514.068 E(PLAN)=39.860 | ------------------------------------------------------------------------------- NBONDS: found 9697 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9718 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9749 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9875 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13920.118 E(kin)=6044.129 temperature=2995.120 | | Etotal =7875.989 grad(E)=128.815 E(BOND)=2045.172 E(ANGL)=3059.338 | | E(DIHE)=0.000 E(IMPR)=810.619 E(VDW )=58.993 E(CDIH)=283.458 | | E(NOE )=1547.952 E(PLAN)=70.457 | ------------------------------------------------------------------------------- NBONDS: found 9879 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10022 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13900.720 E(kin)=6046.026 temperature=2996.060 | | Etotal =7854.694 grad(E)=130.750 E(BOND)=1952.102 E(ANGL)=3140.012 | | E(DIHE)=0.000 E(IMPR)=970.774 E(VDW )=59.798 E(CDIH)=283.786 | | E(NOE )=1402.910 E(PLAN)=45.313 | ------------------------------------------------------------------------------- NBONDS: found 10008 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10032 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13862.795 E(kin)=5814.027 temperature=2881.095 | | Etotal =8048.768 grad(E)=134.519 E(BOND)=2296.221 E(ANGL)=3003.718 | | E(DIHE)=0.000 E(IMPR)=840.947 E(VDW )=63.784 E(CDIH)=256.953 | | E(NOE )=1525.742 E(PLAN)=61.403 | ------------------------------------------------------------------------------- NBONDS: found 10041 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9952 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13847.674 E(kin)=6186.833 temperature=3065.836 | | Etotal =7660.840 grad(E)=124.200 E(BOND)=1993.538 E(ANGL)=3051.280 | | E(DIHE)=0.000 E(IMPR)=854.220 E(VDW )=62.801 E(CDIH)=297.534 | | E(NOE )=1348.670 E(PLAN)=52.797 | ------------------------------------------------------------------------------- NBONDS: found 10005 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10051 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10118 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13917.458 E(kin)=5957.806 temperature=2952.343 | | Etotal =7959.651 grad(E)=136.246 E(BOND)=1909.686 E(ANGL)=3021.063 | | E(DIHE)=0.000 E(IMPR)=1024.042 E(VDW )=61.027 E(CDIH)=279.034 | | E(NOE )=1585.969 E(PLAN)=78.831 | ------------------------------------------------------------------------------- NBONDS: found 10135 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10097 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10022 intra-atom interactions NBONDS: found 10087 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13869.049 E(kin)=6089.366 temperature=3017.536 | | Etotal =7779.684 grad(E)=134.224 E(BOND)=2033.431 E(ANGL)=3145.609 | | E(DIHE)=0.000 E(IMPR)=868.525 E(VDW )=65.374 E(CDIH)=231.613 | | E(NOE )=1385.069 E(PLAN)=50.064 | ------------------------------------------------------------------------------- NBONDS: found 10082 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 10002 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13857.904 E(kin)=5807.671 temperature=2877.945 | | Etotal =8050.233 grad(E)=130.351 E(BOND)=2216.990 E(ANGL)=3249.318 | | E(DIHE)=0.000 E(IMPR)=779.205 E(VDW )=61.143 E(CDIH)=178.718 | | E(NOE )=1497.504 E(PLAN)=67.355 | ------------------------------------------------------------------------------- NBONDS: found 10013 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10087 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13830.080 E(kin)=6209.529 temperature=3077.082 | | Etotal =7620.551 grad(E)=129.658 E(BOND)=2110.506 E(ANGL)=2980.318 | | E(DIHE)=0.000 E(IMPR)=757.389 E(VDW )=60.743 E(CDIH)=212.120 | | E(NOE )=1458.669 E(PLAN)=40.807 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 10083 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22602.398 E(kin)=6209.529 temperature=3077.082 | | Etotal =16392.869 grad(E)=319.102 E(BOND)=5276.264 E(ANGL)=7450.795 | | E(DIHE)=0.000 E(IMPR)=1893.472 E(VDW )=60.743 E(CDIH)=212.120 | | E(NOE )=1458.669 E(PLAN)=40.807 | ------------------------------------------------------------------------------- NBONDS: found 10094 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 9977 intra-atom interactions NBONDS: found 10000 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16157.712 E(kin)=6400.804 temperature=3171.867 | | Etotal =9756.908 grad(E)=216.159 E(BOND)=2506.341 E(ANGL)=3904.309 | | E(DIHE)=0.000 E(IMPR)=955.881 E(VDW )=59.534 E(CDIH)=236.233 | | E(NOE )=2032.645 E(PLAN)=61.965 | ------------------------------------------------------------------------------- NBONDS: found 10060 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10051 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10121 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15364.529 E(kin)=5997.215 temperature=2971.872 | | Etotal =9367.314 grad(E)=214.394 E(BOND)=2407.379 E(ANGL)=3518.746 | | E(DIHE)=0.000 E(IMPR)=923.828 E(VDW )=59.434 E(CDIH)=283.375 | | E(NOE )=2069.117 E(PLAN)=105.434 | ------------------------------------------------------------------------------- NBONDS: found 10045 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 10034 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15159.777 E(kin)=6118.088 temperature=3031.770 | | Etotal =9041.689 grad(E)=212.914 E(BOND)=2204.831 E(ANGL)=3246.820 | | E(DIHE)=0.000 E(IMPR)=966.758 E(VDW )=59.332 E(CDIH)=342.926 | | E(NOE )=2161.123 E(PLAN)=59.898 | ------------------------------------------------------------------------------- NBONDS: found 9986 intra-atom interactions NBONDS: found 10022 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10202 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14934.036 E(kin)=6172.818 temperature=3058.890 | | Etotal =8761.218 grad(E)=206.657 E(BOND)=2083.901 E(ANGL)=2930.890 | | E(DIHE)=0.000 E(IMPR)=932.167 E(VDW )=62.239 E(CDIH)=306.204 | | E(NOE )=2381.486 E(PLAN)=64.330 | ------------------------------------------------------------------------------- NBONDS: found 10181 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10272 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10469 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13893.158 E(kin)=5930.883 temperature=2939.001 | | Etotal =7962.275 grad(E)=211.543 E(BOND)=2132.070 E(ANGL)=2948.529 | | E(DIHE)=0.000 E(IMPR)=780.351 E(VDW )=68.101 E(CDIH)=169.436 | | E(NOE )=1741.722 E(PLAN)=122.066 | ------------------------------------------------------------------------------- NBONDS: found 10519 intra-atom interactions NBONDS: found 10626 intra-atom interactions NBONDS: found 10668 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10720 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10739 intra-atom interactions NBONDS: found 10771 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13712.659 E(kin)=5866.089 temperature=2906.893 | | Etotal =7846.571 grad(E)=201.872 E(BOND)=2035.388 E(ANGL)=2755.983 | | E(DIHE)=0.000 E(IMPR)=815.104 E(VDW )=72.878 E(CDIH)=251.506 | | E(NOE )=1767.974 E(PLAN)=147.738 | ------------------------------------------------------------------------------- NBONDS: found 10799 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10768 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10668 intra-atom interactions NBONDS: found 10659 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13787.834 E(kin)=6018.261 temperature=2982.301 | | Etotal =7769.573 grad(E)=200.169 E(BOND)=1925.966 E(ANGL)=2784.401 | | E(DIHE)=0.000 E(IMPR)=875.054 E(VDW )=69.426 E(CDIH)=261.637 | | E(NOE )=1734.009 E(PLAN)=119.080 | ------------------------------------------------------------------------------- NBONDS: found 10587 intra-atom interactions NBONDS: found 10538 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10504 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 19:35:10 created by user: X-PLOR>ATOM 1 P GUA 1 13.529 4.261 8.025 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.056 2.292 8.788 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 10.711 3.597 9.858 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.349 2.953 7.341 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.508 1.169 8.793 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.384 5.160 7.114 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.101 5.140 6.899 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.587 3.876 6.032 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 12.031 2.677 6.582 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 12.009 4.111 5.718 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.969 2.260 6.710 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.729 4.616 5.523 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.175 2.578 6.080 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 9.912 3.250 5.611 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.428 3.647 4.476 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.877 1.688 4.800 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.810 3.170 3.016 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.634 3.501 1.756 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.880 0.822 3.605 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.351 0.918 3.953 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.187 1.330 1.848 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.927 2.328 2.155 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.403 3.130 2.199 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.458 4.187 1.363 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.097 4.477 1.999 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.466 5.055 2.986 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.951 2.495 4.128 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.774 5.659 3.879 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.949 2.154 4.944 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.638 3.454 5.531 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.204 3.440 4.436 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.819 3.923 6.048 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 9.981 4.095 5.369 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.909 3.435 5.643 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 8.668 3.488 6.731 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.343 3.402 6.476 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.367 0.308 7.553 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.515 2.389 8.126 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.553 2.062 8.017 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 10.001 0.984 6.728 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.814 0.934 7.066 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.287 2.132 5.668 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.584 -0.280 6.632 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.541 0.116 6.035 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 7.686 1.218 6.247 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.629 0.365 4.944 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.449 1.588 5.599 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 7.839 0.416 5.144 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 7.417 2.292 5.323 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.163 1.428 3.142 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.334 1.458 2.721 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.558 1.379 1.496 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.663 -0.580 2.225 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.845 -1.288 2.426 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.714 -0.682 1.690 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.153 1.851 2.624 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.576 1.882 0.097 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.306 2.014 1.451 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.061 3.655 0.614 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.506 2.514 2.581 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.413 1.835 3.824 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.137 0.921 4.070 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.218 2.332 4.457 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.749 0.964 4.618 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.207 1.305 4.972 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.675 -1.302 4.318 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.880 -1.636 5.379 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.430 1.164 6.194 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.770 0.981 5.129 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.687 -0.188 6.421 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.553 -2.531 6.545 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.585 -3.513 6.398 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 10.161 -2.398 6.429 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.236 -2.207 7.297 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.096 -4.780 4.476 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 9.152 -2.520 4.822 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.986 -2.760 5.496 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.996 -2.406 5.286 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 6.471 -2.353 5.776 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.729 -2.008 4.053 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.045 -2.989 3.464 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.600 -1.991 3.192 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.305 -2.139 2.534 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.057 -0.678 3.375 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.642 -1.087 3.706 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.925 -0.392 2.312 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.128 -1.281 2.205 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.007 1.709 2.347 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.824 1.166 2.626 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 5.984 2.719 1.792 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.369 2.012 1.242 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.241 1.477 0.728 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.242 2.765 3.158 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.693 1.231 2.327 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.451 -3.099 4.111 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.175 -3.143 3.161 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.450 -2.991 3.778 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.446 -2.798 4.618 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.198 -3.350 4.867 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.601 -2.147 3.606 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.364 -4.386 5.011 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.314 -4.930 6.024 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.389 -6.369 3.622 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.782 -5.529 4.996 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.126 -4.663 4.012 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.066 -3.748 4.969 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.161 -3.992 4.422 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.842 -4.300 4.184 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.560 -4.993 2.644 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.539 -4.809 3.193 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.484 -4.531 1.867 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.537 -3.827 1.604 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.964 -3.707 2.054 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.341 -2.550 1.493 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.879 -1.572 2.437 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.547 -4.174 -1.207 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.123 -3.384 -1.227 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 5.217 -2.932 -1.584 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 5.391 -0.863 -0.849 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.506 0.445 1.547 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.948 1.878 0.635 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.883 0.540 0.907 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.659 1.003 0.286 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.787 -0.620 2.003 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.652 -1.478 2.584 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.291 -1.793 3.701 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.499 -2.866 2.592 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.155 -4.545 1.802 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.131 -3.920 1.530 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.022 -5.334 1.084 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.651 -4.400 2.804 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.946 -5.301 2.493 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.055 -4.147 3.206 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.893 -5.601 2.645 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.578 -7.305 2.425 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.066 -5.859 3.192 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.404 -6.932 3.345 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.732 -6.138 2.480 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.864 -6.299 1.144 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.897 -5.738 1.408 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.780 -6.181 2.063 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.852 -6.166 1.488 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.435 -5.395 1.755 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.439 -5.450 0.438 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.458 -4.894 -1.046 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.151 -5.301 -1.146 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.022 -3.888 1.343 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.574 -3.904 -1.370 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.082 -3.770 -2.325 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.692 -3.050 -2.626 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.677 -3.304 -1.892 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.873 -2.591 -1.273 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.726 -1.551 -2.372 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.460 -0.474 -0.854 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.433 -0.036 -0.888 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.129 -0.247 0.579 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.837 1.770 0.972 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.728 -2.873 -0.257 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.729 -3.119 1.998 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.703 -3.758 1.460 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.985 -3.554 1.722 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.026 -4.921 0.767 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.661 -3.747 1.104 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.425 -5.486 0.799 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.748 -5.404 1.068 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.846 -6.274 0.865 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.518 -4.925 1.095 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.438 -6.398 -0.004 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 0.946 -6.652 2.465 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.676 -7.985 -0.445 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.750 -7.951 1.584 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.904 -7.074 1.476 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.582 -5.594 -2.365 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.860 -6.029 -0.555 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.124 -6.752 -0.084 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 0.055 -6.218 -2.097 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.450 -6.147 -1.366 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.659 -4.657 -2.065 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 0.088 -4.506 -2.095 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.057 -3.620 -1.719 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -1.009 -3.817 -0.647 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.390 -3.597 -3.381 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.334 -1.639 -0.516 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -1.051 -1.300 -1.517 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.411 -1.457 -2.398 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.366 -1.580 -3.113 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.480 -0.837 -1.934 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.496 -1.206 -1.004 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.345 -0.176 -0.380 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.046 -0.459 -0.467 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.226 0.528 0.074 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.690 -2.000 1.608 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.284 -1.938 1.345 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.294 -4.260 -0.018 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.272 -3.498 -0.110 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.804 -4.424 -2.298 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.325 -3.659 -1.599 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -0.679 -4.766 -2.524 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -1.132 -4.495 -2.210 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.447 -5.840 -0.815 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.044 -5.512 -0.035 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.503 -5.573 -0.338 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.751 -6.619 -1.662 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.305 -7.279 -3.345 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.239 -7.405 -3.076 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.484 -6.695 -1.857 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.958 -4.666 -4.618 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.460 -5.939 -2.699 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.308 -5.443 -3.232 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.745 -4.360 -3.165 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.792 -5.113 -3.012 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.216 -3.263 -3.018 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.286 -2.878 -3.638 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.918 -2.458 -2.944 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.040 -2.776 -2.571 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.946 -2.036 -3.892 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.447 -0.606 -2.823 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.833 0.031 -2.236 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.186 0.499 -4.423 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.009 -0.276 -4.234 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.598 1.289 -3.183 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -1.883 0.764 -2.300 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.245 1.229 -1.958 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.053 -0.078 -2.794 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.234 0.582 1.354 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.949 -1.413 -3.493 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.804 -2.184 -0.011 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.909 -3.384 -2.486 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -1.951 -3.378 -0.963 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.548 -3.112 -2.955 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.873 -2.978 -1.716 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -4.306 -2.747 -2.926 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.163 -3.568 -4.228 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.451 -5.505 -2.836 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.922 -4.560 -0.055 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.049 -5.327 -2.127 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.449 -5.171 -4.898 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.934 -4.363 -5.025 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.064 -5.695 -4.021 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -6.344 -5.792 -2.940 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -5.077 -6.691 -1.202 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.049 -7.042 -3.405 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.963 -6.766 -1.936 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -6.487 -6.415 0.180 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -5.916 -5.576 -2.490 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.905 -5.318 -1.629 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.843 -5.631 -0.383 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.016 -4.335 -0.309 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.053 -5.950 -2.104 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.342 -5.484 0.552 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.295 -4.540 -0.342 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.411 -6.449 -0.681 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.492 -6.743 -3.146 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -6.005 -5.307 -3.762 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.369 -6.634 -0.858 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.792 -5.606 -5.490 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.641 -7.274 0.102 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.720 -7.348 -4.674 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.422 -5.154 0.843 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -3.386 -4.525 1.011 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -8.089 -4.990 -1.911 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.943 -3.339 0.269 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.891 -5.500 -3.309 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.838 -5.040 -1.905 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -6.727 -6.820 -1.410 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.426 -5.853 0.167 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.549 -6.315 1.076 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.815 -7.111 -1.358 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.173 -6.864 -3.164 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.271 -6.785 -1.299 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.597 -6.067 0.707 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.891 -6.632 0.262 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.394 -6.691 0.238 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -11.308 -5.430 -2.095 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.358 -5.689 2.228 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.584 -5.919 1.234 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.787 -3.771 0.439 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.693 -4.878 -0.473 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.921 -2.954 1.500 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -10.092 -4.654 -0.493 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.233 -5.534 -0.160 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.379 -4.504 -0.027 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.278 -4.745 3.380 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.251 -5.597 2.325 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.599 -5.532 1.614 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.544 -6.988 2.178 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.482 -6.057 -0.566 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.572 -4.685 2.291 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.219 -4.984 -0.241 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.480 -4.916 0.128 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.006 -4.415 2.376 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.925 -3.236 2.210 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.092 -4.496 1.695 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.572 -5.419 3.465 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.143 -4.607 -0.649 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.166 -5.417 2.699 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.841 -4.166 0.658 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.301 -5.977 3.933 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.973 -6.525 2.475 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.786 -6.830 2.169 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.993 -4.527 0.125 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.550 -4.822 -0.346 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.270 -4.705 4.281 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.851 -3.035 0.556 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.937 -3.585 2.115 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.831 -2.539 4.361 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.698 -4.651 2.683 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.605 -3.193 1.581 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.227 -2.961 1.177 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.998 -3.913 2.849 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -15.362 -3.712 0.880 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.212 -3.487 3.700 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -16.279 -3.955 3.070 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.886 -3.408 -0.818 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.484 -4.400 4.073 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.693 -3.984 1.473 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.080 -5.338 4.957 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -14.347 -4.798 6.484 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -17.267 -4.291 0.266 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.771 -3.654 4.704 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.945 -3.596 -1.358 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.517 -3.011 -0.431 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.137 -1.771 1.452 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -12.426 -2.649 4.473 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.144 -3.470 0.390 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.174 -2.158 -0.720 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -12.880 -3.222 4.413 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -15.256 -2.124 1.258 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -16.340 -1.789 2.751 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.958 -3.774 -0.304 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.753 -1.473 5.066 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.278 -1.516 3.431 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.589 0.228 3.143 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.197 0.615 3.843 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.428 -0.016 5.271 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -15.038 1.932 2.147 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.749 1.076 3.976 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.413 -0.235 2.814 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -12.720 -0.094 4.777 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.359 0.309 3.632 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.433 -1.419 2.266 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.803 -0.605 0.430 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.872 -0.169 3.249 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.115 1.061 -1.238 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -12.822 2.579 5.210 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.195 0.182 0.567 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.618 -0.809 1.878 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.701 -0.442 -0.653 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -13.385 -0.831 6.401 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -16.175 1.372 0.705 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.434 -0.401 -1.719 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.655 -1.483 4.273 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -14.063 -0.645 -0.218 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.448 -1.497 2.956 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.273 1.628 1.398 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.129 0.715 4.157 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -12.078 1.697 4.937 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.390 1.079 -0.411 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.965 0.187 2.049 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.335 -0.239 3.590 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.516 1.310 0.710 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.494 2.703 1.398 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.569 3.186 -0.486 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -15.459 2.263 -0.773 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.781 2.947 5.342 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.486 4.582 0.025 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -10.783 3.754 4.794 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -13.279 5.056 3.606 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.592 5.511 3.024 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.034 5.406 4.597 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.506 4.587 2.351 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.375 4.728 1.135 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.510 4.552 3.125 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.105 4.524 -0.142 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.005 3.622 3.091 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.533 2.264 2.885 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.876 4.237 1.037 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.556 5.244 4.492 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -14.010 5.313 0.814 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.307 5.222 1.212 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.421 4.895 3.395 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.168 3.070 4.824 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.572 4.344 3.202 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.989 3.538 -1.593 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.227 4.911 2.515 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.858 4.447 0.853 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.530 4.572 4.020 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.447 6.441 2.018 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.754 6.298 0.909 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.870 3.542 2.277 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.230 4.757 5.363 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.544 7.534 -0.312 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.592 5.732 4.472 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.679 6.343 0.800 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.627 5.300 2.683 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.703 6.414 4.029 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.699 6.678 3.727 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.444 6.551 4.314 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.483 6.552 2.371 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.427 5.197 3.771 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.461 7.242 1.406 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.119 6.610 2.575 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.022 6.763 1.407 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.770 6.470 3.702 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.218 7.090 3.255 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.688 6.444 0.556 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.318 7.708 2.679 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.916 6.898 -0.971 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.047 7.850 -0.546 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.108 7.433 0.152 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.288 7.334 5.461 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.423 7.384 -3.274 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -7.260 8.146 4.408 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.402 6.366 -1.188 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.482 6.218 2.299 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.639 6.114 3.089 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.354 4.862 2.943 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.291 6.326 2.259 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.961 5.755 2.568 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.341 7.419 2.288 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.534 7.307 0.980 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.792 5.974 1.584 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.398 4.483 2.127 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.214 7.174 2.734 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.483 7.488 0.902 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.568 7.776 -1.796 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.201 8.839 0.907 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.041 6.425 1.768 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.154 7.444 0.588 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -6.452 7.710 -1.275 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.137 8.079 0.800 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.724 7.859 -0.513 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.156 5.695 2.135 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.994 7.281 -1.019 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.797 6.950 0.518 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.475 5.309 -0.331 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.362 6.803 0.295 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -6.541 5.681 -2.967 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.714 6.401 -1.369 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.793 5.965 -3.198 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.286 6.082 -1.828 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -3.805 6.905 -3.411 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.514 7.416 -3.399 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.280 7.831 -4.571 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.444 9.115 -2.165 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -4.577 9.607 -2.300 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.486 6.577 -2.383 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.060 6.730 2.233 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.846 6.334 2.157 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.434 4.815 1.881 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.954 7.562 -1.623 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.335 7.121 -0.815 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.272 8.167 0.188 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.600 8.061 -0.227 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.456 7.202 0.383 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.320 6.372 -0.722 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -2.595 7.537 0.622 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.784 8.446 -1.442 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.147 7.533 -3.249 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.784 8.925 -0.464 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.960 7.055 -3.078 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.909 7.257 -3.223 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.321 6.586 -2.729 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -3.365 6.315 -2.991 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.597 5.758 -2.513 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.186 6.209 -1.696 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.557 5.186 -3.301 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.196 5.079 -2.886 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.501 3.362 -0.816 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.476 4.089 -2.968 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.917 4.020 -1.726 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.673 4.371 -1.051 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.763 3.526 -3.317 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.366 2.367 -3.126 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.427 2.865 -3.224 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.001 4.219 0.302 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.610 3.145 1.147 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -2.208 3.015 0.031 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.404 1.747 0.947 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.964 3.774 -0.409 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.835 3.703 0.288 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.461 5.330 -3.087 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.314 3.650 -2.453 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.128 3.975 -3.279 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -0.983 4.650 -2.886 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.268 5.507 -3.201 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.523 4.980 -2.468 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.029 5.698 -2.958 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.493 6.382 -5.275 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.146 5.804 -6.530 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.180 6.690 -5.517 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.456 5.579 -4.145 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.390 4.523 -5.965 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.817 4.307 -6.433 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.683 4.498 -4.820 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.443 4.084 -5.155 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.827 4.090 -5.465 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.803 2.724 -6.131 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 0.308 2.701 -4.765 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.617 1.199 -4.204 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.651 2.013 -4.575 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.630 3.753 -2.044 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.312 2.705 -0.652 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.171 1.922 -4.425 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.360 1.253 -1.989 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.708 1.416 -0.927 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.253 3.339 -1.029 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.403 2.716 -1.038 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.127 1.940 -0.239 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.680 2.071 -0.419 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -1.110 3.052 -0.994 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.557 2.880 -0.824 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.270 2.171 -5.998 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.742 2.011 -2.980 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.468 2.496 -4.694 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.328 1.441 -5.377 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.919 4.493 -4.683 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 1.212 3.669 -3.011 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.310 2.998 -5.305 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.314 4.031 -7.124 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.786 3.405 -7.770 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.050 3.880 -8.414 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.200 3.831 -5.584 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.226 1.964 -6.027 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.660 1.358 -6.483 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.024 2.106 -5.533 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.354 1.386 -5.918 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.044 0.953 -6.129 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.717 0.458 -5.253 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.621 -1.005 -5.143 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.010 0.378 -3.985 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.086 2.097 -3.501 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 0.270 0.660 -3.893 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.422 0.879 -3.608 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.628 0.215 -4.773 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.579 -1.125 -4.229 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.940 1.442 -1.132 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.773 2.415 -3.180 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.907 1.920 0.192 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.476 1.901 -0.179 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.651 0.560 -0.436 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.236 1.632 -1.029 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.566 2.436 -1.172 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.845 -0.492 -4.981 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.445 -0.320 -4.244 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.641 -0.170 -5.114 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.144 -1.097 -5.641 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.483 1.928 -5.282 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.200 1.494 -4.225 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.601 0.264 -6.158 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.143 0.874 -7.942 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.888 1.341 -8.242 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.115 1.259 -7.603 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.526 1.295 -6.836 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.024 0.148 -7.012 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 2.834 -0.967 -6.241 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.191 0.444 -6.417 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.756 -1.017 -6.188 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.686 1.063 -5.148 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.252 -2.433 -4.332 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.054 -1.951 -4.812 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.328 -1.500 -4.541 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.876 0.141 -3.924 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.470 -0.510 -4.845 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.196 -0.686 -4.097 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 5.086 1.215 -2.963 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.137 2.303 -2.881 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.621 1.101 -0.883 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.429 0.454 -1.569 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.543 1.929 -2.589 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.678 1.693 -0.625 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.661 0.972 -3.885 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.218 1.340 -1.315 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.774 -0.995 -4.468 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 4.987 0.310 -3.054 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.598 -1.251 -5.355 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.950 -0.649 -3.587 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.545 -0.939 -5.417 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.624 0.202 -4.612 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 4.627 -1.054 -6.343 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.297 -1.362 -6.969 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.435 0.150 -7.663 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 7.210 0.639 -7.048 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.867 -0.493 -6.216 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.877 -1.432 -5.909 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.653 -3.145 -4.767 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.123 -2.427 -4.659 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.971 -1.815 -4.978 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.032 -1.641 -4.421 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.240 -3.966 -3.944 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.891 -1.135 -4.381 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.129 -2.795 -3.011 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.688 0.109 -3.850 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.560 -2.112 -2.611 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.025 -1.377 -2.442 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.345 1.029 -0.066 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.571 -1.011 0.883 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 6.840 -0.881 0.982 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.190 -0.806 0.419 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 8.411 0.806 -0.520 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.432 1.518 0.259 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.677 0.673 -1.876 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.050 2.331 -0.144 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.413 0.453 -2.795 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.615 0.627 -3.212 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.677 -0.702 -3.305 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.305 0.094 -3.535 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.589 -3.437 -3.411 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.308 -1.803 -3.054 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.063 -2.042 -3.906 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.250 -2.319 -3.000 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.351 -1.062 -4.956 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.394 -0.208 -3.554 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.635 -1.037 -4.399 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.728 -2.515 -4.965 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.362 -2.960 -5.694 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.769 0.292 -6.285 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.176 -2.075 -3.187 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.201 -1.395 -4.892 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.839 -0.606 -4.421 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.259 -3.129 -3.363 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.172 -0.602 -3.147 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.805 -1.077 -3.817 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.936 -1.709 -1.713 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 11.050 -2.580 -1.546 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 8.980 -2.283 -1.187 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.061 -1.227 -1.975 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.787 -0.794 -2.951 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.328 -0.773 -1.424 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.740 1.850 -1.278 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.806 -0.646 -0.291 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.779 1.835 -0.091 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 10.470 1.074 -1.571 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.560 2.681 -0.153 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.501 1.122 -0.584 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.540 2.699 0.460 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.458 1.310 -2.663 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.734 0.601 -2.289 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.645 -3.405 -1.268 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.696 -1.036 -0.312 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.654 -1.860 -0.688 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.433 -3.372 -0.351 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.173 0.297 -2.962 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.679 -1.317 -2.489 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.596 -1.288 -2.314 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.235 -2.953 -2.990 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.703 -0.968 -4.189 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.417 -2.568 -3.252 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.679 -0.216 -3.184 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.405 -4.435 -1.111 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 13.241 -1.735 -1.790 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.289 -2.193 -1.190 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 14.937 -0.890 -0.855 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.555 -2.266 -1.250 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.757 -1.066 0.866 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.267 -1.082 0.664 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.397 -0.137 0.595 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.461 -1.816 0.496 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.704 1.462 -0.954 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.258 1.793 -0.794 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.745 1.305 0.145 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.539 1.478 1.276 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.016 3.447 0.151 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.786 3.590 -1.015 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.307 3.203 -0.397 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.585 2.728 -0.640 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.876 2.728 0.414 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.195 2.361 -1.470 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 11.223 1.493 -1.429 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.343 0.380 -1.014 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.644 2.946 -0.703 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.977 0.624 -1.787 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.982 -0.539 0.656 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.585 2.318 -1.619 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.434 -0.125 -1.740 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.598 2.719 -2.020 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.579 1.061 -1.148 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 =7674.960 grad(E)=199.041 E(BOND)=2008.852 E(ANGL)=2956.449 | | E(DIHE)=0.000 E(IMPR)=831.385 E(VDW )=64.242 E(CDIH)=241.254 | | E(NOE )=1478.470 E(PLAN)=94.308 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 7674.96 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 13798 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =27231.256 grad(E)=227.128 E(BOND)=2898.251 E(ANGL)=7337.798 | | E(DIHE)=0.000 E(IMPR)=2218.666 E(VDW )=111.654 E(CDIH)=1333.473 | | E(NOE )=12919.786 E(PLAN)=411.628 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 27231.3 (real) X-PLOR>if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 10481 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23076.785 E(kin)=5985.715 temperature=2966.173 | | Etotal =17091.069 grad(E)=292.460 E(BOND)=2008.852 E(ANGL)=2956.449 | | E(DIHE)=0.000 E(IMPR)=831.385 E(VDW )=71.445 E(CDIH)=9650.160 | | E(NOE )=1478.470 E(PLAN)=94.308 | ------------------------------------------------------------------------------- NBONDS: found 10455 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10403 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10155 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9795 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9561 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13067.047 E(kin)=6821.068 temperature=3380.126 | | Etotal =6245.979 grad(E)=176.437 E(BOND)=1401.493 E(ANGL)=2486.370 | | E(DIHE)=0.000 E(IMPR)=780.905 E(VDW )=46.763 E(CDIH)=199.144 | | E(NOE )=1274.036 E(PLAN)=57.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.14581 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 9512 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13072.148 E(kin)=6821.068 temperature=3380.126 | | Etotal =6251.080 grad(E)=176.437 E(BOND)=1401.493 E(ANGL)=2486.370 | | E(DIHE)=0.000 E(IMPR)=780.905 E(VDW )=51.864 E(CDIH)=199.144 | | E(NOE )=1274.036 E(PLAN)=57.268 | ------------------------------------------------------------------------------- NBONDS: found 9492 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9409 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9171 intra-atom interactions NBONDS: found 9187 intra-atom interactions NBONDS: found 9142 intra-atom interactions NBONDS: found 9088 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9020 intra-atom interactions NBONDS: found 8959 intra-atom interactions NBONDS: found 8902 intra-atom interactions NBONDS: found 8842 intra-atom interactions NBONDS: found 8774 intra-atom interactions NBONDS: found 8742 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11500.285 E(kin)=6048.386 temperature=2997.229 | | Etotal =5451.899 grad(E)=168.601 E(BOND)=1357.071 E(ANGL)=2173.311 | | E(DIHE)=0.000 E(IMPR)=604.909 E(VDW )=36.631 E(CDIH)=140.313 | | E(NOE )=1083.538 E(PLAN)=56.125 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.03353 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8722 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11504.198 E(kin)=6048.386 temperature=2997.229 | | Etotal =5455.812 grad(E)=168.602 E(BOND)=1357.071 E(ANGL)=2173.311 | | E(DIHE)=0.000 E(IMPR)=604.909 E(VDW )=40.545 E(CDIH)=140.313 | | E(NOE )=1083.538 E(PLAN)=56.125 | ------------------------------------------------------------------------------- NBONDS: found 8694 intra-atom interactions NBONDS: found 8662 intra-atom interactions NBONDS: found 8591 intra-atom interactions NBONDS: found 8574 intra-atom interactions NBONDS: found 8533 intra-atom interactions NBONDS: found 8483 intra-atom interactions NBONDS: found 8442 intra-atom interactions NBONDS: found 8421 intra-atom interactions NBONDS: found 8391 intra-atom interactions NBONDS: found 8374 intra-atom interactions NBONDS: found 8378 intra-atom interactions NBONDS: found 8377 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8395 intra-atom interactions NBONDS: found 8367 intra-atom interactions NBONDS: found 8349 intra-atom interactions NBONDS: found 8373 intra-atom interactions NBONDS: found 8355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10817.729 E(kin)=5709.496 temperature=2829.295 | | Etotal =5108.233 grad(E)=157.425 E(BOND)=1208.174 E(ANGL)=2313.231 | | E(DIHE)=0.000 E(IMPR)=582.680 E(VDW )=39.442 E(CDIH)=61.393 | | E(NOE )=841.685 E(PLAN)=61.627 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.992735 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8355 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10821.949 E(kin)=5709.496 temperature=2829.295 | | Etotal =5112.453 grad(E)=157.425 E(BOND)=1208.174 E(ANGL)=2313.231 | | E(DIHE)=0.000 E(IMPR)=582.680 E(VDW )=43.662 E(CDIH)=61.393 | | E(NOE )=841.685 E(PLAN)=61.627 | ------------------------------------------------------------------------------- NBONDS: found 8366 intra-atom interactions NBONDS: found 8367 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8356 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8375 intra-atom interactions NBONDS: found 8381 intra-atom interactions NBONDS: found 8384 intra-atom interactions NBONDS: found 8372 intra-atom interactions NBONDS: found 8431 intra-atom interactions NBONDS: found 8431 intra-atom interactions NBONDS: found 8446 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8433 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10483.546 E(kin)=5505.609 temperature=2728.260 | | Etotal =4977.938 grad(E)=157.341 E(BOND)=1266.509 E(ANGL)=2190.755 | | E(DIHE)=0.000 E(IMPR)=530.653 E(VDW )=46.574 E(CDIH)=44.452 | | E(NOE )=860.718 E(PLAN)=38.277 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.974379 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8429 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10488.597 E(kin)=5505.609 temperature=2728.260 | | Etotal =4982.988 grad(E)=157.342 E(BOND)=1266.509 E(ANGL)=2190.755 | | E(DIHE)=0.000 E(IMPR)=530.653 E(VDW )=51.625 E(CDIH)=44.452 | | E(NOE )=860.718 E(PLAN)=38.277 | ------------------------------------------------------------------------------- NBONDS: found 8395 intra-atom interactions NBONDS: found 8381 intra-atom interactions NBONDS: found 8376 intra-atom interactions NBONDS: found 8349 intra-atom interactions NBONDS: found 8352 intra-atom interactions NBONDS: found 8351 intra-atom interactions NBONDS: found 8343 intra-atom interactions NBONDS: found 8310 intra-atom interactions NBONDS: found 8280 intra-atom interactions NBONDS: found 8260 intra-atom interactions NBONDS: found 8223 intra-atom interactions NBONDS: found 8222 intra-atom interactions NBONDS: found 8198 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10781.353 E(kin)=5282.387 temperature=2617.644 | | Etotal =5498.966 grad(E)=167.329 E(BOND)=1337.455 E(ANGL)=2304.787 | | E(DIHE)=0.000 E(IMPR)=535.926 E(VDW )=38.957 E(CDIH)=61.528 | | E(NOE )=1175.945 E(PLAN)=44.368 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.951871 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8190 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10785.469 E(kin)=5282.387 temperature=2617.644 | | Etotal =5503.082 grad(E)=167.329 E(BOND)=1337.455 E(ANGL)=2304.787 | | E(DIHE)=0.000 E(IMPR)=535.926 E(VDW )=43.073 E(CDIH)=61.528 | | E(NOE )=1175.945 E(PLAN)=44.368 | ------------------------------------------------------------------------------- NBONDS: found 8162 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8077 intra-atom interactions NBONDS: found 8080 intra-atom interactions NBONDS: found 8072 intra-atom interactions NBONDS: found 8086 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8162 intra-atom interactions NBONDS: found 8169 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8120 intra-atom interactions NBONDS: found 8082 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11044.719 E(kin)=5519.249 temperature=2735.020 | | Etotal =5525.469 grad(E)=165.049 E(BOND)=1322.628 E(ANGL)=2315.270 | | E(DIHE)=0.000 E(IMPR)=632.134 E(VDW )=48.623 E(CDIH)=51.877 | | E(NOE )=1129.559 E(PLAN)=25.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01297 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8082 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11049.958 E(kin)=5519.249 temperature=2735.020 | | Etotal =5530.708 grad(E)=165.049 E(BOND)=1322.628 E(ANGL)=2315.270 | | E(DIHE)=0.000 E(IMPR)=632.134 E(VDW )=53.862 E(CDIH)=51.877 | | E(NOE )=1129.559 E(PLAN)=25.378 | ------------------------------------------------------------------------------- NBONDS: found 8082 intra-atom interactions NBONDS: found 8080 intra-atom interactions NBONDS: found 8103 intra-atom interactions NBONDS: found 8070 intra-atom interactions NBONDS: found 8015 intra-atom interactions NBONDS: found 8042 intra-atom interactions NBONDS: found 8029 intra-atom interactions NBONDS: found 8065 intra-atom interactions NBONDS: found 8123 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8157 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10387.229 E(kin)=5078.050 temperature=2516.387 | | Etotal =5309.179 grad(E)=167.579 E(BOND)=1468.143 E(ANGL)=2084.343 | | E(DIHE)=0.000 E(IMPR)=673.924 E(VDW )=59.505 E(CDIH)=22.312 | | E(NOE )=947.908 E(PLAN)=53.043 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.949580 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8145 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10393.698 E(kin)=5078.050 temperature=2516.387 | | Etotal =5315.648 grad(E)=167.580 E(BOND)=1468.143 E(ANGL)=2084.343 | | E(DIHE)=0.000 E(IMPR)=673.924 E(VDW )=65.975 E(CDIH)=22.312 | | E(NOE )=947.908 E(PLAN)=53.043 | ------------------------------------------------------------------------------- NBONDS: found 8173 intra-atom interactions NBONDS: found 8229 intra-atom interactions NBONDS: found 8302 intra-atom interactions NBONDS: found 8307 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8425 intra-atom interactions NBONDS: found 8533 intra-atom interactions NBONDS: found 8561 intra-atom interactions NBONDS: found 8562 intra-atom interactions NBONDS: found 8575 intra-atom interactions NBONDS: found 8598 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10308.144 E(kin)=5442.204 temperature=2696.841 | | Etotal =4865.940 grad(E)=168.784 E(BOND)=1354.407 E(ANGL)=2077.394 | | E(DIHE)=0.000 E(IMPR)=564.289 E(VDW )=66.355 E(CDIH)=38.011 | | E(NOE )=741.461 E(PLAN)=24.022 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.03725 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8622 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10315.293 E(kin)=5442.204 temperature=2696.841 | | Etotal =4873.089 grad(E)=168.784 E(BOND)=1354.407 E(ANGL)=2077.394 | | E(DIHE)=0.000 E(IMPR)=564.289 E(VDW )=73.504 E(CDIH)=38.011 | | E(NOE )=741.461 E(PLAN)=24.022 | ------------------------------------------------------------------------------- NBONDS: found 8674 intra-atom interactions NBONDS: found 8693 intra-atom interactions NBONDS: found 8665 intra-atom interactions NBONDS: found 8682 intra-atom interactions NBONDS: found 8710 intra-atom interactions NBONDS: found 8719 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8694 intra-atom interactions NBONDS: found 8704 intra-atom interactions NBONDS: found 8691 intra-atom interactions NBONDS: found 8739 intra-atom interactions NBONDS: found 8752 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10259.921 E(kin)=5029.514 temperature=2492.336 | | Etotal =5230.407 grad(E)=162.921 E(BOND)=1329.662 E(ANGL)=2095.885 | | E(DIHE)=0.000 E(IMPR)=629.536 E(VDW )=93.032 E(CDIH)=25.496 | | E(NOE )=1018.690 E(PLAN)=38.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.977386 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8720 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10270.150 E(kin)=5029.514 temperature=2492.336 | | Etotal =5240.635 grad(E)=162.923 E(BOND)=1329.662 E(ANGL)=2095.885 | | E(DIHE)=0.000 E(IMPR)=629.536 E(VDW )=103.260 E(CDIH)=25.496 | | E(NOE )=1018.690 E(PLAN)=38.105 | ------------------------------------------------------------------------------- NBONDS: found 8780 intra-atom interactions NBONDS: found 8858 intra-atom interactions NBONDS: found 8885 intra-atom interactions NBONDS: found 8856 intra-atom interactions NBONDS: found 8857 intra-atom interactions NBONDS: found 8820 intra-atom interactions NBONDS: found 8804 intra-atom interactions NBONDS: found 8820 intra-atom interactions NBONDS: found 8845 intra-atom interactions NBONDS: found 8836 intra-atom interactions NBONDS: found 8881 intra-atom interactions NBONDS: found 8837 intra-atom interactions NBONDS: found 8825 intra-atom interactions NBONDS: found 8807 intra-atom interactions NBONDS: found 8819 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9953.170 E(kin)=5146.658 temperature=2550.385 | | Etotal =4806.512 grad(E)=162.565 E(BOND)=1401.597 E(ANGL)=1918.977 | | E(DIHE)=0.000 E(IMPR)=630.297 E(VDW )=105.324 E(CDIH)=40.734 | | E(NOE )=679.389 E(PLAN)=30.194 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02015 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8819 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9964.715 E(kin)=5146.658 temperature=2550.385 | | Etotal =4818.058 grad(E)=162.566 E(BOND)=1401.597 E(ANGL)=1918.977 | | E(DIHE)=0.000 E(IMPR)=630.297 E(VDW )=116.870 E(CDIH)=40.734 | | E(NOE )=679.389 E(PLAN)=30.194 | ------------------------------------------------------------------------------- NBONDS: found 8796 intra-atom interactions NBONDS: found 8803 intra-atom interactions NBONDS: found 8730 intra-atom interactions NBONDS: found 8752 intra-atom interactions NBONDS: found 8760 intra-atom interactions NBONDS: found 8716 intra-atom interactions NBONDS: found 8713 intra-atom interactions NBONDS: found 8659 intra-atom interactions NBONDS: found 8637 intra-atom interactions NBONDS: found 8622 intra-atom interactions NBONDS: found 8651 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8625 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9623.040 E(kin)=4968.686 temperature=2462.192 | | Etotal =4654.355 grad(E)=162.755 E(BOND)=1316.687 E(ANGL)=1853.670 | | E(DIHE)=0.000 E(IMPR)=598.995 E(VDW )=125.296 E(CDIH)=33.213 | | E(NOE )=691.004 E(PLAN)=35.490 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00498 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8647 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9637.024 E(kin)=4968.686 temperature=2462.192 | | Etotal =4668.338 grad(E)=162.756 E(BOND)=1316.687 E(ANGL)=1853.670 | | E(DIHE)=0.000 E(IMPR)=598.995 E(VDW )=139.279 E(CDIH)=33.213 | | E(NOE )=691.004 E(PLAN)=35.490 | ------------------------------------------------------------------------------- NBONDS: found 8627 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8618 intra-atom interactions NBONDS: found 8657 intra-atom interactions NBONDS: found 8660 intra-atom interactions NBONDS: found 8693 intra-atom interactions NBONDS: found 8773 intra-atom interactions NBONDS: found 8796 intra-atom interactions NBONDS: found 8827 intra-atom interactions NBONDS: found 8864 intra-atom interactions NBONDS: found 8847 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9591.539 E(kin)=5009.149 temperature=2482.244 | | Etotal =4582.390 grad(E)=155.033 E(BOND)=1126.491 E(ANGL)=1950.733 | | E(DIHE)=0.000 E(IMPR)=582.339 E(VDW )=144.137 E(CDIH)=72.625 | | E(NOE )=661.588 E(PLAN)=44.476 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.03427 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8870 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9607.658 E(kin)=5009.149 temperature=2482.244 | | Etotal =4598.509 grad(E)=155.034 E(BOND)=1126.491 E(ANGL)=1950.733 | | E(DIHE)=0.000 E(IMPR)=582.339 E(VDW )=160.256 E(CDIH)=72.625 | | E(NOE )=661.588 E(PLAN)=44.476 | ------------------------------------------------------------------------------- NBONDS: found 8833 intra-atom interactions NBONDS: found 8848 intra-atom interactions NBONDS: found 8855 intra-atom interactions NBONDS: found 8825 intra-atom interactions NBONDS: found 8829 intra-atom interactions NBONDS: found 8783 intra-atom interactions NBONDS: found 8823 intra-atom interactions NBONDS: found 8837 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8767 intra-atom interactions NBONDS: found 8761 intra-atom interactions NBONDS: found 8734 intra-atom interactions NBONDS: found 8722 intra-atom interactions NBONDS: found 8698 intra-atom interactions NBONDS: found 8659 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9268.386 E(kin)=4954.701 temperature=2455.263 | | Etotal =4313.684 grad(E)=151.014 E(BOND)=1288.165 E(ANGL)=1753.275 | | E(DIHE)=0.000 E(IMPR)=484.555 E(VDW )=130.267 E(CDIH)=19.406 | | E(NOE )=589.394 E(PLAN)=48.622 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.04479 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8666 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9282.696 E(kin)=4954.701 temperature=2455.263 | | Etotal =4327.995 grad(E)=151.015 E(BOND)=1288.165 E(ANGL)=1753.275 | | E(DIHE)=0.000 E(IMPR)=484.555 E(VDW )=144.577 E(CDIH)=19.406 | | E(NOE )=589.394 E(PLAN)=48.622 | ------------------------------------------------------------------------------- NBONDS: found 8635 intra-atom interactions NBONDS: found 8638 intra-atom interactions NBONDS: found 8623 intra-atom interactions NBONDS: found 8571 intra-atom interactions NBONDS: found 8556 intra-atom interactions NBONDS: found 8539 intra-atom interactions NBONDS: found 8550 intra-atom interactions NBONDS: found 8489 intra-atom interactions NBONDS: found 8483 intra-atom interactions NBONDS: found 8446 intra-atom interactions NBONDS: found 8428 intra-atom interactions NBONDS: found 8467 intra-atom interactions NBONDS: found 8419 intra-atom interactions NBONDS: found 8359 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8842.189 E(kin)=4751.550 temperature=2354.593 | | Etotal =4090.639 grad(E)=152.578 E(BOND)=1158.575 E(ANGL)=1787.719 | | E(DIHE)=0.000 E(IMPR)=513.391 E(VDW )=101.788 E(CDIH)=30.866 | | E(NOE )=459.592 E(PLAN)=38.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02374 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8359 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8853.013 E(kin)=4751.550 temperature=2354.593 | | Etotal =4101.462 grad(E)=152.579 E(BOND)=1158.575 E(ANGL)=1787.719 | | E(DIHE)=0.000 E(IMPR)=513.391 E(VDW )=112.611 E(CDIH)=30.866 | | E(NOE )=459.592 E(PLAN)=38.708 | ------------------------------------------------------------------------------- NBONDS: found 8332 intra-atom interactions NBONDS: found 8297 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8283 intra-atom interactions NBONDS: found 8281 intra-atom interactions NBONDS: found 8266 intra-atom interactions NBONDS: found 8248 intra-atom interactions NBONDS: found 8259 intra-atom interactions NBONDS: found 8243 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8247 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8948.536 E(kin)=4541.832 temperature=2250.668 | | Etotal =4406.704 grad(E)=154.041 E(BOND)=1207.155 E(ANGL)=1893.955 | | E(DIHE)=0.000 E(IMPR)=499.244 E(VDW )=89.095 E(CDIH)=15.470 | | E(NOE )=677.277 E(PLAN)=24.509 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00030 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8252 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8957.872 E(kin)=4541.832 temperature=2250.668 | | Etotal =4416.040 grad(E)=154.042 E(BOND)=1207.155 E(ANGL)=1893.955 | | E(DIHE)=0.000 E(IMPR)=499.244 E(VDW )=98.431 E(CDIH)=15.470 | | E(NOE )=677.277 E(PLAN)=24.509 | ------------------------------------------------------------------------------- NBONDS: found 8237 intra-atom interactions NBONDS: found 8227 intra-atom interactions NBONDS: found 8259 intra-atom interactions NBONDS: found 8237 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8213 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8196 intra-atom interactions NBONDS: found 8157 intra-atom interactions NBONDS: found 8171 intra-atom interactions NBONDS: found 8179 intra-atom interactions NBONDS: found 8125 intra-atom interactions NBONDS: found 8095 intra-atom interactions NBONDS: found 8065 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8507.113 E(kin)=4502.531 temperature=2231.193 | | Etotal =4004.582 grad(E)=151.665 E(BOND)=1208.772 E(ANGL)=1627.202 | | E(DIHE)=0.000 E(IMPR)=531.814 E(VDW )=80.776 E(CDIH)=25.072 | | E(NOE )=479.456 E(PLAN)=51.490 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01418 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8060 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8515.300 E(kin)=4502.531 temperature=2231.193 | | Etotal =4012.769 grad(E)=151.666 E(BOND)=1208.772 E(ANGL)=1627.202 | | E(DIHE)=0.000 E(IMPR)=531.814 E(VDW )=88.964 E(CDIH)=25.072 | | E(NOE )=479.456 E(PLAN)=51.490 | ------------------------------------------------------------------------------- NBONDS: found 8065 intra-atom interactions NBONDS: found 8019 intra-atom interactions NBONDS: found 7999 intra-atom interactions NBONDS: found 7976 intra-atom interactions NBONDS: found 7971 intra-atom interactions NBONDS: found 7973 intra-atom interactions NBONDS: found 7970 intra-atom interactions NBONDS: found 8013 intra-atom interactions NBONDS: found 7999 intra-atom interactions NBONDS: found 7967 intra-atom interactions NBONDS: found 7974 intra-atom interactions NBONDS: found 7937 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8413.625 E(kin)=4219.989 temperature=2091.182 | | Etotal =4193.636 grad(E)=151.730 E(BOND)=1233.371 E(ANGL)=1735.327 | | E(DIHE)=0.000 E(IMPR)=489.963 E(VDW )=105.252 E(CDIH)=14.435 | | E(NOE )=571.894 E(PLAN)=43.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.972643 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7937 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8424.610 E(kin)=4219.989 temperature=2091.182 | | Etotal =4204.621 grad(E)=151.732 E(BOND)=1233.371 E(ANGL)=1735.327 | | E(DIHE)=0.000 E(IMPR)=489.963 E(VDW )=116.237 E(CDIH)=14.435 | | E(NOE )=571.894 E(PLAN)=43.393 | ------------------------------------------------------------------------------- NBONDS: found 7935 intra-atom interactions NBONDS: found 7920 intra-atom interactions NBONDS: found 7916 intra-atom interactions NBONDS: found 7936 intra-atom interactions NBONDS: found 7953 intra-atom interactions NBONDS: found 7975 intra-atom interactions NBONDS: found 8019 intra-atom interactions NBONDS: found 8014 intra-atom interactions NBONDS: found 8016 intra-atom interactions NBONDS: found 8103 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8265.716 E(kin)=4247.202 temperature=2104.667 | | Etotal =4018.515 grad(E)=152.966 E(BOND)=1180.224 E(ANGL)=1806.433 | | E(DIHE)=0.000 E(IMPR)=399.083 E(VDW )=131.608 E(CDIH)=17.167 | | E(NOE )=440.571 E(PLAN)=43.429 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00222 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8109 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8279.558 E(kin)=4247.202 temperature=2104.667 | | Etotal =4032.356 grad(E)=152.969 E(BOND)=1180.224 E(ANGL)=1806.433 | | E(DIHE)=0.000 E(IMPR)=399.083 E(VDW )=145.449 E(CDIH)=17.167 | | E(NOE )=440.571 E(PLAN)=43.429 | ------------------------------------------------------------------------------- NBONDS: found 8089 intra-atom interactions NBONDS: found 8151 intra-atom interactions NBONDS: found 8110 intra-atom interactions NBONDS: found 8131 intra-atom interactions NBONDS: found 8121 intra-atom interactions NBONDS: found 8083 intra-atom interactions NBONDS: found 8088 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8118 intra-atom interactions NBONDS: found 8111 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8226.272 E(kin)=4186.998 temperature=2074.834 | | Etotal =4039.274 grad(E)=153.122 E(BOND)=1276.535 E(ANGL)=1688.847 | | E(DIHE)=0.000 E(IMPR)=517.668 E(VDW )=155.899 E(CDIH)=23.376 | | E(NOE )=346.395 E(PLAN)=30.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01211 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8119 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8242.944 E(kin)=4186.998 temperature=2074.834 | | Etotal =4055.946 grad(E)=153.124 E(BOND)=1276.535 E(ANGL)=1688.847 | | E(DIHE)=0.000 E(IMPR)=517.668 E(VDW )=172.571 E(CDIH)=23.376 | | E(NOE )=346.395 E(PLAN)=30.554 | ------------------------------------------------------------------------------- NBONDS: found 8106 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8176 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8225 intra-atom interactions NBONDS: found 8213 intra-atom interactions NBONDS: found 8186 intra-atom interactions NBONDS: found 8192 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8148 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8168 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8021.216 E(kin)=3953.695 temperature=1959.222 | | Etotal =4067.521 grad(E)=151.253 E(BOND)=1214.235 E(ANGL)=1663.400 | | E(DIHE)=0.000 E(IMPR)=489.171 E(VDW )=154.008 E(CDIH)=9.471 | | E(NOE )=509.012 E(PLAN)=28.223 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.979611 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8181 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8037.559 E(kin)=3953.695 temperature=1959.222 | | Etotal =4083.865 grad(E)=151.255 E(BOND)=1214.235 E(ANGL)=1663.400 | | E(DIHE)=0.000 E(IMPR)=489.171 E(VDW )=170.352 E(CDIH)=9.471 | | E(NOE )=509.012 E(PLAN)=28.223 | ------------------------------------------------------------------------------- NBONDS: found 8192 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8180 intra-atom interactions NBONDS: found 8142 intra-atom interactions NBONDS: found 8157 intra-atom interactions NBONDS: found 8161 intra-atom interactions NBONDS: found 8145 intra-atom interactions NBONDS: found 8155 intra-atom interactions NBONDS: found 8165 intra-atom interactions NBONDS: found 8179 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7770.586 E(kin)=3897.893 temperature=1931.570 | | Etotal =3872.693 grad(E)=145.260 E(BOND)=1157.364 E(ANGL)=1537.957 | | E(DIHE)=0.000 E(IMPR)=495.539 E(VDW )=136.482 E(CDIH)=32.234 | | E(NOE )=478.720 E(PLAN)=34.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.990549 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8175 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7784.649 E(kin)=3897.893 temperature=1931.570 | | Etotal =3886.756 grad(E)=145.261 E(BOND)=1157.364 E(ANGL)=1537.957 | | E(DIHE)=0.000 E(IMPR)=495.539 E(VDW )=150.545 E(CDIH)=32.234 | | E(NOE )=478.720 E(PLAN)=34.395 | ------------------------------------------------------------------------------- NBONDS: found 8120 intra-atom interactions NBONDS: found 8067 intra-atom interactions NBONDS: found 8103 intra-atom interactions NBONDS: found 8170 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8127 intra-atom interactions NBONDS: found 8160 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8123 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7589.332 E(kin)=3751.551 temperature=1859.051 | | Etotal =3837.781 grad(E)=148.906 E(BOND)=1153.171 E(ANGL)=1578.090 | | E(DIHE)=0.000 E(IMPR)=480.750 E(VDW )=152.975 E(CDIH)=33.802 | | E(NOE )=406.293 E(PLAN)=32.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.978448 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8129 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7605.359 E(kin)=3751.551 temperature=1859.051 | | Etotal =3853.807 grad(E)=148.906 E(BOND)=1153.171 E(ANGL)=1578.090 | | E(DIHE)=0.000 E(IMPR)=480.750 E(VDW )=169.001 E(CDIH)=33.802 | | E(NOE )=406.293 E(PLAN)=32.700 | ------------------------------------------------------------------------------- NBONDS: found 8105 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8121 intra-atom interactions NBONDS: found 8165 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8174 intra-atom interactions NBONDS: found 8188 intra-atom interactions NBONDS: found 8228 intra-atom interactions NBONDS: found 8238 intra-atom interactions NBONDS: found 8271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7393.181 E(kin)=3774.796 temperature=1870.570 | | Etotal =3618.385 grad(E)=149.878 E(BOND)=1081.614 E(ANGL)=1523.131 | | E(DIHE)=0.000 E(IMPR)=433.054 E(VDW )=193.450 E(CDIH)=14.689 | | E(NOE )=347.514 E(PLAN)=24.933 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01112 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8271 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7413.257 E(kin)=3774.796 temperature=1870.570 | | Etotal =3638.461 grad(E)=149.881 E(BOND)=1081.614 E(ANGL)=1523.131 | | E(DIHE)=0.000 E(IMPR)=433.054 E(VDW )=213.525 E(CDIH)=14.689 | | E(NOE )=347.514 E(PLAN)=24.933 | ------------------------------------------------------------------------------- NBONDS: found 8291 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8446 intra-atom interactions NBONDS: found 8437 intra-atom interactions NBONDS: found 8452 intra-atom interactions NBONDS: found 8449 intra-atom interactions NBONDS: found 8482 intra-atom interactions NBONDS: found 8522 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7309.939 E(kin)=3702.761 temperature=1834.873 | | Etotal =3607.178 grad(E)=147.064 E(BOND)=1056.587 E(ANGL)=1558.644 | | E(DIHE)=0.000 E(IMPR)=414.210 E(VDW )=220.032 E(CDIH)=6.822 | | E(NOE )=325.898 E(PLAN)=24.986 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01937 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8565 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7332.660 E(kin)=3702.761 temperature=1834.873 | | Etotal =3629.900 grad(E)=147.068 E(BOND)=1056.587 E(ANGL)=1558.644 | | E(DIHE)=0.000 E(IMPR)=414.210 E(VDW )=242.753 E(CDIH)=6.822 | | E(NOE )=325.898 E(PLAN)=24.986 | ------------------------------------------------------------------------------- NBONDS: found 8515 intra-atom interactions NBONDS: found 8533 intra-atom interactions NBONDS: found 8530 intra-atom interactions NBONDS: found 8509 intra-atom interactions NBONDS: found 8469 intra-atom interactions NBONDS: found 8457 intra-atom interactions NBONDS: found 8430 intra-atom interactions NBONDS: found 8427 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7125.397 E(kin)=3484.932 temperature=1726.930 | | Etotal =3640.465 grad(E)=147.006 E(BOND)=1101.759 E(ANGL)=1508.084 | | E(DIHE)=0.000 E(IMPR)=419.671 E(VDW )=230.235 E(CDIH)=17.650 | | E(NOE )=335.920 E(PLAN)=27.146 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.986817 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8402 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7149.342 E(kin)=3484.932 temperature=1726.930 | | Etotal =3664.411 grad(E)=147.009 E(BOND)=1101.759 E(ANGL)=1508.084 | | E(DIHE)=0.000 E(IMPR)=419.671 E(VDW )=254.180 E(CDIH)=17.650 | | E(NOE )=335.920 E(PLAN)=27.146 | ------------------------------------------------------------------------------- NBONDS: found 8363 intra-atom interactions NBONDS: found 8366 intra-atom interactions NBONDS: found 8364 intra-atom interactions NBONDS: found 8287 intra-atom interactions NBONDS: found 8295 intra-atom interactions NBONDS: found 8292 intra-atom interactions NBONDS: found 8264 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6918.674 E(kin)=3503.016 temperature=1735.891 | | Etotal =3415.658 grad(E)=138.026 E(BOND)=1033.709 E(ANGL)=1359.738 | | E(DIHE)=0.000 E(IMPR)=425.352 E(VDW )=238.418 E(CDIH)=27.895 | | E(NOE )=306.758 E(PLAN)=23.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02111 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 8259 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6943.677 E(kin)=3503.016 temperature=1735.891 | | Etotal =3440.662 grad(E)=138.028 E(BOND)=1033.709 E(ANGL)=1359.738 | | E(DIHE)=0.000 E(IMPR)=425.352 E(VDW )=263.422 E(CDIH)=27.895 | | E(NOE )=306.758 E(PLAN)=23.788 | ------------------------------------------------------------------------------- NBONDS: found 8271 intra-atom interactions NBONDS: found 8215 intra-atom interactions NBONDS: found 8174 intra-atom interactions NBONDS: found 8135 intra-atom interactions NBONDS: found 8022 intra-atom interactions NBONDS: found 7981 intra-atom interactions NBONDS: found 7952 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6682.453 E(kin)=3339.969 temperature=1655.095 | | Etotal =3342.484 grad(E)=140.855 E(BOND)=1006.264 E(ANGL)=1393.005 | | E(DIHE)=0.000 E(IMPR)=380.704 E(VDW )=226.893 E(CDIH)=21.650 | | E(NOE )=288.388 E(PLAN)=25.580 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00309 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7953 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6706.118 E(kin)=3339.969 temperature=1655.095 | | Etotal =3366.149 grad(E)=140.860 E(BOND)=1006.264 E(ANGL)=1393.005 | | E(DIHE)=0.000 E(IMPR)=380.704 E(VDW )=250.558 E(CDIH)=21.650 | | E(NOE )=288.388 E(PLAN)=25.580 | ------------------------------------------------------------------------------- NBONDS: found 7965 intra-atom interactions NBONDS: found 7950 intra-atom interactions NBONDS: found 7876 intra-atom interactions NBONDS: found 7877 intra-atom interactions NBONDS: found 7843 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7790 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6549.909 E(kin)=3220.560 temperature=1595.923 | | Etotal =3329.350 grad(E)=141.703 E(BOND)=916.976 E(ANGL)=1510.613 | | E(DIHE)=0.000 E(IMPR)=400.566 E(VDW )=148.653 E(CDIH)=7.111 | | E(NOE )=308.970 E(PLAN)=36.460 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.997452 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7767 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6564.427 E(kin)=3220.560 temperature=1595.923 | | Etotal =3343.867 grad(E)=141.706 E(BOND)=916.976 E(ANGL)=1510.613 | | E(DIHE)=0.000 E(IMPR)=400.566 E(VDW )=163.171 E(CDIH)=7.111 | | E(NOE )=308.970 E(PLAN)=36.460 | ------------------------------------------------------------------------------- NBONDS: found 7764 intra-atom interactions NBONDS: found 7770 intra-atom interactions NBONDS: found 7799 intra-atom interactions NBONDS: found 7842 intra-atom interactions NBONDS: found 7812 intra-atom interactions NBONDS: found 7846 intra-atom interactions NBONDS: found 7841 intra-atom interactions NBONDS: found 7885 intra-atom interactions NBONDS: found 7884 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6329.374 E(kin)=3011.456 temperature=1492.303 | | Etotal =3317.918 grad(E)=140.623 E(BOND)=926.670 E(ANGL)=1451.266 | | E(DIHE)=0.000 E(IMPR)=383.689 E(VDW )=202.210 E(CDIH)=49.099 | | E(NOE )=276.535 E(PLAN)=28.450 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.962776 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7856 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6349.644 E(kin)=3011.456 temperature=1492.303 | | Etotal =3338.189 grad(E)=140.626 E(BOND)=926.670 E(ANGL)=1451.266 | | E(DIHE)=0.000 E(IMPR)=383.689 E(VDW )=222.480 E(CDIH)=49.099 | | E(NOE )=276.535 E(PLAN)=28.450 | ------------------------------------------------------------------------------- NBONDS: found 7894 intra-atom interactions NBONDS: found 7910 intra-atom interactions NBONDS: found 7881 intra-atom interactions NBONDS: found 7890 intra-atom interactions NBONDS: found 7877 intra-atom interactions NBONDS: found 7838 intra-atom interactions NBONDS: found 7806 intra-atom interactions NBONDS: found 7751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6255.139 E(kin)=2983.747 temperature=1478.572 | | Etotal =3271.392 grad(E)=139.523 E(BOND)=963.459 E(ANGL)=1391.242 | | E(DIHE)=0.000 E(IMPR)=429.742 E(VDW )=176.547 E(CDIH)=11.764 | | E(NOE )=276.285 E(PLAN)=22.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.985714 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7714 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6272.106 E(kin)=2983.747 temperature=1478.572 | | Etotal =3288.359 grad(E)=139.521 E(BOND)=963.459 E(ANGL)=1391.242 | | E(DIHE)=0.000 E(IMPR)=429.742 E(VDW )=193.514 E(CDIH)=11.764 | | E(NOE )=276.285 E(PLAN)=22.352 | ------------------------------------------------------------------------------- NBONDS: found 7672 intra-atom interactions NBONDS: found 7631 intra-atom interactions NBONDS: found 7622 intra-atom interactions NBONDS: found 7628 intra-atom interactions NBONDS: found 7591 intra-atom interactions NBONDS: found 7629 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7626 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6059.399 E(kin)=2898.447 temperature=1436.302 | | Etotal =3160.952 grad(E)=137.552 E(BOND)=894.735 E(ANGL)=1335.996 | | E(DIHE)=0.000 E(IMPR)=372.722 E(VDW )=146.798 E(CDIH)=10.229 | | E(NOE )=382.925 E(PLAN)=17.547 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.990553 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7643 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6072.951 E(kin)=2898.447 temperature=1436.302 | | Etotal =3174.503 grad(E)=137.554 E(BOND)=894.735 E(ANGL)=1335.996 | | E(DIHE)=0.000 E(IMPR)=372.722 E(VDW )=160.350 E(CDIH)=10.229 | | E(NOE )=382.925 E(PLAN)=17.547 | ------------------------------------------------------------------------------- NBONDS: found 7636 intra-atom interactions NBONDS: found 7652 intra-atom interactions NBONDS: found 7635 intra-atom interactions NBONDS: found 7618 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7600 intra-atom interactions NBONDS: found 7572 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5779.898 E(kin)=2830.304 temperature=1402.535 | | Etotal =2949.593 grad(E)=131.160 E(BOND)=872.690 E(ANGL)=1245.956 | | E(DIHE)=0.000 E(IMPR)=329.108 E(VDW )=142.335 E(CDIH)=12.935 | | E(NOE )=322.443 E(PLAN)=24.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00181 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7579 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5793.128 E(kin)=2830.304 temperature=1402.535 | | Etotal =2962.824 grad(E)=131.165 E(BOND)=872.690 E(ANGL)=1245.956 | | E(DIHE)=0.000 E(IMPR)=329.108 E(VDW )=155.566 E(CDIH)=12.935 | | E(NOE )=322.443 E(PLAN)=24.128 | ------------------------------------------------------------------------------- NBONDS: found 7558 intra-atom interactions NBONDS: found 7539 intra-atom interactions NBONDS: found 7581 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7593 intra-atom interactions NBONDS: found 7596 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5500.609 E(kin)=2689.529 temperature=1332.775 | | Etotal =2811.079 grad(E)=128.459 E(BOND)=848.296 E(ANGL)=1143.545 | | E(DIHE)=0.000 E(IMPR)=359.060 E(VDW )=200.953 E(CDIH)=1.648 | | E(NOE )=235.515 E(PLAN)=22.062 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.987240 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7647 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5520.347 E(kin)=2689.529 temperature=1332.775 | | Etotal =2830.818 grad(E)=128.460 E(BOND)=848.296 E(ANGL)=1143.545 | | E(DIHE)=0.000 E(IMPR)=359.060 E(VDW )=220.692 E(CDIH)=1.648 | | E(NOE )=235.515 E(PLAN)=22.062 | ------------------------------------------------------------------------------- NBONDS: found 7638 intra-atom interactions NBONDS: found 7700 intra-atom interactions NBONDS: found 7682 intra-atom interactions NBONDS: found 7649 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7678 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5404.764 E(kin)=2633.261 temperature=1304.891 | | Etotal =2771.504 grad(E)=125.260 E(BOND)=748.013 E(ANGL)=1167.430 | | E(DIHE)=0.000 E(IMPR)=340.210 E(VDW )=180.219 E(CDIH)=15.886 | | E(NOE )=291.745 E(PLAN)=28.001 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00376 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7637 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5422.017 E(kin)=2633.261 temperature=1304.891 | | Etotal =2788.756 grad(E)=125.258 E(BOND)=748.013 E(ANGL)=1167.430 | | E(DIHE)=0.000 E(IMPR)=340.210 E(VDW )=197.471 E(CDIH)=15.886 | | E(NOE )=291.745 E(PLAN)=28.001 | ------------------------------------------------------------------------------- NBONDS: found 7665 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7639 intra-atom interactions NBONDS: found 7621 intra-atom interactions NBONDS: found 7659 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5244.570 E(kin)=2518.978 temperature=1248.259 | | Etotal =2725.592 grad(E)=121.452 E(BOND)=809.490 E(ANGL)=1132.060 | | E(DIHE)=0.000 E(IMPR)=327.376 E(VDW )=181.921 E(CDIH)=4.499 | | E(NOE )=235.879 E(PLAN)=34.368 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.998607 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7633 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5261.305 E(kin)=2518.978 temperature=1248.259 | | Etotal =2742.327 grad(E)=121.455 E(BOND)=809.490 E(ANGL)=1132.060 | | E(DIHE)=0.000 E(IMPR)=327.376 E(VDW )=198.656 E(CDIH)=4.499 | | E(NOE )=235.879 E(PLAN)=34.368 | ------------------------------------------------------------------------------- NBONDS: found 7690 intra-atom interactions NBONDS: found 7689 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7686 intra-atom interactions NBONDS: found 7707 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5011.164 E(kin)=2449.917 temperature=1214.037 | | Etotal =2561.247 grad(E)=120.232 E(BOND)=724.544 E(ANGL)=1060.686 | | E(DIHE)=0.000 E(IMPR)=305.395 E(VDW )=233.534 E(CDIH)=6.768 | | E(NOE )=210.141 E(PLAN)=20.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01170 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7795 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5033.515 E(kin)=2449.917 temperature=1214.037 | | Etotal =2583.597 grad(E)=120.226 E(BOND)=724.544 E(ANGL)=1060.686 | | E(DIHE)=0.000 E(IMPR)=305.395 E(VDW )=255.884 E(CDIH)=6.768 | | E(NOE )=210.141 E(PLAN)=20.179 | ------------------------------------------------------------------------------- NBONDS: found 7803 intra-atom interactions NBONDS: found 7752 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7713 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4826.813 E(kin)=2304.173 temperature=1141.815 | | Etotal =2522.639 grad(E)=121.561 E(BOND)=730.132 E(ANGL)=1030.231 | | E(DIHE)=0.000 E(IMPR)=286.195 E(VDW )=256.066 E(CDIH)=4.555 | | E(NOE )=192.010 E(PLAN)=23.450 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.992882 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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)=4851.127 E(kin)=2304.173 temperature=1141.815 | | Etotal =2546.954 grad(E)=121.580 E(BOND)=730.132 E(ANGL)=1030.231 | | E(DIHE)=0.000 E(IMPR)=286.195 E(VDW )=280.381 E(CDIH)=4.555 | | E(NOE )=192.010 E(PLAN)=23.450 | ------------------------------------------------------------------------------- NBONDS: found 7740 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7733 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7683 intra-atom interactions NBONDS: found 7673 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4688.466 E(kin)=2219.315 temperature=1099.764 | | Etotal =2469.151 grad(E)=116.025 E(BOND)=651.051 E(ANGL)=986.027 | | E(DIHE)=0.000 E(IMPR)=289.758 E(VDW )=207.757 E(CDIH)=33.464 | | E(NOE )=276.548 E(PLAN)=24.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.999785 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7693 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4707.053 E(kin)=2219.315 temperature=1099.764 | | Etotal =2487.738 grad(E)=116.039 E(BOND)=651.051 E(ANGL)=986.027 | | E(DIHE)=0.000 E(IMPR)=289.758 E(VDW )=226.345 E(CDIH)=33.464 | | E(NOE )=276.548 E(PLAN)=24.546 | ------------------------------------------------------------------------------- NBONDS: found 7658 intra-atom interactions NBONDS: found 7623 intra-atom interactions NBONDS: found 7645 intra-atom interactions NBONDS: found 7668 intra-atom interactions NBONDS: found 7623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4496.839 E(kin)=2201.228 temperature=1090.801 | | Etotal =2295.611 grad(E)=112.380 E(BOND)=626.379 E(ANGL)=919.673 | | E(DIHE)=0.000 E(IMPR)=257.262 E(VDW )=225.012 E(CDIH)=25.160 | | E(NOE )=221.019 E(PLAN)=21.106 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.03886 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7668 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4517.603 E(kin)=2201.228 temperature=1090.801 | | Etotal =2316.376 grad(E)=112.376 E(BOND)=626.379 E(ANGL)=919.673 | | E(DIHE)=0.000 E(IMPR)=257.262 E(VDW )=245.776 E(CDIH)=25.160 | | E(NOE )=221.019 E(PLAN)=21.106 | ------------------------------------------------------------------------------- NBONDS: found 7692 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7593 intra-atom interactions NBONDS: found 7552 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4349.367 E(kin)=1936.724 temperature=959.728 | | Etotal =2412.643 grad(E)=111.423 E(BOND)=665.357 E(ANGL)=965.218 | | E(DIHE)=0.000 E(IMPR)=284.605 E(VDW )=212.553 E(CDIH)=9.393 | | E(NOE )=237.105 E(PLAN)=38.411 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.959728 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7573 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4368.122 E(kin)=1936.724 temperature=959.728 | | Etotal =2431.398 grad(E)=111.429 E(BOND)=665.357 E(ANGL)=965.218 | | E(DIHE)=0.000 E(IMPR)=284.605 E(VDW )=231.309 E(CDIH)=9.393 | | E(NOE )=237.105 E(PLAN)=38.411 | ------------------------------------------------------------------------------- NBONDS: found 7561 intra-atom interactions NBONDS: found 7508 intra-atom interactions NBONDS: found 7502 intra-atom interactions NBONDS: found 7490 intra-atom interactions NBONDS: found 7447 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4165.077 E(kin)=1924.773 temperature=953.806 | | Etotal =2240.303 grad(E)=106.934 E(BOND)=626.696 E(ANGL)=882.028 | | E(DIHE)=0.000 E(IMPR)=242.224 E(VDW )=180.490 E(CDIH)=10.966 | | E(NOE )=276.768 E(PLAN)=21.133 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00401 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7436 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4180.569 E(kin)=1924.773 temperature=953.806 | | Etotal =2255.796 grad(E)=106.923 E(BOND)=626.696 E(ANGL)=882.028 | | E(DIHE)=0.000 E(IMPR)=242.224 E(VDW )=195.982 E(CDIH)=10.966 | | E(NOE )=276.768 E(PLAN)=21.133 | ------------------------------------------------------------------------------- NBONDS: found 7499 intra-atom interactions NBONDS: found 7447 intra-atom interactions NBONDS: found 7489 intra-atom interactions NBONDS: found 7472 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3942.127 E(kin)=1841.070 temperature=912.327 | | Etotal =2101.057 grad(E)=104.003 E(BOND)=567.114 E(ANGL)=818.342 | | E(DIHE)=0.000 E(IMPR)=232.785 E(VDW )=236.032 E(CDIH)=7.927 | | E(NOE )=213.182 E(PLAN)=25.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01370 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7469 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3963.100 E(kin)=1841.070 temperature=912.327 | | Etotal =2122.030 grad(E)=104.010 E(BOND)=567.114 E(ANGL)=818.342 | | E(DIHE)=0.000 E(IMPR)=232.785 E(VDW )=257.005 E(CDIH)=7.927 | | E(NOE )=213.182 E(PLAN)=25.676 | ------------------------------------------------------------------------------- NBONDS: found 7479 intra-atom interactions NBONDS: found 7478 intra-atom interactions NBONDS: found 7492 intra-atom interactions NBONDS: found 7436 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3780.852 E(kin)=1726.041 temperature=855.326 | | Etotal =2054.810 grad(E)=99.350 E(BOND)=598.666 E(ANGL)=768.833 | | E(DIHE)=0.000 E(IMPR)=219.116 E(VDW )=160.755 E(CDIH)=13.813 | | E(NOE )=276.193 E(PLAN)=17.435 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00627 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7390 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3793.075 E(kin)=1726.041 temperature=855.326 | | Etotal =2067.034 grad(E)=99.351 E(BOND)=598.666 E(ANGL)=768.833 | | E(DIHE)=0.000 E(IMPR)=219.116 E(VDW )=172.978 E(CDIH)=13.813 | | E(NOE )=276.193 E(PLAN)=17.435 | ------------------------------------------------------------------------------- NBONDS: found 7456 intra-atom interactions NBONDS: found 7420 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7410 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3616.465 E(kin)=1647.338 temperature=816.325 | | Etotal =1969.128 grad(E)=99.835 E(BOND)=529.225 E(ANGL)=746.596 | | E(DIHE)=0.000 E(IMPR)=222.332 E(VDW )=208.945 E(CDIH)=3.668 | | E(NOE )=236.710 E(PLAN)=21.653 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02041 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7476 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3634.076 E(kin)=1647.338 temperature=816.325 | | Etotal =1986.738 grad(E)=99.848 E(BOND)=529.225 E(ANGL)=746.596 | | E(DIHE)=0.000 E(IMPR)=222.332 E(VDW )=226.555 E(CDIH)=3.668 | | E(NOE )=236.710 E(PLAN)=21.653 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7527 intra-atom interactions NBONDS: found 7575 intra-atom interactions NBONDS: found 7571 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3408.047 E(kin)=1550.282 temperature=768.230 | | Etotal =1857.765 grad(E)=95.719 E(BOND)=459.866 E(ANGL)=733.516 | | E(DIHE)=0.000 E(IMPR)=198.685 E(VDW )=262.092 E(CDIH)=11.352 | | E(NOE )=166.856 E(PLAN)=25.397 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02431 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7566 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3430.791 E(kin)=1550.282 temperature=768.230 | | Etotal =1880.509 grad(E)=95.720 E(BOND)=459.866 E(ANGL)=733.516 | | E(DIHE)=0.000 E(IMPR)=198.685 E(VDW )=284.837 E(CDIH)=11.352 | | E(NOE )=166.856 E(PLAN)=25.397 | ------------------------------------------------------------------------------- NBONDS: found 7547 intra-atom interactions NBONDS: found 7494 intra-atom interactions NBONDS: found 7451 intra-atom interactions NBONDS: found 7382 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3235.986 E(kin)=1441.770 temperature=714.458 | | Etotal =1794.216 grad(E)=95.703 E(BOND)=409.808 E(ANGL)=713.365 | | E(DIHE)=0.000 E(IMPR)=222.446 E(VDW )=204.078 E(CDIH)=12.878 | | E(NOE )=216.598 E(PLAN)=15.041 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.02065 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7392 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3253.007 E(kin)=1441.770 temperature=714.458 | | Etotal =1811.237 grad(E)=95.702 E(BOND)=409.808 E(ANGL)=713.365 | | E(DIHE)=0.000 E(IMPR)=222.446 E(VDW )=221.099 E(CDIH)=12.878 | | E(NOE )=216.598 E(PLAN)=15.041 | ------------------------------------------------------------------------------- NBONDS: found 7429 intra-atom interactions NBONDS: found 7439 intra-atom interactions NBONDS: found 7455 intra-atom interactions NBONDS: found 7472 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3065.869 E(kin)=1320.929 temperature=654.576 | | Etotal =1744.940 grad(E)=91.597 E(BOND)=447.369 E(ANGL)=646.897 | | E(DIHE)=0.000 E(IMPR)=192.992 E(VDW )=226.500 E(CDIH)=2.818 | | E(NOE )=216.996 E(PLAN)=11.368 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.00704 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7472 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3084.672 E(kin)=1320.929 temperature=654.576 | | Etotal =1763.742 grad(E)=91.609 E(BOND)=447.369 E(ANGL)=646.897 | | E(DIHE)=0.000 E(IMPR)=192.992 E(VDW )=245.302 E(CDIH)=2.818 | | E(NOE )=216.996 E(PLAN)=11.368 | ------------------------------------------------------------------------------- NBONDS: found 7488 intra-atom interactions NBONDS: found 7444 intra-atom interactions NBONDS: found 7475 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2843.375 E(kin)=1262.271 temperature=625.508 | | Etotal =1581.105 grad(E)=86.094 E(BOND)=389.568 E(ANGL)=572.258 | | E(DIHE)=0.000 E(IMPR)=169.926 E(VDW )=213.483 E(CDIH)=13.681 | | E(NOE )=202.814 E(PLAN)=19.374 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.04251 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7471 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2861.192 E(kin)=1262.271 temperature=625.508 | | Etotal =1598.922 grad(E)=86.104 E(BOND)=389.568 E(ANGL)=572.258 | | E(DIHE)=0.000 E(IMPR)=169.926 E(VDW )=231.300 E(CDIH)=13.681 | | E(NOE )=202.814 E(PLAN)=19.374 | ------------------------------------------------------------------------------- NBONDS: found 7453 intra-atom interactions NBONDS: found 7474 intra-atom interactions NBONDS: found 7447 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2661.054 E(kin)=1083.985 temperature=537.160 | | Etotal =1577.069 grad(E)=85.588 E(BOND)=369.771 E(ANGL)=593.663 | | E(DIHE)=0.000 E(IMPR)=171.971 E(VDW )=194.677 E(CDIH)=10.303 | | E(NOE )=220.004 E(PLAN)=16.681 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.976655 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7421 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2676.200 E(kin)=1083.985 temperature=537.160 | | Etotal =1592.215 grad(E)=85.586 E(BOND)=369.771 E(ANGL)=593.663 | | E(DIHE)=0.000 E(IMPR)=171.971 E(VDW )=209.823 E(CDIH)=10.303 | | E(NOE )=220.004 E(PLAN)=16.681 | ------------------------------------------------------------------------------- NBONDS: found 7455 intra-atom interactions NBONDS: found 7449 intra-atom interactions NBONDS: found 7454 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2488.415 E(kin)=1027.908 temperature=509.372 | | Etotal =1460.507 grad(E)=79.898 E(BOND)=298.680 E(ANGL)=565.441 | | E(DIHE)=0.000 E(IMPR)=158.812 E(VDW )=237.504 E(CDIH)=10.569 | | E(NOE )=173.775 E(PLAN)=15.728 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.01874 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7449 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2508.031 E(kin)=1027.908 temperature=509.372 | | Etotal =1480.123 grad(E)=79.891 E(BOND)=298.680 E(ANGL)=565.441 | | E(DIHE)=0.000 E(IMPR)=158.812 E(VDW )=257.120 E(CDIH)=10.569 | | E(NOE )=173.775 E(PLAN)=15.728 | ------------------------------------------------------------------------------- NBONDS: found 7506 intra-atom interactions NBONDS: found 7460 intra-atom interactions NBONDS: found 7476 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2280.199 E(kin)=941.270 temperature=466.439 | | Etotal =1338.929 grad(E)=74.818 E(BOND)=285.229 E(ANGL)=501.119 | | E(DIHE)=0.000 E(IMPR)=144.856 E(VDW )=210.382 E(CDIH)=4.762 | | E(NOE )=175.468 E(PLAN)=17.114 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.03653 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7472 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2296.352 E(kin)=941.270 temperature=466.439 | | Etotal =1355.082 grad(E)=74.820 E(BOND)=285.229 E(ANGL)=501.119 | | E(DIHE)=0.000 E(IMPR)=144.856 E(VDW )=226.535 E(CDIH)=4.762 | | E(NOE )=175.468 E(PLAN)=17.114 | ------------------------------------------------------------------------------- NBONDS: found 7442 intra-atom interactions NBONDS: found 7455 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2107.685 E(kin)=800.547 temperature=396.705 | | Etotal =1307.138 grad(E)=71.914 E(BOND)=273.849 E(ANGL)=487.329 | | E(DIHE)=0.000 E(IMPR)=100.127 E(VDW )=208.012 E(CDIH)=8.544 | | E(NOE )=211.737 E(PLAN)=17.541 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.991761 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7473 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2124.777 E(kin)=800.547 temperature=396.705 | | Etotal =1324.230 grad(E)=71.921 E(BOND)=273.849 E(ANGL)=487.329 | | E(DIHE)=0.000 E(IMPR)=100.127 E(VDW )=225.104 E(CDIH)=8.544 | | E(NOE )=211.737 E(PLAN)=17.541 | ------------------------------------------------------------------------------- NBONDS: found 7483 intra-atom interactions NBONDS: found 7495 intra-atom interactions NBONDS: found 7535 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1914.876 E(kin)=701.115 temperature=347.432 | | Etotal =1213.760 grad(E)=66.303 E(BOND)=232.985 E(ANGL)=442.253 | | E(DIHE)=0.000 E(IMPR)=103.823 E(VDW )=221.793 E(CDIH)=1.878 | | E(NOE )=201.297 E(PLAN)=9.731 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 0.992663 (real) X-PLOR> if ($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] : 0.00000 0.00000 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] : 0.00000 0.00000 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 7535 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1932.108 E(kin)=701.115 temperature=347.432 | | Etotal =1230.993 grad(E)=66.294 E(BOND)=232.985 E(ANGL)=442.253 | | E(DIHE)=0.000 E(IMPR)=103.823 E(VDW )=239.025 E(CDIH)=1.878 | | E(NOE )=201.297 E(PLAN)=9.731 | ------------------------------------------------------------------------------- NBONDS: found 7548 intra-atom interactions NBONDS: found 7549 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1718.617 E(kin)=630.152 temperature=312.267 | | Etotal =1088.465 grad(E)=60.625 E(BOND)=202.910 E(ANGL)=370.404 | | E(DIHE)=0.000 E(IMPR)=100.693 E(VDW )=235.689 E(CDIH)=4.568 | | E(NOE )=160.301 E(PLAN)=13.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 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 $CRITICAL set to 1.04089 (real) X-PLOR> if ($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 =604.018 grad(E)=9.204 E(BOND)=22.306 E(ANGL)=163.983 | | E(DIHE)=0.000 E(IMPR)=25.658 E(VDW )=221.493 E(CDIH)=5.509 | | E(NOE )=152.592 E(PLAN)=12.478 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =565.039 grad(E)=3.108 E(BOND)=15.456 E(ANGL)=146.929 | | E(DIHE)=0.000 E(IMPR)=20.971 E(VDW )=206.271 E(CDIH)=4.878 | | E(NOE )=158.318 E(PLAN)=12.215 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =551.637 grad(E)=3.198 E(BOND)=14.788 E(ANGL)=143.139 | | E(DIHE)=0.000 E(IMPR)=19.243 E(VDW )=201.851 E(CDIH)=4.249 | | E(NOE )=156.461 E(PLAN)=11.906 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =542.934 grad(E)=3.016 E(BOND)=14.232 E(ANGL)=143.665 | | E(DIHE)=0.000 E(IMPR)=18.137 E(VDW )=199.414 E(CDIH)=3.876 | | E(NOE )=152.314 E(PLAN)=11.297 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =537.837 grad(E)=2.124 E(BOND)=14.335 E(ANGL)=143.591 | | E(DIHE)=0.000 E(IMPR)=17.283 E(VDW )=196.374 E(CDIH)=3.905 | | E(NOE )=151.640 E(PLAN)=10.708 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =533.497 grad(E)=1.896 E(BOND)=13.604 E(ANGL)=142.848 | | E(DIHE)=0.000 E(IMPR)=15.864 E(VDW )=192.967 E(CDIH)=3.674 | | E(NOE )=154.290 E(PLAN)=10.250 | ------------------------------------------------------------------------------- NBONDS: found 7514 intra-atom interactions --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =530.390 grad(E)=1.772 E(BOND)=13.894 E(ANGL)=141.545 | | E(DIHE)=0.000 E(IMPR)=15.066 E(VDW )=191.226 E(CDIH)=3.728 | | E(NOE )=155.134 E(PLAN)=9.797 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =528.171 grad(E)=1.899 E(BOND)=14.114 E(ANGL)=141.207 | | E(DIHE)=0.000 E(IMPR)=14.672 E(VDW )=190.319 E(CDIH)=3.460 | | E(NOE )=154.910 E(PLAN)=9.490 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =526.430 grad(E)=1.441 E(BOND)=13.952 E(ANGL)=140.912 | | E(DIHE)=0.000 E(IMPR)=14.347 E(VDW )=188.261 E(CDIH)=3.406 | | E(NOE )=156.121 E(PLAN)=9.431 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =524.813 grad(E)=0.954 E(BOND)=13.860 E(ANGL)=141.249 | | E(DIHE)=0.000 E(IMPR)=13.921 E(VDW )=186.400 E(CDIH)=3.265 | | E(NOE )=156.604 E(PLAN)=9.515 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =523.519 grad(E)=1.096 E(BOND)=14.216 E(ANGL)=140.868 | | E(DIHE)=0.000 E(IMPR)=13.765 E(VDW )=185.184 E(CDIH)=3.261 | | E(NOE )=156.663 E(PLAN)=9.563 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =522.152 grad(E)=0.950 E(BOND)=14.027 E(ANGL)=140.939 | | E(DIHE)=0.000 E(IMPR)=13.821 E(VDW )=183.730 E(CDIH)=3.380 | | E(NOE )=156.662 E(PLAN)=9.592 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =520.875 grad(E)=1.228 E(BOND)=13.894 E(ANGL)=141.087 | | E(DIHE)=0.000 E(IMPR)=13.752 E(VDW )=182.602 E(CDIH)=3.504 | | E(NOE )=156.566 E(PLAN)=9.470 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =519.238 grad(E)=1.161 E(BOND)=13.817 E(ANGL)=140.958 | | E(DIHE)=0.000 E(IMPR)=13.745 E(VDW )=182.289 E(CDIH)=3.700 | | E(NOE )=155.437 E(PLAN)=9.292 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =518.117 grad(E)=1.076 E(BOND)=13.890 E(ANGL)=141.987 | | E(DIHE)=0.000 E(IMPR)=13.656 E(VDW )=181.058 E(CDIH)=3.578 | | E(NOE )=154.882 E(PLAN)=9.063 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =517.023 grad(E)=0.979 E(BOND)=13.746 E(ANGL)=142.886 | | E(DIHE)=0.000 E(IMPR)=13.933 E(VDW )=178.912 E(CDIH)=3.511 | | E(NOE )=155.194 E(PLAN)=8.841 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =515.991 grad(E)=1.156 E(BOND)=13.552 E(ANGL)=143.515 | | E(DIHE)=0.000 E(IMPR)=13.665 E(VDW )=178.696 E(CDIH)=3.351 | | E(NOE )=154.296 E(PLAN)=8.917 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =514.928 grad(E)=1.419 E(BOND)=13.738 E(ANGL)=142.837 | | E(DIHE)=0.000 E(IMPR)=13.627 E(VDW )=179.598 E(CDIH)=3.561 | | E(NOE )=152.559 E(PLAN)=9.008 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =513.981 grad(E)=1.027 E(BOND)=13.625 E(ANGL)=142.714 | | E(DIHE)=0.000 E(IMPR)=13.384 E(VDW )=180.054 E(CDIH)=3.639 | | E(NOE )=151.602 E(PLAN)=8.962 | ------------------------------------------------------------------------------- NBONDS: found 7493 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =513.011 grad(E)=1.368 E(BOND)=13.573 E(ANGL)=142.541 | | E(DIHE)=0.000 E(IMPR)=13.590 E(VDW )=179.743 E(CDIH)=3.787 | | E(NOE )=150.866 E(PLAN)=8.911 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =511.959 grad(E)=1.108 E(BOND)=13.635 E(ANGL)=142.664 | | E(DIHE)=0.000 E(IMPR)=13.611 E(VDW )=178.736 E(CDIH)=3.702 | | E(NOE )=150.744 E(PLAN)=8.868 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =510.952 grad(E)=0.723 E(BOND)=13.723 E(ANGL)=142.450 | | E(DIHE)=0.000 E(IMPR)=13.660 E(VDW )=178.199 E(CDIH)=3.753 | | E(NOE )=150.252 E(PLAN)=8.915 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =510.183 grad(E)=0.812 E(BOND)=13.667 E(ANGL)=142.877 | | E(DIHE)=0.000 E(IMPR)=13.726 E(VDW )=177.303 E(CDIH)=3.717 | | E(NOE )=149.966 E(PLAN)=8.926 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0000 ----------------------- | Etotal =509.490 grad(E)=0.553 E(BOND)=13.726 E(ANGL)=142.944 | | E(DIHE)=0.000 E(IMPR)=13.940 E(VDW )=176.472 E(CDIH)=4.003 | | E(NOE )=149.468 E(PLAN)=8.937 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.288729E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C3' |A 9 C2' |A 9 O2' ) 107.207 113.300 -6.093 4.045 357.719 (A 10 C4' |A 10 C3' |A 10 O3' ) 118.473 110.500 7.973 8.618 445.032 (A 11 C4' |A 11 C3' |A 11 O3' ) 115.545 110.500 5.045 3.450 445.032 (A 11 N9 |A 11 C1' |A 11 C2' ) 108.319 113.400 -5.081 3.379 429.678 (A 11 C1' |A 11 N9 |A 11 C4 ) 120.685 126.300 -5.615 3.260 339.499 (A 11 C1' |A 11 N9 |A 11 C8 ) 132.963 127.700 5.263 2.864 339.499 Number of violations greater 5.000: 6 RMS deviation= 0.820 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.820241 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 6.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.363 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.363015 (real) X-PLOR>evaluate ($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 H1' set-j-atoms A 10 CYT H2' R= 5.209 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.209 E(NOE)= 4.387 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.250 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.250 E(NOE)= 6.245 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.324 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.324 E(NOE)= 10.482 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.790 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.210 E(NOE)= 4.408 ======================================== set-i-atoms A 11 ADE H2 set-j-atoms A 12 URI H1' R= 5.451 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.451 E(NOE)= 20.298 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.493 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.493 E(NOE)= 24.291 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.679 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.321 E(NOE)= 10.297 ======================================== set-i-atoms A 12 URI H3' set-j-atoms A 13 ADE H8 R= 3.437 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.437 E(NOE)= 19.067 ======================================== set-i-atoms A 14 ADE H3' set-j-atoms A 15 CYT H1' R= 5.206 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.206 E(NOE)= 4.263 ======================================== set-i-atoms A 11 ADE H1' set-j-atoms A 12 URI H6 R= 2.675 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.325 E(NOE)= 10.564 NOEPRI: RMS diff. = 0.040, #(violat.> 0.2)= 10 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.040, #(viol.> 0.2)= 10 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.401329E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 10.0000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.284 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.284467 (real) X-PLOR>evaluate ($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 13.7255, angle 142.944, dihedral 0, improper 13.9402, NOE 149.468, c-dihedral 4.00317, planar 8.9372, VdW 176.472, total 509.49 RMSD: bond 2.887286E-03, angle 0.820241, dihedral 0, improper 0.363015, NOE 4.013285E-02, c-dihedral 0.284467 Violations: bond 0, angle 6, dihedral 0, improper 0, NOE 10, c-dihedral 0 Handedness -1, enantiomer discrimination 27231.3:7674.96 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= 113464 current use= 0 X-PLOR: total CPU time= 478.0770 s X-PLOR: entry time at 19:35:12 16-Aug-96 X-PLOR: exit time at 19:43:15 16-Aug-96