X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:20:41 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=94886.1139526367 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:20:40 created by user: COOR>ATOM 1 P GUA 1 12.840 6.331 7.819 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.359 4.852 8.946 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 = 2.7810 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6512 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2050 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3779 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2456 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5270 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5318 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3458 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8135 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5383 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2712 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5738 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5920 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8378 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2455 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3995 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9353 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1156 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7735 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3352 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4799 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 14730 intra-atom interactions NBONDS: found 14812 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 15040 intra-atom interactions NBONDS: found 15275 intra-atom interactions NBONDS: found 15466 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =122777.836 grad(E)=358.614 E(BOND)=15149.315 E(VDW )=10695.884 | | E(CDIH)=4566.341 E(NOE )=91607.358 E(PLAN)=758.938 | ------------------------------------------------------------------------------- NBONDS: found 15606 intra-atom interactions NBONDS: found 15736 intra-atom interactions NBONDS: found 15796 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69620.835 grad(E)=171.657 E(BOND)=4921.431 E(VDW )=7934.683 | | E(CDIH)=3305.448 E(NOE )=52851.497 E(PLAN)=607.775 | ------------------------------------------------------------------------------- NBONDS: found 15896 intra-atom interactions NBONDS: found 15969 intra-atom interactions NBONDS: found 15962 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =49551.580 grad(E)=139.160 E(BOND)=2931.479 E(VDW )=5841.249 | | E(CDIH)=3027.642 E(NOE )=37354.028 E(PLAN)=397.181 | ------------------------------------------------------------------------------- NBONDS: found 15874 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =38581.929 grad(E)=103.274 E(BOND)=1701.185 E(VDW )=4208.486 | | E(CDIH)=2594.264 E(NOE )=29761.204 E(PLAN)=316.790 | ------------------------------------------------------------------------------- NBONDS: found 15799 intra-atom interactions NBONDS: found 15719 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =32600.572 grad(E)=100.856 E(BOND)=1615.446 E(VDW )=3080.763 | | E(CDIH)=2572.503 E(NOE )=25006.547 E(PLAN)=325.312 | ------------------------------------------------------------------------------- NBONDS: found 15653 intra-atom interactions NBONDS: found 15690 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =30204.787 grad(E)=65.948 E(BOND)=1084.244 E(VDW )=2851.769 | | E(CDIH)=2572.870 E(NOE )=23351.488 E(PLAN)=344.416 | ------------------------------------------------------------------------------- NBONDS: found 15590 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =26333.388 grad(E)=68.351 E(BOND)=987.209 E(VDW )=2120.752 | | E(CDIH)=2208.125 E(NOE )=20617.522 E(PLAN)=399.780 | ------------------------------------------------------------------------------- NBONDS: found 15482 intra-atom interactions NBONDS: found 15123 intra-atom interactions NBONDS: found 15451 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =23424.003 grad(E)=54.669 E(BOND)=806.243 E(VDW )=1726.131 | | E(CDIH)=2112.440 E(NOE )=18350.066 E(PLAN)=429.123 | ------------------------------------------------------------------------------- NBONDS: found 15409 intra-atom interactions NBONDS: found 15322 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =21059.099 grad(E)=55.269 E(BOND)=648.908 E(VDW )=1365.349 | | E(CDIH)=1925.004 E(NOE )=16735.533 E(PLAN)=384.305 | ------------------------------------------------------------------------------- NBONDS: found 15263 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =18912.326 grad(E)=50.274 E(BOND)=591.178 E(VDW )=1275.818 | | E(CDIH)=1593.167 E(NOE )=15170.543 E(PLAN)=281.620 | ------------------------------------------------------------------------------- NBONDS: found 15195 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =18902.941 grad(E)=67.851 E(BOND)=552.184 E(VDW )=1348.083 | | E(CDIH)=1951.355 E(NOE )=14797.616 E(PLAN)=253.703 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =18726.685 grad(E)=48.369 E(BOND)=551.511 E(VDW )=1345.199 | | E(CDIH)=1766.261 E(NOE )=14809.147 E(PLAN)=254.566 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =18726.451 grad(E)=48.360 E(BOND)=551.515 E(VDW )=1345.236 | | E(CDIH)=1766.147 E(NOE )=14808.997 E(PLAN)=254.555 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =18726.447 grad(E)=48.360 E(BOND)=551.515 E(VDW )=1345.237 | | E(CDIH)=1766.146 E(NOE )=14808.995 E(PLAN)=254.555 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =18726.443 grad(E)=48.360 E(BOND)=551.515 E(VDW )=1345.237 | | E(CDIH)=1766.143 E(NOE )=14808.992 E(PLAN)=254.555 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =18726.443 grad(E)=48.360 E(BOND)=551.515 E(VDW )=1345.237 | | E(CDIH)=1766.143 E(NOE )=14808.992 E(PLAN)=254.555 | ------------------------------------------------------------------------------- %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 15228 intra-atom interactions NBONDS: found 15142 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =113896.151 grad(E)=362.540 E(BOND)=14437.091 E(ANGL)=73753.856 | | E(VDW )=2827.252 E(CDIH)=3272.877 E(NOE )=19181.268 E(PLAN)=423.807 | ------------------------------------------------------------------------------- NBONDS: found 15091 intra-atom interactions NBONDS: found 15087 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =76832.214 grad(E)=189.484 E(BOND)=5437.779 E(ANGL)=39841.559 | | E(VDW )=3332.439 E(CDIH)=4021.260 E(NOE )=23678.301 E(PLAN)=520.876 | ------------------------------------------------------------------------------- NBONDS: found 15061 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =63694.399 grad(E)=110.248 E(BOND)=3566.185 E(ANGL)=27508.502 | | E(VDW )=3064.239 E(CDIH)=4137.250 E(NOE )=24856.228 E(PLAN)=561.995 | ------------------------------------------------------------------------------- NBONDS: found 14992 intra-atom interactions NBONDS: found 14924 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =56885.243 grad(E)=108.986 E(BOND)=2974.289 E(ANGL)=21783.187 | | E(VDW )=2746.283 E(CDIH)=4220.782 E(NOE )=24582.459 E(PLAN)=578.243 | ------------------------------------------------------------------------------- NBONDS: found 14739 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =52669.694 grad(E)=73.513 E(BOND)=2401.012 E(ANGL)=19278.915 | | E(VDW )=2436.600 E(CDIH)=4221.501 E(NOE )=23736.637 E(PLAN)=595.029 | ------------------------------------------------------------------------------- NBONDS: found 14608 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =49658.145 grad(E)=61.889 E(BOND)=2156.426 E(ANGL)=17115.752 | | E(VDW )=2189.230 E(CDIH)=4221.914 E(NOE )=23341.094 E(PLAN)=633.729 | ------------------------------------------------------------------------------- NBONDS: found 14528 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =47325.671 grad(E)=62.690 E(BOND)=1843.220 E(ANGL)=15872.948 | | E(VDW )=1936.715 E(CDIH)=4219.718 E(NOE )=22770.389 E(PLAN)=682.680 | ------------------------------------------------------------------------------- NBONDS: found 14373 intra-atom interactions NBONDS: found 14264 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44803.621 grad(E)=56.245 E(BOND)=1773.174 E(ANGL)=14086.389 | | E(VDW )=1832.883 E(CDIH)=4197.568 E(NOE )=22225.484 E(PLAN)=688.122 | ------------------------------------------------------------------------------- NBONDS: found 14155 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =42874.842 grad(E)=50.029 E(BOND)=1594.374 E(ANGL)=13136.412 | | E(VDW )=1772.282 E(CDIH)=4212.584 E(NOE )=21479.424 E(PLAN)=679.766 | ------------------------------------------------------------------------------- NBONDS: found 14074 intra-atom interactions NBONDS: found 14061 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =40508.381 grad(E)=50.317 E(BOND)=1518.866 E(ANGL)=11122.365 | | E(VDW )=1784.584 E(CDIH)=4334.357 E(NOE )=21147.534 E(PLAN)=600.675 | ------------------------------------------------------------------------------- NBONDS: found 13979 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =39135.528 grad(E)=47.291 E(BOND)=1552.497 E(ANGL)=10310.555 | | E(VDW )=1765.198 E(CDIH)=4328.952 E(NOE )=20661.093 E(PLAN)=517.233 | ------------------------------------------------------------------------------- NBONDS: found 13929 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38093.965 grad(E)=40.847 E(BOND)=1470.003 E(ANGL)=10120.677 | | E(VDW )=1762.026 E(CDIH)=4319.586 E(NOE )=19940.782 E(PLAN)=480.891 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =37280.240 grad(E)=33.058 E(BOND)=1296.815 E(ANGL)=9818.886 | | E(VDW )=1794.509 E(CDIH)=4282.935 E(NOE )=19631.271 E(PLAN)=455.824 | ------------------------------------------------------------------------------- NBONDS: found 13847 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36731.089 grad(E)=25.750 E(BOND)=1289.262 E(ANGL)=9629.299 | | E(VDW )=1778.282 E(CDIH)=4244.962 E(NOE )=19362.556 E(PLAN)=426.728 | ------------------------------------------------------------------------------- NBONDS: found 13765 intra-atom interactions NBONDS: found 13701 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =36112.877 grad(E)=31.910 E(BOND)=1277.677 E(ANGL)=9605.830 | | E(VDW )=1747.480 E(CDIH)=4122.882 E(NOE )=18946.694 E(PLAN)=412.315 | ------------------------------------------------------------------------------- NBONDS: found 13645 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =35436.556 grad(E)=33.712 E(BOND)=1267.218 E(ANGL)=9501.509 | | E(VDW )=1601.424 E(CDIH)=4041.911 E(NOE )=18627.017 E(PLAN)=397.478 | ------------------------------------------------------------------------------- NBONDS: found 13549 intra-atom interactions NBONDS: found 13469 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34709.764 grad(E)=34.304 E(BOND)=1229.053 E(ANGL)=9289.076 | | E(VDW )=1539.482 E(CDIH)=3928.061 E(NOE )=18346.949 E(PLAN)=377.143 | ------------------------------------------------------------------------------- NBONDS: found 13333 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =33895.959 grad(E)=40.492 E(BOND)=1201.777 E(ANGL)=9163.330 | | E(VDW )=1521.545 E(CDIH)=3743.162 E(NOE )=17891.555 E(PLAN)=374.590 | ------------------------------------------------------------------------------- NBONDS: found 13253 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =33120.466 grad(E)=38.220 E(BOND)=1207.155 E(ANGL)=9019.092 | | E(VDW )=1394.274 E(CDIH)=3648.814 E(NOE )=17474.700 E(PLAN)=376.432 | ------------------------------------------------------------------------------- NBONDS: found 13183 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =32516.318 grad(E)=30.549 E(BOND)=1138.855 E(ANGL)=8965.827 | | E(VDW )=1366.215 E(CDIH)=3560.527 E(NOE )=17099.139 E(PLAN)=385.756 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =32049.216 grad(E)=30.561 E(BOND)=1083.889 E(ANGL)=8855.160 | | E(VDW )=1333.743 E(CDIH)=3489.183 E(NOE )=16882.739 E(PLAN)=404.502 | ------------------------------------------------------------------------------- NBONDS: found 13058 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =31655.631 grad(E)=22.566 E(BOND)=1061.824 E(ANGL)=8708.210 | | E(VDW )=1291.141 E(CDIH)=3455.738 E(NOE )=16720.123 E(PLAN)=418.595 | ------------------------------------------------------------------------------- NBONDS: found 13018 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =31342.715 grad(E)=23.109 E(BOND)=1042.789 E(ANGL)=8644.000 | | E(VDW )=1175.863 E(CDIH)=3436.678 E(NOE )=16615.280 E(PLAN)=428.105 | ------------------------------------------------------------------------------- NBONDS: found 12957 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =30990.306 grad(E)=21.947 E(BOND)=989.701 E(ANGL)=8499.546 | | E(VDW )=1058.948 E(CDIH)=3429.349 E(NOE )=16590.595 E(PLAN)=422.167 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =30702.344 grad(E)=21.986 E(BOND)=969.591 E(ANGL)=8428.895 | | E(VDW )=1070.706 E(CDIH)=3413.521 E(NOE )=16409.760 E(PLAN)=409.871 | ------------------------------------------------------------------------------- NBONDS: found 12893 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =30418.359 grad(E)=25.456 E(BOND)=998.679 E(ANGL)=8413.482 | | E(VDW )=1033.930 E(CDIH)=3377.044 E(NOE )=16189.824 E(PLAN)=405.400 | ------------------------------------------------------------------------------- NBONDS: found 12807 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =30081.595 grad(E)=24.375 E(BOND)=955.776 E(ANGL)=8396.213 | | E(VDW )=1007.481 E(CDIH)=3356.906 E(NOE )=15970.301 E(PLAN)=394.919 | ------------------------------------------------------------------------------- NBONDS: found 12746 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =29766.832 grad(E)=20.890 E(BOND)=995.008 E(ANGL)=8354.320 | | E(VDW )=971.367 E(CDIH)=3329.759 E(NOE )=15740.175 E(PLAN)=376.203 | ------------------------------------------------------------------------------- NBONDS: found 12665 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =29547.380 grad(E)=18.555 E(BOND)=922.080 E(ANGL)=8324.332 | | E(VDW )=971.027 E(CDIH)=3323.213 E(NOE )=15649.418 E(PLAN)=357.310 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =29328.710 grad(E)=20.781 E(BOND)=900.101 E(ANGL)=8264.110 | | E(VDW )=979.656 E(CDIH)=3263.524 E(NOE )=15579.011 E(PLAN)=342.309 | ------------------------------------------------------------------------------- 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= 566790299. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.12800 -0.47619 0.25061 ang. mom. [amu A/ps] :-110324.15538-119280.06591 -1231.46927 kin. ener. [Kcal/mol] : 24.75217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12620 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36761.624 E(kin)=6220.584 temperature=3082.561 | | Etotal =30541.040 grad(E)=84.292 E(BOND)=90.010 E(ANGL)=826.411 | | E(DIHE)=0.000 E(IMPR)=9460.119 E(VDW )=979.656 E(CDIH)=3263.524 | | E(NOE )=15579.011 E(PLAN)=342.309 | ------------------------------------------------------------------------------- NBONDS: found 12606 intra-atom interactions NBONDS: found 12571 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12501 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12393 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12312 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31215.913 E(kin)=7083.800 temperature=3510.320 | | Etotal =24132.114 grad(E)=71.284 E(BOND)=2872.658 E(ANGL)=5285.622 | | E(DIHE)=0.000 E(IMPR)=4783.489 E(VDW )=501.256 E(CDIH)=1886.104 | | E(NOE )=8625.783 E(PLAN)=177.202 | ------------------------------------------------------------------------------- NBONDS: found 12300 intra-atom interactions NBONDS: found 12314 intra-atom interactions NBONDS: found 12255 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12154 intra-atom interactions NBONDS: found 12112 intra-atom interactions NBONDS: found 12098 intra-atom interactions NBONDS: found 12060 intra-atom interactions NBONDS: found 12005 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29113.053 E(kin)=6941.162 temperature=3439.637 | | Etotal =22171.891 grad(E)=66.808 E(BOND)=2860.598 E(ANGL)=5034.093 | | E(DIHE)=0.000 E(IMPR)=4212.629 E(VDW )=479.360 E(CDIH)=1450.693 | | E(NOE )=7964.255 E(PLAN)=170.263 | ------------------------------------------------------------------------------- NBONDS: found 11944 intra-atom interactions NBONDS: found 11947 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11809 intra-atom interactions NBONDS: found 11788 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11691 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11665 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27806.864 E(kin)=6668.716 temperature=3304.629 | | Etotal =21138.148 grad(E)=68.119 E(BOND)=3221.869 E(ANGL)=4818.666 | | E(DIHE)=0.000 E(IMPR)=4001.395 E(VDW )=357.606 E(CDIH)=1420.402 | | E(NOE )=7146.727 E(PLAN)=171.483 | ------------------------------------------------------------------------------- NBONDS: found 11641 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11578 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11570 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11607 intra-atom interactions NBONDS: found 11582 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11559 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26307.278 E(kin)=6288.817 temperature=3116.373 | | Etotal =20018.461 grad(E)=69.787 E(BOND)=2707.947 E(ANGL)=4709.183 | | E(DIHE)=0.000 E(IMPR)=3684.186 E(VDW )=319.596 E(CDIH)=1271.346 | | E(NOE )=7106.904 E(PLAN)=219.300 | ------------------------------------------------------------------------------- NBONDS: found 11526 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11143 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25400.332 E(kin)=6337.430 temperature=3140.463 | | Etotal =19062.902 grad(E)=67.406 E(BOND)=2631.823 E(ANGL)=4476.306 | | E(DIHE)=0.000 E(IMPR)=3544.931 E(VDW )=265.699 E(CDIH)=943.063 | | E(NOE )=6936.851 E(PLAN)=264.229 | ------------------------------------------------------------------------------- NBONDS: found 11120 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11188 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25227.063 E(kin)=6126.076 temperature=3035.728 | | Etotal =19100.987 grad(E)=67.495 E(BOND)=2433.078 E(ANGL)=4154.659 | | E(DIHE)=0.000 E(IMPR)=3530.178 E(VDW )=236.176 E(CDIH)=1046.021 | | E(NOE )=7445.134 E(PLAN)=255.741 | ------------------------------------------------------------------------------- NBONDS: found 11191 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11269 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11344 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11479 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25080.993 E(kin)=6161.655 temperature=3053.359 | | Etotal =18919.339 grad(E)=67.712 E(BOND)=2339.603 E(ANGL)=4387.231 | | E(DIHE)=0.000 E(IMPR)=3666.743 E(VDW )=354.741 E(CDIH)=1058.302 | | E(NOE )=6845.736 E(PLAN)=266.982 | ------------------------------------------------------------------------------- NBONDS: found 11489 intra-atom interactions NBONDS: found 11484 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11524 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11535 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11549 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35685.084 E(kin)=6135.159 temperature=3040.229 | | Etotal =29549.926 grad(E)=126.664 E(BOND)=5320.431 E(ANGL)=8882.833 | | E(DIHE)=0.000 E(IMPR)=7039.060 E(VDW )=282.570 E(CDIH)=952.505 | | E(NOE )=6846.204 E(PLAN)=226.322 | ------------------------------------------------------------------------------- NBONDS: found 11589 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11612 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11666 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11688 intra-atom interactions NBONDS: found 11654 intra-atom interactions NBONDS: found 11659 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11662 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11683 intra-atom interactions NBONDS: found 11726 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31921.372 E(kin)=7150.419 temperature=3543.333 | | Etotal =24770.953 grad(E)=105.314 E(BOND)=3137.602 E(ANGL)=5405.108 | | E(DIHE)=0.000 E(IMPR)=5656.345 E(VDW )=299.246 E(CDIH)=1301.787 | | E(NOE )=8739.661 E(PLAN)=231.204 | ------------------------------------------------------------------------------- NBONDS: found 11702 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11713 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11727 intra-atom interactions NBONDS: found 11724 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11759 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11803 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29837.413 E(kin)=6742.031 temperature=3340.960 | | Etotal =23095.382 grad(E)=98.187 E(BOND)=3081.193 E(ANGL)=5070.142 | | E(DIHE)=0.000 E(IMPR)=4815.827 E(VDW )=232.316 E(CDIH)=1028.496 | | E(NOE )=8603.155 E(PLAN)=264.254 | ------------------------------------------------------------------------------- NBONDS: found 11820 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11952 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11966 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 11903 intra-atom interactions NBONDS: found 11894 intra-atom interactions NBONDS: found 11934 intra-atom interactions NBONDS: found 11942 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28826.722 E(kin)=6203.890 temperature=3074.288 | | Etotal =22622.831 grad(E)=95.843 E(BOND)=2943.823 E(ANGL)=4945.910 | | E(DIHE)=0.000 E(IMPR)=5117.010 E(VDW )=409.670 E(CDIH)=941.982 | | E(NOE )=8004.111 E(PLAN)=260.326 | ------------------------------------------------------------------------------- NBONDS: found 11990 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 12047 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12127 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12085 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28462.097 E(kin)=5939.624 temperature=2943.333 | | Etotal =22522.474 grad(E)=94.555 E(BOND)=3057.033 E(ANGL)=5011.257 | | E(DIHE)=0.000 E(IMPR)=4707.923 E(VDW )=245.437 E(CDIH)=903.404 | | E(NOE )=8285.529 E(PLAN)=311.892 | ------------------------------------------------------------------------------- NBONDS: found 12121 intra-atom interactions NBONDS: found 12113 intra-atom interactions NBONDS: found 12091 intra-atom interactions NBONDS: found 12085 intra-atom interactions NBONDS: found 12081 intra-atom interactions NBONDS: found 12064 intra-atom interactions NBONDS: found 12034 intra-atom interactions NBONDS: found 12067 intra-atom interactions NBONDS: found 12124 intra-atom interactions NBONDS: found 12162 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28387.287 E(kin)=6213.632 temperature=3079.116 | | Etotal =22173.655 grad(E)=91.351 E(BOND)=2496.355 E(ANGL)=5032.834 | | E(DIHE)=0.000 E(IMPR)=4742.652 E(VDW )=337.342 E(CDIH)=924.705 | | E(NOE )=8281.807 E(PLAN)=357.960 | ------------------------------------------------------------------------------- NBONDS: found 12186 intra-atom interactions NBONDS: found 12208 intra-atom interactions NBONDS: found 12219 intra-atom interactions NBONDS: found 12160 intra-atom interactions NBONDS: found 12203 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12285 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12181 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28125.330 E(kin)=6456.609 temperature=3199.521 | | Etotal =21668.721 grad(E)=87.557 E(BOND)=2631.538 E(ANGL)=4805.808 | | E(DIHE)=0.000 E(IMPR)=4763.288 E(VDW )=310.870 E(CDIH)=867.201 | | E(NOE )=7979.711 E(PLAN)=310.306 | ------------------------------------------------------------------------------- NBONDS: found 12132 intra-atom interactions NBONDS: found 12125 intra-atom interactions NBONDS: found 12123 intra-atom interactions NBONDS: found 12148 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 11984 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27965.441 E(kin)=5997.221 temperature=2971.875 | | Etotal =21968.219 grad(E)=94.077 E(BOND)=2960.037 E(ANGL)=4788.289 | | E(DIHE)=0.000 E(IMPR)=4554.881 E(VDW )=284.351 E(CDIH)=931.098 | | E(NOE )=8134.156 E(PLAN)=315.407 | ------------------------------------------------------------------------------- NBONDS: found 12009 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11917 intra-atom interactions NBONDS: found 11898 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11867 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=32678.063 E(kin)=6120.132 temperature=3032.782 | | Etotal =26557.931 grad(E)=106.294 E(BOND)=2617.183 E(ANGL)=5131.090 | | E(DIHE)=0.000 E(IMPR)=9527.941 E(VDW )=353.436 E(CDIH)=827.884 | | E(NOE )=7759.609 E(PLAN)=340.788 | ------------------------------------------------------------------------------- NBONDS: found 11819 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11898 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11976 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12112 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29995.394 E(kin)=6576.158 temperature=3258.762 | | Etotal =23419.236 grad(E)=96.625 E(BOND)=3214.364 E(ANGL)=5582.734 | | E(DIHE)=0.000 E(IMPR)=3792.926 E(VDW )=395.217 E(CDIH)=1156.050 | | E(NOE )=8856.093 E(PLAN)=421.853 | ------------------------------------------------------------------------------- NBONDS: found 12184 intra-atom interactions NBONDS: found 12207 intra-atom interactions NBONDS: found 12215 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12318 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12467 intra-atom interactions NBONDS: found 12493 intra-atom interactions NBONDS: found 12590 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28941.858 E(kin)=6496.844 temperature=3219.459 | | Etotal =22445.015 grad(E)=91.286 E(BOND)=2918.896 E(ANGL)=5683.901 | | E(DIHE)=0.000 E(IMPR)=3104.464 E(VDW )=426.863 E(CDIH)=1008.240 | | E(NOE )=8949.456 E(PLAN)=353.194 | ------------------------------------------------------------------------------- NBONDS: found 12717 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12836 intra-atom interactions NBONDS: found 12886 intra-atom interactions NBONDS: found 12941 intra-atom interactions NBONDS: found 13023 intra-atom interactions NBONDS: found 13076 intra-atom interactions NBONDS: found 13082 intra-atom interactions NBONDS: found 13083 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28086.000 E(kin)=6180.879 temperature=3062.885 | | Etotal =21905.121 grad(E)=97.062 E(BOND)=2787.633 E(ANGL)=5357.257 | | E(DIHE)=0.000 E(IMPR)=2646.289 E(VDW )=437.637 E(CDIH)=1309.727 | | E(NOE )=9016.569 E(PLAN)=350.008 | ------------------------------------------------------------------------------- NBONDS: found 13120 intra-atom interactions NBONDS: found 13235 intra-atom interactions NBONDS: found 13315 intra-atom interactions NBONDS: found 13317 intra-atom interactions NBONDS: found 13362 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13413 intra-atom interactions NBONDS: found 13453 intra-atom interactions NBONDS: found 13493 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27158.261 E(kin)=6288.418 temperature=3116.175 | | Etotal =20869.843 grad(E)=91.185 E(BOND)=2621.083 E(ANGL)=5007.933 | | E(DIHE)=0.000 E(IMPR)=2461.397 E(VDW )=477.796 E(CDIH)=1192.643 | | E(NOE )=8884.168 E(PLAN)=224.822 | ------------------------------------------------------------------------------- NBONDS: found 13503 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13601 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13663 intra-atom interactions NBONDS: found 13808 intra-atom interactions NBONDS: found 13865 intra-atom interactions NBONDS: found 14001 intra-atom interactions NBONDS: found 14125 intra-atom interactions NBONDS: found 14241 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26870.785 E(kin)=6425.022 temperature=3183.868 | | Etotal =20445.763 grad(E)=86.273 E(BOND)=2712.319 E(ANGL)=5110.924 | | E(DIHE)=0.000 E(IMPR)=2208.420 E(VDW )=539.147 E(CDIH)=1141.539 | | E(NOE )=8525.046 E(PLAN)=208.368 | ------------------------------------------------------------------------------- NBONDS: found 14315 intra-atom interactions NBONDS: found 14399 intra-atom interactions NBONDS: found 14457 intra-atom interactions NBONDS: found 14580 intra-atom interactions NBONDS: found 14648 intra-atom interactions NBONDS: found 14737 intra-atom interactions NBONDS: found 14862 intra-atom interactions NBONDS: found 14873 intra-atom interactions NBONDS: found 14934 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26592.778 E(kin)=6122.369 temperature=3033.891 | | Etotal =20470.410 grad(E)=85.219 E(BOND)=2420.201 E(ANGL)=4859.266 | | E(DIHE)=0.000 E(IMPR)=2138.210 E(VDW )=590.349 E(CDIH)=1159.634 | | E(NOE )=9036.577 E(PLAN)=266.172 | ------------------------------------------------------------------------------- NBONDS: found 14986 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 15076 intra-atom interactions NBONDS: found 15143 intra-atom interactions NBONDS: found 15143 intra-atom interactions NBONDS: found 15096 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15111 intra-atom interactions NBONDS: found 15164 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27043.364 E(kin)=6011.759 temperature=2979.079 | | Etotal =21031.605 grad(E)=91.690 E(BOND)=2837.384 E(ANGL)=5031.325 | | E(DIHE)=0.000 E(IMPR)=2247.747 E(VDW )=588.046 E(CDIH)=1170.017 | | E(NOE )=8946.756 E(PLAN)=210.329 | ------------------------------------------------------------------------------- NBONDS: found 15154 intra-atom interactions NBONDS: found 15137 intra-atom interactions NBONDS: found 15129 intra-atom interactions NBONDS: found 15173 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13890 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36469.016 E(kin)=6106.240 temperature=3025.898 | | Etotal =30362.776 grad(E)=172.759 E(BOND)=5450.075 E(ANGL)=9741.122 | | E(DIHE)=0.000 E(IMPR)=4596.231 E(VDW )=118.795 E(CDIH)=1188.193 | | E(NOE )=9004.462 E(PLAN)=263.898 | ------------------------------------------------------------------------------- NBONDS: found 13879 intra-atom interactions NBONDS: found 13806 intra-atom interactions NBONDS: found 13792 intra-atom interactions NBONDS: found 13841 intra-atom interactions NBONDS: found 13916 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13987 intra-atom interactions NBONDS: found 14003 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31689.266 E(kin)=6460.566 temperature=3201.482 | | Etotal =25228.700 grad(E)=131.789 E(BOND)=2769.815 E(ANGL)=6646.717 | | E(DIHE)=0.000 E(IMPR)=3250.033 E(VDW )=123.077 E(CDIH)=1245.783 | | E(NOE )=10976.292 E(PLAN)=216.983 | ------------------------------------------------------------------------------- NBONDS: found 13983 intra-atom interactions NBONDS: found 14058 intra-atom interactions NBONDS: found 14135 intra-atom interactions NBONDS: found 14146 intra-atom interactions NBONDS: found 14163 intra-atom interactions NBONDS: found 14218 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14243 intra-atom interactions NBONDS: found 14242 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30391.351 E(kin)=6267.549 temperature=3105.834 | | Etotal =24123.802 grad(E)=117.560 E(BOND)=2810.815 E(ANGL)=6231.193 | | E(DIHE)=0.000 E(IMPR)=3004.219 E(VDW )=127.262 E(CDIH)=1081.728 | | E(NOE )=10604.362 E(PLAN)=264.221 | ------------------------------------------------------------------------------- NBONDS: found 14245 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14186 intra-atom interactions NBONDS: found 14149 intra-atom interactions NBONDS: found 14111 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14279 intra-atom interactions NBONDS: found 14349 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30169.376 E(kin)=6485.082 temperature=3213.630 | | Etotal =23684.294 grad(E)=119.095 E(BOND)=2681.241 E(ANGL)=5976.590 | | E(DIHE)=0.000 E(IMPR)=2835.861 E(VDW )=123.230 E(CDIH)=1128.273 | | E(NOE )=10628.990 E(PLAN)=310.109 | ------------------------------------------------------------------------------- NBONDS: found 14435 intra-atom interactions NBONDS: found 14523 intra-atom interactions NBONDS: found 14650 intra-atom interactions NBONDS: found 14855 intra-atom interactions NBONDS: found 14991 intra-atom interactions NBONDS: found 15046 intra-atom interactions NBONDS: found 15161 intra-atom interactions NBONDS: found 15260 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29912.632 E(kin)=6130.539 temperature=3037.939 | | Etotal =23782.093 grad(E)=124.065 E(BOND)=2703.855 E(ANGL)=6074.125 | | E(DIHE)=0.000 E(IMPR)=2605.922 E(VDW )=143.121 E(CDIH)=1068.919 | | E(NOE )=10938.421 E(PLAN)=247.730 | ------------------------------------------------------------------------------- NBONDS: found 15427 intra-atom interactions NBONDS: found 15509 intra-atom interactions NBONDS: found 15654 intra-atom interactions NBONDS: found 15748 intra-atom interactions NBONDS: found 15840 intra-atom interactions NBONDS: found 15931 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 16132 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29644.129 E(kin)=6021.063 temperature=2983.690 | | Etotal =23623.066 grad(E)=124.093 E(BOND)=2873.819 E(ANGL)=6065.978 | | E(DIHE)=0.000 E(IMPR)=2502.022 E(VDW )=152.730 E(CDIH)=1210.119 | | E(NOE )=10540.524 E(PLAN)=277.875 | ------------------------------------------------------------------------------- NBONDS: found 16127 intra-atom interactions NBONDS: found 16126 intra-atom interactions NBONDS: found 16152 intra-atom interactions NBONDS: found 16198 intra-atom interactions NBONDS: found 16244 intra-atom interactions NBONDS: found 16191 intra-atom interactions NBONDS: found 16249 intra-atom interactions NBONDS: found 16323 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29301.940 E(kin)=6448.248 temperature=3195.378 | | Etotal =22853.692 grad(E)=125.203 E(BOND)=2797.810 E(ANGL)=5946.107 | | E(DIHE)=0.000 E(IMPR)=2165.755 E(VDW )=158.713 E(CDIH)=1236.196 | | E(NOE )=10310.777 E(PLAN)=238.333 | ------------------------------------------------------------------------------- NBONDS: found 16429 intra-atom interactions NBONDS: found 16576 intra-atom interactions NBONDS: found 16663 intra-atom interactions NBONDS: found 16736 intra-atom interactions NBONDS: found 16871 intra-atom interactions NBONDS: found 16934 intra-atom interactions NBONDS: found 17003 intra-atom interactions NBONDS: found 17195 intra-atom interactions NBONDS: found 17333 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17532 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28650.387 E(kin)=6338.684 temperature=3141.084 | | Etotal =22311.703 grad(E)=127.883 E(BOND)=2642.045 E(ANGL)=5792.205 | | E(DIHE)=0.000 E(IMPR)=2305.074 E(VDW )=182.494 E(CDIH)=1310.232 | | E(NOE )=9811.943 E(PLAN)=267.711 | ------------------------------------------------------------------------------- NBONDS: found 17584 intra-atom interactions NBONDS: found 17657 intra-atom interactions NBONDS: found 17702 intra-atom interactions NBONDS: found 17745 intra-atom interactions NBONDS: found 17791 intra-atom interactions NBONDS: found 17814 intra-atom interactions NBONDS: found 17688 intra-atom interactions NBONDS: found 17698 intra-atom interactions NBONDS: found 17680 intra-atom interactions NBONDS: found 17710 intra-atom interactions NBONDS: found 17752 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28008.526 E(kin)=6054.038 temperature=3000.030 | | Etotal =21954.488 grad(E)=123.175 E(BOND)=2721.356 E(ANGL)=5773.477 | | E(DIHE)=0.000 E(IMPR)=2105.145 E(VDW )=193.627 E(CDIH)=1256.310 | | E(NOE )=9671.954 E(PLAN)=232.619 | ------------------------------------------------------------------------------- NBONDS: found 17774 intra-atom interactions NBONDS: found 17759 intra-atom interactions NBONDS: found 17806 intra-atom interactions NBONDS: found 17840 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 18092 intra-atom interactions NBONDS: found 18083 intra-atom interactions NBONDS: found 18071 intra-atom interactions NBONDS: found 18098 intra-atom interactions NBONDS: found 18078 intra-atom interactions NBONDS: found 18138 intra-atom interactions NBONDS: found 18144 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=27053.483 E(kin)=6362.966 temperature=3153.117 | | Etotal =20690.517 grad(E)=113.305 E(BOND)=2381.944 E(ANGL)=5021.623 | | E(DIHE)=0.000 E(IMPR)=1919.648 E(VDW )=193.428 E(CDIH)=1066.465 | | E(NOE )=9865.858 E(PLAN)=241.550 | ------------------------------------------------------------------------------- NBONDS: found 18165 intra-atom interactions NBONDS: found 18181 intra-atom interactions NBONDS: found 18191 intra-atom interactions NBONDS: found 18249 intra-atom interactions NBONDS: found 18266 intra-atom interactions NBONDS: found 18309 intra-atom interactions NBONDS: found 18374 intra-atom interactions NBONDS: found 18351 intra-atom interactions NBONDS: found 18451 intra-atom interactions NBONDS: found 18494 intra-atom interactions NBONDS: found 18520 intra-atom interactions NBONDS: found 18531 intra-atom interactions NBONDS: found 18619 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=26950.289 E(kin)=6006.182 temperature=2976.315 | | Etotal =20944.107 grad(E)=111.895 E(BOND)=2666.571 E(ANGL)=5251.150 | | E(DIHE)=0.000 E(IMPR)=1839.812 E(VDW )=206.778 E(CDIH)=1084.478 | | E(NOE )=9727.718 E(PLAN)=167.600 | ------------------------------------------------------------------------------- NBONDS: found 18686 intra-atom interactions NBONDS: found 18824 intra-atom interactions NBONDS: found 18904 intra-atom interactions NBONDS: found 18982 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 19005 intra-atom interactions NBONDS: found 19005 intra-atom interactions NBONDS: found 18986 intra-atom interactions NBONDS: found 19004 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=26745.936 E(kin)=5988.828 temperature=2967.716 | | Etotal =20757.108 grad(E)=115.841 E(BOND)=2574.093 E(ANGL)=5037.259 | | E(DIHE)=0.000 E(IMPR)=2268.138 E(VDW )=209.971 E(CDIH)=983.375 | | E(NOE )=9381.230 E(PLAN)=303.043 | ------------------------------------------------------------------------------- NBONDS: found 19055 intra-atom interactions NBONDS: found 19068 intra-atom interactions NBONDS: found 19080 intra-atom interactions NBONDS: found 19110 intra-atom interactions NBONDS: found 19146 intra-atom interactions NBONDS: found 19148 intra-atom interactions NBONDS: found 19160 intra-atom interactions NBONDS: found 19183 intra-atom interactions NBONDS: found 19222 intra-atom interactions NBONDS: found 19318 intra-atom interactions NBONDS: found 19367 intra-atom interactions NBONDS: found 19457 intra-atom interactions NBONDS: found 19526 intra-atom interactions NBONDS: found 19538 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=26544.445 E(kin)=6102.718 temperature=3024.153 | | Etotal =20441.727 grad(E)=108.786 E(BOND)=2412.386 E(ANGL)=5177.101 | | E(DIHE)=0.000 E(IMPR)=2099.290 E(VDW )=217.407 E(CDIH)=1105.174 | | E(NOE )=9123.821 E(PLAN)=306.549 | ------------------------------------------------------------------------------- NBONDS: found 19561 intra-atom interactions NBONDS: found 19623 intra-atom interactions NBONDS: found 19681 intra-atom interactions NBONDS: found 19669 intra-atom interactions NBONDS: found 19675 intra-atom interactions NBONDS: found 19663 intra-atom interactions NBONDS: found 19640 intra-atom interactions NBONDS: found 19719 intra-atom interactions NBONDS: found 19798 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27015.043 E(kin)=6227.913 temperature=3086.192 | | Etotal =20787.130 grad(E)=108.957 E(BOND)=2479.967 E(ANGL)=5312.144 | | E(DIHE)=0.000 E(IMPR)=1953.511 E(VDW )=223.146 E(CDIH)=1103.804 | | E(NOE )=9458.243 E(PLAN)=256.315 | ------------------------------------------------------------------------------- NBONDS: found 19928 intra-atom interactions NBONDS: found 19993 intra-atom interactions NBONDS: found 20075 intra-atom interactions NBONDS: found 20103 intra-atom interactions NBONDS: found 20151 intra-atom interactions NBONDS: found 20168 intra-atom interactions NBONDS: found 20194 intra-atom interactions NBONDS: found 20154 intra-atom interactions NBONDS: found 20181 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=26857.922 E(kin)=6000.243 temperature=2973.372 | | Etotal =20857.679 grad(E)=114.057 E(BOND)=2544.681 E(ANGL)=5582.337 | | E(DIHE)=0.000 E(IMPR)=2226.767 E(VDW )=224.740 E(CDIH)=1191.057 | | E(NOE )=8823.070 E(PLAN)=265.029 | ------------------------------------------------------------------------------- NBONDS: found 20186 intra-atom interactions NBONDS: found 20145 intra-atom interactions NBONDS: found 20091 intra-atom interactions NBONDS: found 20085 intra-atom interactions NBONDS: found 20104 intra-atom interactions NBONDS: found 20114 intra-atom interactions NBONDS: found 20041 intra-atom interactions NBONDS: found 20018 intra-atom interactions NBONDS: found 20035 intra-atom interactions NBONDS: found 19973 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26486.110 E(kin)=6152.506 temperature=3048.825 | | Etotal =20333.603 grad(E)=115.489 E(BOND)=2256.975 E(ANGL)=5177.377 | | E(DIHE)=0.000 E(IMPR)=2152.538 E(VDW )=222.764 E(CDIH)=1049.303 | | E(NOE )=9276.496 E(PLAN)=198.150 | ------------------------------------------------------------------------------- NBONDS: found 19904 intra-atom interactions NBONDS: found 19881 intra-atom interactions NBONDS: found 19878 intra-atom interactions NBONDS: found 19888 intra-atom interactions NBONDS: found 19965 intra-atom interactions NBONDS: found 20054 intra-atom interactions NBONDS: found 20183 intra-atom interactions NBONDS: found 20246 intra-atom interactions NBONDS: found 20295 intra-atom interactions NBONDS: found 20300 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=26485.789 E(kin)=5744.822 temperature=2846.800 | | Etotal =20740.968 grad(E)=116.864 E(BOND)=2548.743 E(ANGL)=5331.896 | | E(DIHE)=0.000 E(IMPR)=2153.085 E(VDW )=229.395 E(CDIH)=1053.431 | | E(NOE )=9145.536 E(PLAN)=278.881 | ------------------------------------------------------------------------------- NBONDS: found 20305 intra-atom interactions NBONDS: found 20334 intra-atom interactions NBONDS: found 20362 intra-atom interactions NBONDS: found 20391 intra-atom interactions NBONDS: found 20269 intra-atom interactions NBONDS: found 20245 intra-atom interactions NBONDS: found 20119 intra-atom interactions NBONDS: found 20084 intra-atom interactions NBONDS: found 20029 intra-atom interactions NBONDS: found 19962 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=26604.706 E(kin)=6031.798 temperature=2989.009 | | Etotal =20572.908 grad(E)=122.225 E(BOND)=2413.095 E(ANGL)=5222.701 | | E(DIHE)=0.000 E(IMPR)=1952.512 E(VDW )=220.738 E(CDIH)=1089.436 | | E(NOE )=9428.420 E(PLAN)=246.008 | ------------------------------------------------------------------------------- NBONDS: found 19978 intra-atom interactions NBONDS: found 20008 intra-atom interactions NBONDS: found 20091 intra-atom interactions NBONDS: found 20189 intra-atom interactions NBONDS: found 20226 intra-atom interactions NBONDS: found 20330 intra-atom interactions NBONDS: found 20348 intra-atom interactions NBONDS: found 20421 intra-atom interactions NBONDS: found 20430 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26418.884 E(kin)=6333.737 temperature=3138.633 | | Etotal =20085.146 grad(E)=115.100 E(BOND)=2209.547 E(ANGL)=5303.178 | | E(DIHE)=0.000 E(IMPR)=1813.717 E(VDW )=231.059 E(CDIH)=1152.007 | | E(NOE )=9145.415 E(PLAN)=230.223 | ------------------------------------------------------------------------------- NBONDS: found 20513 intra-atom interactions NBONDS: found 20505 intra-atom interactions NBONDS: found 20537 intra-atom interactions NBONDS: found 20564 intra-atom interactions NBONDS: found 20678 intra-atom interactions NBONDS: found 20804 intra-atom interactions NBONDS: found 20993 intra-atom interactions NBONDS: found 21037 intra-atom interactions NBONDS: found 21124 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=26440.601 E(kin)=6156.307 temperature=3050.709 | | Etotal =20284.294 grad(E)=114.974 E(BOND)=2487.239 E(ANGL)=5253.129 | | E(DIHE)=0.000 E(IMPR)=1739.218 E(VDW )=234.751 E(CDIH)=1101.495 | | E(NOE )=9230.079 E(PLAN)=238.383 | ------------------------------------------------------------------------------- NBONDS: found 21113 intra-atom interactions NBONDS: found 21150 intra-atom interactions NBONDS: found 21168 intra-atom interactions NBONDS: found 21184 intra-atom interactions NBONDS: found 21104 intra-atom interactions NBONDS: found 21122 intra-atom interactions NBONDS: found 21108 intra-atom interactions NBONDS: found 21072 intra-atom interactions NBONDS: found 21024 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26420.436 E(kin)=6012.726 temperature=2979.558 | | Etotal =20407.710 grad(E)=119.518 E(BOND)=2682.441 E(ANGL)=5356.435 | | E(DIHE)=0.000 E(IMPR)=1750.335 E(VDW )=239.173 E(CDIH)=1026.174 | | E(NOE )=9067.676 E(PLAN)=285.477 | ------------------------------------------------------------------------------- NBONDS: found 21041 intra-atom interactions NBONDS: found 21133 intra-atom interactions NBONDS: found 21075 intra-atom interactions NBONDS: found 21055 intra-atom interactions NBONDS: found 20933 intra-atom interactions NBONDS: found 20951 intra-atom interactions NBONDS: found 20965 intra-atom interactions NBONDS: found 20956 intra-atom interactions NBONDS: found 20953 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=26448.624 E(kin)=6001.501 temperature=2973.996 | | Etotal =20447.123 grad(E)=118.083 E(BOND)=2508.899 E(ANGL)=5155.032 | | E(DIHE)=0.000 E(IMPR)=1833.820 E(VDW )=239.855 E(CDIH)=1081.743 | | E(NOE )=9365.980 E(PLAN)=261.793 | ------------------------------------------------------------------------------- NBONDS: found 20938 intra-atom interactions NBONDS: found 20979 intra-atom interactions NBONDS: found 21052 intra-atom interactions NBONDS: found 21138 intra-atom interactions NBONDS: found 21260 intra-atom interactions NBONDS: found 21382 intra-atom interactions NBONDS: found 21425 intra-atom interactions NBONDS: found 21526 intra-atom interactions NBONDS: found 21540 intra-atom interactions NBONDS: found 21545 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26528.649 E(kin)=6247.099 temperature=3095.700 | | Etotal =20281.551 grad(E)=118.101 E(BOND)=2377.874 E(ANGL)=5142.055 | | E(DIHE)=0.000 E(IMPR)=1663.454 E(VDW )=248.908 E(CDIH)=1193.050 | | E(NOE )=9419.619 E(PLAN)=236.590 | ------------------------------------------------------------------------------- NBONDS: found 21506 intra-atom interactions NBONDS: found 21453 intra-atom interactions NBONDS: found 21346 intra-atom interactions NBONDS: found 21253 intra-atom interactions NBONDS: found 21140 intra-atom interactions NBONDS: found 21126 intra-atom interactions NBONDS: found 21173 intra-atom interactions NBONDS: found 21180 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26726.778 E(kin)=6047.516 temperature=2996.798 | | Etotal =20679.262 grad(E)=118.357 E(BOND)=2530.096 E(ANGL)=5348.372 | | E(DIHE)=0.000 E(IMPR)=1785.639 E(VDW )=239.848 E(CDIH)=1182.632 | | E(NOE )=9325.539 E(PLAN)=267.137 | ------------------------------------------------------------------------------- NBONDS: found 21116 intra-atom interactions NBONDS: found 21122 intra-atom interactions NBONDS: found 21154 intra-atom interactions NBONDS: found 21218 intra-atom interactions NBONDS: found 21338 intra-atom interactions NBONDS: found 21382 intra-atom interactions NBONDS: found 21455 intra-atom interactions NBONDS: found 21546 intra-atom interactions NBONDS: found 21528 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26457.380 E(kin)=6109.724 temperature=3027.625 | | Etotal =20347.656 grad(E)=121.177 E(BOND)=2298.164 E(ANGL)=5385.560 | | E(DIHE)=0.000 E(IMPR)=2000.115 E(VDW )=251.317 E(CDIH)=1133.995 | | E(NOE )=9052.133 E(PLAN)=226.373 | ------------------------------------------------------------------------------- NBONDS: found 21557 intra-atom interactions NBONDS: found 21510 intra-atom interactions NBONDS: found 21483 intra-atom interactions NBONDS: found 21462 intra-atom interactions NBONDS: found 21484 intra-atom interactions NBONDS: found 21533 intra-atom interactions NBONDS: found 21581 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=26293.095 E(kin)=5915.364 temperature=2931.311 | | Etotal =20377.730 grad(E)=123.494 E(BOND)=2485.650 E(ANGL)=5316.671 | | E(DIHE)=0.000 E(IMPR)=1738.984 E(VDW )=250.161 E(CDIH)=1111.375 | | E(NOE )=9178.651 E(PLAN)=296.237 | ------------------------------------------------------------------------------- NBONDS: found 21744 intra-atom interactions NBONDS: found 21881 intra-atom interactions NBONDS: found 22032 intra-atom interactions NBONDS: found 22243 intra-atom interactions NBONDS: found 22483 intra-atom interactions NBONDS: found 22629 intra-atom interactions NBONDS: found 22867 intra-atom interactions NBONDS: found 22989 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=26416.390 E(kin)=5851.127 temperature=2899.479 | | Etotal =20565.264 grad(E)=124.959 E(BOND)=2681.734 E(ANGL)=5216.592 | | E(DIHE)=0.000 E(IMPR)=1828.682 E(VDW )=265.704 E(CDIH)=1124.612 | | E(NOE )=9157.505 E(PLAN)=290.436 | ------------------------------------------------------------------------------- NBONDS: found 23092 intra-atom interactions NBONDS: found 23173 intra-atom interactions NBONDS: found 23413 intra-atom interactions NBONDS: found 23502 intra-atom interactions NBONDS: found 23594 intra-atom interactions NBONDS: found 23736 intra-atom interactions NBONDS: found 23755 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=26646.220 E(kin)=5868.702 temperature=2908.188 | | Etotal =20777.518 grad(E)=124.612 E(BOND)=2675.654 E(ANGL)=5323.925 | | E(DIHE)=0.000 E(IMPR)=1781.156 E(VDW )=284.428 E(CDIH)=1161.026 | | E(NOE )=9272.150 E(PLAN)=279.181 | ------------------------------------------------------------------------------- NBONDS: found 23835 intra-atom interactions NBONDS: found 23890 intra-atom interactions NBONDS: found 23705 intra-atom interactions NBONDS: found 23648 intra-atom interactions NBONDS: found 23638 intra-atom interactions NBONDS: found 23479 intra-atom interactions NBONDS: found 23486 intra-atom interactions NBONDS: found 23478 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=26778.099 E(kin)=6398.691 temperature=3170.820 | | Etotal =20379.408 grad(E)=120.543 E(BOND)=2566.467 E(ANGL)=5307.365 | | E(DIHE)=0.000 E(IMPR)=1661.085 E(VDW )=277.316 E(CDIH)=1264.831 | | E(NOE )=8997.527 E(PLAN)=304.817 | ------------------------------------------------------------------------------- NBONDS: found 23542 intra-atom interactions NBONDS: found 23573 intra-atom interactions NBONDS: found 23599 intra-atom interactions NBONDS: found 23744 intra-atom interactions NBONDS: found 23690 intra-atom interactions NBONDS: found 23754 intra-atom interactions NBONDS: found 23719 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=26781.300 E(kin)=6012.778 temperature=2979.584 | | Etotal =20768.522 grad(E)=130.572 E(BOND)=2607.798 E(ANGL)=5436.049 | | E(DIHE)=0.000 E(IMPR)=1872.046 E(VDW )=289.488 E(CDIH)=1147.063 | | E(NOE )=9141.942 E(PLAN)=274.136 | ------------------------------------------------------------------------------- NBONDS: found 23829 intra-atom interactions NBONDS: found 23839 intra-atom interactions NBONDS: found 23740 intra-atom interactions NBONDS: found 23662 intra-atom interactions NBONDS: found 23711 intra-atom interactions NBONDS: found 23609 intra-atom interactions NBONDS: found 23694 intra-atom interactions NBONDS: found 23668 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26507.723 E(kin)=5873.287 temperature=2910.461 | | Etotal =20634.435 grad(E)=127.063 E(BOND)=2729.304 E(ANGL)=5387.671 | | E(DIHE)=0.000 E(IMPR)=1989.545 E(VDW )=289.825 E(CDIH)=1213.758 | | E(NOE )=8816.485 E(PLAN)=207.848 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 23677 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41667.503 E(kin)=5873.287 temperature=2910.461 | | Etotal =35794.215 grad(E)=314.279 E(BOND)=6823.259 E(ANGL)=13469.178 | | E(DIHE)=0.000 E(IMPR)=4973.862 E(VDW )=289.825 E(CDIH)=1213.758 | | E(NOE )=8816.485 E(PLAN)=207.848 | ------------------------------------------------------------------------------- NBONDS: found 23734 intra-atom interactions NBONDS: found 23837 intra-atom interactions NBONDS: found 23985 intra-atom interactions NBONDS: found 24130 intra-atom interactions NBONDS: found 24193 intra-atom interactions NBONDS: found 24312 intra-atom interactions NBONDS: found 24265 intra-atom interactions NBONDS: found 24262 intra-atom interactions NBONDS: found 24209 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33982.350 E(kin)=6851.386 temperature=3395.150 | | Etotal =27130.963 grad(E)=212.917 E(BOND)=2783.551 E(ANGL)=7173.395 | | E(DIHE)=0.000 E(IMPR)=2621.421 E(VDW )=293.746 E(CDIH)=1247.476 | | E(NOE )=12730.837 E(PLAN)=280.538 | ------------------------------------------------------------------------------- NBONDS: found 24152 intra-atom interactions NBONDS: found 24075 intra-atom interactions NBONDS: found 23942 intra-atom interactions NBONDS: found 23876 intra-atom interactions NBONDS: found 23764 intra-atom interactions NBONDS: found 23728 intra-atom interactions NBONDS: found 23651 intra-atom interactions NBONDS: found 23663 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32418.220 E(kin)=6209.978 temperature=3077.305 | | Etotal =26208.242 grad(E)=192.402 E(BOND)=2778.064 E(ANGL)=6537.239 | | E(DIHE)=0.000 E(IMPR)=1748.914 E(VDW )=278.506 E(CDIH)=1401.049 | | E(NOE )=13164.227 E(PLAN)=300.243 | ------------------------------------------------------------------------------- NBONDS: found 23675 intra-atom interactions NBONDS: found 23650 intra-atom interactions NBONDS: found 23744 intra-atom interactions NBONDS: found 23885 intra-atom interactions NBONDS: found 23921 intra-atom interactions NBONDS: found 23967 intra-atom interactions NBONDS: found 24119 intra-atom interactions NBONDS: found 24309 intra-atom interactions NBONDS: found 24468 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31654.281 E(kin)=6418.477 temperature=3180.625 | | Etotal =25235.804 grad(E)=197.996 E(BOND)=2419.581 E(ANGL)=6356.845 | | E(DIHE)=0.000 E(IMPR)=1622.372 E(VDW )=297.576 E(CDIH)=1567.868 | | E(NOE )=12647.095 E(PLAN)=324.466 | ------------------------------------------------------------------------------- NBONDS: found 24620 intra-atom interactions NBONDS: found 24689 intra-atom interactions NBONDS: found 24739 intra-atom interactions NBONDS: found 24809 intra-atom interactions NBONDS: found 24944 intra-atom interactions NBONDS: found 25016 intra-atom interactions NBONDS: found 25039 intra-atom interactions NBONDS: found 25099 intra-atom interactions NBONDS: found 25180 intra-atom interactions NBONDS: found 25275 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30865.355 E(kin)=6058.451 temperature=3002.217 | | Etotal =24806.903 grad(E)=192.749 E(BOND)=2576.267 E(ANGL)=6571.736 | | E(DIHE)=0.000 E(IMPR)=1556.717 E(VDW )=317.356 E(CDIH)=1661.393 | | E(NOE )=11759.563 E(PLAN)=363.872 | ------------------------------------------------------------------------------- NBONDS: found 25330 intra-atom interactions NBONDS: found 25451 intra-atom interactions NBONDS: found 25624 intra-atom interactions NBONDS: found 25707 intra-atom interactions NBONDS: found 25695 intra-atom interactions NBONDS: found 25845 intra-atom interactions NBONDS: found 25864 intra-atom interactions NBONDS: found 25884 intra-atom interactions NBONDS: found 25990 intra-atom interactions NBONDS: found 26126 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30269.545 E(kin)=6178.440 temperature=3061.677 | | Etotal =24091.105 grad(E)=183.665 E(BOND)=2363.391 E(ANGL)=6175.023 | | E(DIHE)=0.000 E(IMPR)=1323.781 E(VDW )=322.746 E(CDIH)=1557.019 | | E(NOE )=11915.785 E(PLAN)=433.361 | ------------------------------------------------------------------------------- NBONDS: found 26144 intra-atom interactions NBONDS: found 26141 intra-atom interactions NBONDS: found 26202 intra-atom interactions NBONDS: found 26170 intra-atom interactions NBONDS: found 26114 intra-atom interactions NBONDS: found 26058 intra-atom interactions NBONDS: found 26033 intra-atom interactions NBONDS: found 26080 intra-atom interactions NBONDS: found 26063 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30004.714 E(kin)=6249.171 temperature=3096.726 | | Etotal =23755.543 grad(E)=186.190 E(BOND)=2247.281 E(ANGL)=6211.331 | | E(DIHE)=0.000 E(IMPR)=1487.181 E(VDW )=323.144 E(CDIH)=1486.541 | | E(NOE )=11485.576 E(PLAN)=514.489 | ------------------------------------------------------------------------------- NBONDS: found 26006 intra-atom interactions NBONDS: found 25952 intra-atom interactions NBONDS: found 25974 intra-atom interactions NBONDS: found 25923 intra-atom interactions NBONDS: found 25969 intra-atom interactions NBONDS: found 25957 intra-atom interactions NBONDS: found 25960 intra-atom interactions NBONDS: found 25916 intra-atom interactions NBONDS: found 25842 intra-atom interactions NBONDS: found 25775 intra-atom interactions NBONDS: found 25645 intra-atom interactions NBONDS: found 25492 intra-atom interactions NBONDS: found 25346 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29609.975 E(kin)=6093.049 temperature=3019.362 | | Etotal =23516.926 grad(E)=182.567 E(BOND)=2222.435 E(ANGL)=6258.980 | | E(DIHE)=0.000 E(IMPR)=1796.412 E(VDW )=302.537 E(CDIH)=1216.985 | | E(NOE )=11289.718 E(PLAN)=429.859 | ------------------------------------------------------------------------------- NBONDS: found 25234 intra-atom interactions NBONDS: found 25138 intra-atom interactions NBONDS: found 25048 intra-atom interactions NBONDS: found 24866 intra-atom interactions NBONDS: found 24840 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:20:40 created by user: COOR>ATOM 1 P GUA 1 12.840 6.331 7.819 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.359 4.852 8.946 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 = 2.8298 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7387 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0967 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8835 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8715 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2091 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0572 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2461 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3085 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4155 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9302 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5649 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6442 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8963 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3207 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0434 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6774 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8465 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4666 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9465 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5105 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 15626 intra-atom interactions NBONDS: found 15698 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15851 intra-atom interactions NBONDS: found 15980 intra-atom interactions NBONDS: found 16055 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =109732.217 grad(E)=263.158 E(BOND)=12077.805 E(VDW )=13373.896 | | E(CDIH)=4021.723 E(NOE )=79596.056 E(PLAN)=662.738 | ------------------------------------------------------------------------------- NBONDS: found 16161 intra-atom interactions NBONDS: found 16194 intra-atom interactions NBONDS: found 16118 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =61530.520 grad(E)=207.490 E(BOND)=5859.017 E(VDW )=9455.894 | | E(CDIH)=2832.626 E(NOE )=42999.373 E(PLAN)=383.611 | ------------------------------------------------------------------------------- NBONDS: found 16061 intra-atom interactions NBONDS: found 15995 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =42622.684 grad(E)=125.136 E(BOND)=2113.712 E(VDW )=6955.187 | | E(CDIH)=2437.955 E(NOE )=30866.581 E(PLAN)=249.248 | ------------------------------------------------------------------------------- NBONDS: found 15915 intra-atom interactions NBONDS: found 15751 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32573.900 grad(E)=95.097 E(BOND)=1540.142 E(VDW )=4368.830 | | E(CDIH)=2065.477 E(NOE )=24315.474 E(PLAN)=283.977 | ------------------------------------------------------------------------------- NBONDS: found 15561 intra-atom interactions NBONDS: found 15369 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26566.205 grad(E)=73.169 E(BOND)=1154.916 E(VDW )=3160.008 | | E(CDIH)=1706.990 E(NOE )=20307.046 E(PLAN)=237.245 | ------------------------------------------------------------------------------- NBONDS: found 15201 intra-atom interactions NBONDS: found 15072 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22763.201 grad(E)=67.209 E(BOND)=869.617 E(VDW )=2645.264 | | E(CDIH)=1471.431 E(NOE )=17566.183 E(PLAN)=210.706 | ------------------------------------------------------------------------------- NBONDS: found 14952 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20075.629 grad(E)=67.322 E(BOND)=892.152 E(VDW )=2044.255 | | E(CDIH)=1583.850 E(NOE )=15326.860 E(PLAN)=228.512 | ------------------------------------------------------------------------------- NBONDS: found 14754 intra-atom interactions NBONDS: found 14677 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =18088.228 grad(E)=63.191 E(BOND)=726.658 E(VDW )=1749.384 | | E(CDIH)=1409.989 E(NOE )=13958.788 E(PLAN)=243.409 | ------------------------------------------------------------------------------- NBONDS: found 14580 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =16112.718 grad(E)=44.035 E(BOND)=512.191 E(VDW )=1445.372 | | E(CDIH)=1134.051 E(NOE )=12783.741 E(PLAN)=237.363 | ------------------------------------------------------------------------------- NBONDS: found 14363 intra-atom interactions NBONDS: found 14497 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15271.073 grad(E)=48.557 E(BOND)=511.027 E(VDW )=1297.735 | | E(CDIH)=1307.808 E(NOE )=11937.193 E(PLAN)=217.309 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15142.396 grad(E)=45.298 E(BOND)=467.902 E(VDW )=1312.379 | | E(CDIH)=1137.246 E(NOE )=12005.403 E(PLAN)=219.468 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15055.525 grad(E)=37.339 E(BOND)=467.789 E(VDW )=1312.493 | | E(CDIH)=1049.864 E(NOE )=12005.897 E(PLAN)=219.483 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15055.515 grad(E)=37.339 E(BOND)=467.790 E(VDW )=1312.492 | | E(CDIH)=1049.859 E(NOE )=12005.891 E(PLAN)=219.483 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15143.160 grad(E)=45.316 E(BOND)=467.790 E(VDW )=1312.491 | | E(CDIH)=1137.505 E(NOE )=12005.891 E(PLAN)=219.483 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =15143.160 grad(E)=45.316 E(BOND)=467.790 E(VDW )=1312.491 | | E(CDIH)=1137.505 E(NOE )=12005.891 E(PLAN)=219.483 | ------------------------------------------------------------------------------- %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 14478 intra-atom interactions NBONDS: found 14406 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =106296.320 grad(E)=334.486 E(BOND)=13638.350 E(ANGL)=70394.544 | | E(VDW )=2906.431 E(CDIH)=2473.389 E(NOE )=16513.498 E(PLAN)=370.108 | ------------------------------------------------------------------------------- NBONDS: found 14399 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =73955.492 grad(E)=165.707 E(BOND)=4797.740 E(ANGL)=43083.102 | | E(VDW )=3355.547 E(CDIH)=2913.925 E(NOE )=19460.279 E(PLAN)=344.901 | ------------------------------------------------------------------------------- NBONDS: found 14296 intra-atom interactions NBONDS: found 14206 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =62440.411 grad(E)=155.935 E(BOND)=3297.119 E(ANGL)=31624.272 | | E(VDW )=3092.454 E(CDIH)=3154.771 E(NOE )=20967.058 E(PLAN)=304.736 | ------------------------------------------------------------------------------- NBONDS: found 14058 intra-atom interactions NBONDS: found 13957 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53261.045 grad(E)=156.226 E(BOND)=3225.218 E(ANGL)=23596.517 | | E(VDW )=2516.545 E(CDIH)=3349.480 E(NOE )=20303.899 E(PLAN)=269.387 | ------------------------------------------------------------------------------- NBONDS: found 13810 intra-atom interactions NBONDS: found 13763 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46148.063 grad(E)=123.975 E(BOND)=2377.309 E(ANGL)=17719.665 | | E(VDW )=2330.370 E(CDIH)=3425.200 E(NOE )=20055.387 E(PLAN)=240.132 | ------------------------------------------------------------------------------- NBONDS: found 13630 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41184.739 grad(E)=90.250 E(BOND)=2094.935 E(ANGL)=14729.578 | | E(VDW )=2093.450 E(CDIH)=3534.668 E(NOE )=18523.422 E(PLAN)=208.686 | ------------------------------------------------------------------------------- NBONDS: found 13532 intra-atom interactions NBONDS: found 13372 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37848.297 grad(E)=67.363 E(BOND)=1717.374 E(ANGL)=13064.039 | | E(VDW )=1850.967 E(CDIH)=3566.247 E(NOE )=17463.421 E(PLAN)=186.250 | ------------------------------------------------------------------------------- NBONDS: found 13214 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =34674.356 grad(E)=65.184 E(BOND)=1547.789 E(ANGL)=11094.368 | | E(VDW )=1689.597 E(CDIH)=3466.332 E(NOE )=16717.374 E(PLAN)=158.896 | ------------------------------------------------------------------------------- NBONDS: found 13009 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =31850.615 grad(E)=82.753 E(BOND)=1387.407 E(ANGL)=10030.101 | | E(VDW )=1394.043 E(CDIH)=3355.789 E(NOE )=15532.168 E(PLAN)=151.107 | ------------------------------------------------------------------------------- NBONDS: found 12838 intra-atom interactions NBONDS: found 12712 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =29702.971 grad(E)=54.100 E(BOND)=1230.813 E(ANGL)=9014.972 | | E(VDW )=1259.759 E(CDIH)=3352.545 E(NOE )=14670.398 E(PLAN)=174.483 | ------------------------------------------------------------------------------- NBONDS: found 12611 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =27931.728 grad(E)=48.735 E(BOND)=1142.951 E(ANGL)=8286.009 | | E(VDW )=1185.667 E(CDIH)=3346.070 E(NOE )=13788.756 E(PLAN)=182.275 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =26660.485 grad(E)=48.900 E(BOND)=948.379 E(ANGL)=7874.365 | | E(VDW )=1162.326 E(CDIH)=3272.059 E(NOE )=13207.013 E(PLAN)=196.344 | ------------------------------------------------------------------------------- NBONDS: found 12487 intra-atom interactions NBONDS: found 12406 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =25677.711 grad(E)=36.975 E(BOND)=868.987 E(ANGL)=7643.152 | | E(VDW )=1066.564 E(CDIH)=3205.006 E(NOE )=12690.381 E(PLAN)=203.621 | ------------------------------------------------------------------------------- NBONDS: found 12264 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =24737.954 grad(E)=40.907 E(BOND)=832.968 E(ANGL)=7495.660 | | E(VDW )=977.828 E(CDIH)=3147.286 E(NOE )=12080.167 E(PLAN)=204.045 | ------------------------------------------------------------------------------- NBONDS: found 12107 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =23656.639 grad(E)=49.178 E(BOND)=834.423 E(ANGL)=7266.945 | | E(VDW )=988.576 E(CDIH)=3018.125 E(NOE )=11333.133 E(PLAN)=215.437 | ------------------------------------------------------------------------------- NBONDS: found 11992 intra-atom interactions NBONDS: found 11900 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =22637.787 grad(E)=43.071 E(BOND)=776.885 E(ANGL)=7134.155 | | E(VDW )=948.357 E(CDIH)=2963.845 E(NOE )=10567.854 E(PLAN)=246.690 | ------------------------------------------------------------------------------- NBONDS: found 11821 intra-atom interactions NBONDS: found 11774 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =22041.098 grad(E)=27.835 E(BOND)=733.301 E(ANGL)=6945.371 | | E(VDW )=890.481 E(CDIH)=2914.963 E(NOE )=10297.117 E(PLAN)=259.864 | ------------------------------------------------------------------------------- NBONDS: found 11693 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =21540.403 grad(E)=30.764 E(BOND)=702.322 E(ANGL)=6974.706 | | E(VDW )=812.233 E(CDIH)=2837.041 E(NOE )=9950.977 E(PLAN)=263.124 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =21106.967 grad(E)=27.469 E(BOND)=711.541 E(ANGL)=6971.312 | | E(VDW )=748.419 E(CDIH)=2775.359 E(NOE )=9645.929 E(PLAN)=254.406 | ------------------------------------------------------------------------------- NBONDS: found 11575 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =20549.177 grad(E)=32.081 E(BOND)=688.616 E(ANGL)=6822.495 | | E(VDW )=710.324 E(CDIH)=2691.390 E(NOE )=9401.174 E(PLAN)=235.178 | ------------------------------------------------------------------------------- NBONDS: found 11455 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =20056.805 grad(E)=28.991 E(BOND)=680.574 E(ANGL)=6629.753 | | E(VDW )=664.610 E(CDIH)=2607.177 E(NOE )=9268.672 E(PLAN)=206.019 | ------------------------------------------------------------------------------- NBONDS: found 11376 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =19576.104 grad(E)=29.907 E(BOND)=670.344 E(ANGL)=6502.207 | | E(VDW )=588.732 E(CDIH)=2494.323 E(NOE )=9137.117 E(PLAN)=183.381 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =19149.348 grad(E)=27.406 E(BOND)=687.146 E(ANGL)=6447.177 | | E(VDW )=530.687 E(CDIH)=2363.871 E(NOE )=8940.321 E(PLAN)=180.146 | ------------------------------------------------------------------------------- NBONDS: found 11283 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =18741.412 grad(E)=21.111 E(BOND)=675.956 E(ANGL)=6403.192 | | E(VDW )=456.295 E(CDIH)=2298.384 E(NOE )=8728.400 E(PLAN)=179.185 | ------------------------------------------------------------------------------- NBONDS: found 11211 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =18132.892 grad(E)=30.964 E(BOND)=717.933 E(ANGL)=6260.104 | | E(VDW )=392.525 E(CDIH)=2285.392 E(NOE )=8315.714 E(PLAN)=161.225 | ------------------------------------------------------------------------------- NBONDS: found 11100 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =17631.938 grad(E)=28.930 E(BOND)=655.549 E(ANGL)=6109.616 | | E(VDW )=378.186 E(CDIH)=2296.963 E(NOE )=8047.496 E(PLAN)=144.128 | ------------------------------------------------------------------------------- NBONDS: found 11015 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =17152.616 grad(E)=30.552 E(BOND)=609.323 E(ANGL)=5847.471 | | E(VDW )=401.642 E(CDIH)=2299.899 E(NOE )=7865.820 E(PLAN)=128.461 | ------------------------------------------------------------------------------- NBONDS: found 10963 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =16681.439 grad(E)=26.098 E(BOND)=587.310 E(ANGL)=5583.857 | | E(VDW )=377.899 E(CDIH)=2340.737 E(NOE )=7678.268 E(PLAN)=113.369 | ------------------------------------------------------------------------------- NBONDS: found 10938 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =16227.678 grad(E)=26.951 E(BOND)=582.377 E(ANGL)=5541.221 | | E(VDW )=333.275 E(CDIH)=2351.830 E(NOE )=7318.724 E(PLAN)=100.251 | ------------------------------------------------------------------------------- NBONDS: found 10915 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =15947.024 grad(E)=19.905 E(BOND)=559.542 E(ANGL)=5477.798 | | E(VDW )=324.918 E(CDIH)=2367.859 E(NOE )=7122.665 E(PLAN)=94.241 | ------------------------------------------------------------------------------- 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= 0.153356756E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.13896 -0.01799 -0.34121 ang. mom. [amu A/ps] : -82304.52861 288021.41717 -1676.55375 kin. ener. [Kcal/mol] : 11.00760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10873 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22553.641 E(kin)=6104.237 temperature=3024.906 | | Etotal =16449.405 grad(E)=65.774 E(BOND)=55.954 E(ANGL)=547.780 | | E(DIHE)=0.000 E(IMPR)=5935.987 E(VDW )=324.918 E(CDIH)=2367.859 | | E(NOE )=7122.665 E(PLAN)=94.241 | ------------------------------------------------------------------------------- NBONDS: found 10843 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10847 intra-atom interactions NBONDS: found 10842 intra-atom interactions NBONDS: found 10823 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10688 intra-atom interactions NBONDS: found 10669 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10568 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19202.335 E(kin)=6983.910 temperature=3460.821 | | Etotal =12218.425 grad(E)=69.002 E(BOND)=2189.022 E(ANGL)=3621.301 | | E(DIHE)=0.000 E(IMPR)=2473.405 E(VDW )=203.775 E(CDIH)=672.276 | | E(NOE )=2971.203 E(PLAN)=87.444 | ------------------------------------------------------------------------------- NBONDS: found 10530 intra-atom interactions NBONDS: found 10492 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10483 intra-atom interactions NBONDS: found 10495 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10259 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15860.669 E(kin)=6844.108 temperature=3391.543 | | Etotal =9016.561 grad(E)=61.098 E(BOND)=2005.141 E(ANGL)=2627.006 | | E(DIHE)=0.000 E(IMPR)=1910.579 E(VDW )=90.654 E(CDIH)=517.261 | | E(NOE )=1827.682 E(PLAN)=38.238 | ------------------------------------------------------------------------------- NBONDS: found 10147 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 9945 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9793 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14161.457 E(kin)=6650.407 temperature=3295.556 | | Etotal =7511.050 grad(E)=58.224 E(BOND)=1622.895 E(ANGL)=2518.713 | | E(DIHE)=0.000 E(IMPR)=1597.375 E(VDW )=61.365 E(CDIH)=403.457 | | E(NOE )=1205.507 E(PLAN)=101.739 | ------------------------------------------------------------------------------- NBONDS: found 9734 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9589 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13300.469 E(kin)=6147.406 temperature=3046.298 | | Etotal =7153.063 grad(E)=59.958 E(BOND)=1794.086 E(ANGL)=2372.095 | | E(DIHE)=0.000 E(IMPR)=1225.698 E(VDW )=68.582 E(CDIH)=282.564 | | E(NOE )=1301.348 E(PLAN)=108.688 | ------------------------------------------------------------------------------- NBONDS: found 9596 intra-atom interactions NBONDS: found 9648 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9751 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12913.011 E(kin)=5832.952 temperature=2890.473 | | Etotal =7080.059 grad(E)=62.601 E(BOND)=1701.649 E(ANGL)=2635.585 | | E(DIHE)=0.000 E(IMPR)=1188.284 E(VDW )=42.138 E(CDIH)=238.095 | | E(NOE )=1214.022 E(PLAN)=60.286 | ------------------------------------------------------------------------------- NBONDS: found 9713 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9686 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9679 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12646.879 E(kin)=6165.265 temperature=3055.148 | | Etotal =6481.614 grad(E)=59.342 E(BOND)=1672.966 E(ANGL)=2376.175 | | E(DIHE)=0.000 E(IMPR)=1258.072 E(VDW )=26.221 E(CDIH)=148.243 | | E(NOE )=960.668 E(PLAN)=39.270 | ------------------------------------------------------------------------------- NBONDS: found 9718 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9597 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12282.499 E(kin)=6158.421 temperature=3051.756 | | Etotal =6124.078 grad(E)=59.953 E(BOND)=1489.647 E(ANGL)=2458.045 | | E(DIHE)=0.000 E(IMPR)=888.196 E(VDW )=65.723 E(CDIH)=204.787 | | E(NOE )=1000.515 E(PLAN)=17.164 | ------------------------------------------------------------------------------- NBONDS: found 9621 intra-atom interactions NBONDS: found 9651 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9674 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9627 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17217.243 E(kin)=6063.813 temperature=3004.874 | | Etotal =11153.430 grad(E)=111.288 E(BOND)=3170.927 E(ANGL)=4979.677 | | E(DIHE)=0.000 E(IMPR)=1749.573 E(VDW )=34.962 E(CDIH)=204.536 | | E(NOE )=948.585 E(PLAN)=65.170 | ------------------------------------------------------------------------------- NBONDS: found 9598 intra-atom interactions NBONDS: found 9565 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9607 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9606 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13661.678 E(kin)=6283.007 temperature=3113.494 | | Etotal =7378.672 grad(E)=87.824 E(BOND)=1857.750 E(ANGL)=2725.875 | | E(DIHE)=0.000 E(IMPR)=1578.684 E(VDW )=40.951 E(CDIH)=289.572 | | E(NOE )=864.780 E(PLAN)=21.061 | ------------------------------------------------------------------------------- NBONDS: found 9520 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9411 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9405 intra-atom interactions NBONDS: found 9400 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12970.532 E(kin)=6078.667 temperature=3012.235 | | Etotal =6891.865 grad(E)=85.389 E(BOND)=1794.641 E(ANGL)=2473.880 | | E(DIHE)=0.000 E(IMPR)=1503.510 E(VDW )=30.834 E(CDIH)=250.402 | | E(NOE )=804.106 E(PLAN)=34.493 | ------------------------------------------------------------------------------- NBONDS: found 9356 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9504 intra-atom interactions NBONDS: found 9446 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13006.182 E(kin)=6232.385 temperature=3088.409 | | Etotal =6773.797 grad(E)=81.344 E(BOND)=1674.201 E(ANGL)=2588.736 | | E(DIHE)=0.000 E(IMPR)=1266.626 E(VDW )=30.274 E(CDIH)=259.638 | | E(NOE )=915.614 E(PLAN)=38.709 | ------------------------------------------------------------------------------- NBONDS: found 9407 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9502 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12949.474 E(kin)=6190.243 temperature=3067.526 | | Etotal =6759.230 grad(E)=84.893 E(BOND)=1756.754 E(ANGL)=2573.705 | | E(DIHE)=0.000 E(IMPR)=1267.893 E(VDW )=49.733 E(CDIH)=184.186 | | E(NOE )=908.130 E(PLAN)=18.829 | ------------------------------------------------------------------------------- NBONDS: found 9520 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9604 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9567 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12993.145 E(kin)=6089.351 temperature=3017.529 | | Etotal =6903.795 grad(E)=84.196 E(BOND)=1808.586 E(ANGL)=2669.408 | | E(DIHE)=0.000 E(IMPR)=1259.707 E(VDW )=71.254 E(CDIH)=206.981 | | E(NOE )=841.095 E(PLAN)=46.763 | ------------------------------------------------------------------------------- NBONDS: found 9535 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9536 intra-atom interactions NBONDS: found 9507 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9518 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12653.968 E(kin)=5812.009 temperature=2880.095 | | Etotal =6841.958 grad(E)=83.584 E(BOND)=1930.883 E(ANGL)=2677.157 | | E(DIHE)=0.000 E(IMPR)=1176.273 E(VDW )=49.135 E(CDIH)=186.915 | | E(NOE )=790.872 E(PLAN)=30.723 | ------------------------------------------------------------------------------- NBONDS: found 9517 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9711 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12777.994 E(kin)=6010.940 temperature=2978.673 | | Etotal =6767.054 grad(E)=87.287 E(BOND)=1727.428 E(ANGL)=2568.400 | | E(DIHE)=0.000 E(IMPR)=1193.937 E(VDW )=77.909 E(CDIH)=190.697 | | E(NOE )=915.727 E(PLAN)=92.955 | ------------------------------------------------------------------------------- NBONDS: found 9693 intra-atom interactions NBONDS: found 9755 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9655 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9640 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14072.577 E(kin)=6082.218 temperature=3013.994 | | Etotal =7990.359 grad(E)=96.024 E(BOND)=1795.490 E(ANGL)=2600.718 | | E(DIHE)=0.000 E(IMPR)=2427.735 E(VDW )=234.182 E(CDIH)=169.713 | | E(NOE )=712.825 E(PLAN)=49.697 | ------------------------------------------------------------------------------- NBONDS: found 9662 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9632 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12843.157 E(kin)=6402.478 temperature=3172.697 | | Etotal =6440.679 grad(E)=93.599 E(BOND)=1924.823 E(ANGL)=2399.154 | | E(DIHE)=0.000 E(IMPR)=705.689 E(VDW )=248.852 E(CDIH)=150.760 | | E(NOE )=942.233 E(PLAN)=69.169 | ------------------------------------------------------------------------------- NBONDS: found 9612 intra-atom interactions NBONDS: found 9674 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9727 intra-atom interactions NBONDS: found 9730 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9636 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12419.988 E(kin)=6186.841 temperature=3065.839 | | Etotal =6233.148 grad(E)=91.657 E(BOND)=1891.272 E(ANGL)=2372.540 | | E(DIHE)=0.000 E(IMPR)=677.779 E(VDW )=267.263 E(CDIH)=108.272 | | E(NOE )=883.368 E(PLAN)=32.654 | ------------------------------------------------------------------------------- NBONDS: found 9620 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9757 intra-atom interactions NBONDS: found 9775 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9787 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9737 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12041.426 E(kin)=6162.028 temperature=3053.544 | | Etotal =5879.398 grad(E)=88.724 E(BOND)=1770.507 E(ANGL)=2305.094 | | E(DIHE)=0.000 E(IMPR)=646.540 E(VDW )=267.598 E(CDIH)=112.190 | | E(NOE )=754.488 E(PLAN)=22.981 | ------------------------------------------------------------------------------- NBONDS: found 9714 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9673 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9692 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11958.640 E(kin)=6029.110 temperature=2987.677 | | Etotal =5929.530 grad(E)=93.565 E(BOND)=1888.142 E(ANGL)=2209.052 | | E(DIHE)=0.000 E(IMPR)=648.680 E(VDW )=266.822 E(CDIH)=64.014 | | E(NOE )=819.411 E(PLAN)=33.409 | ------------------------------------------------------------------------------- NBONDS: found 9739 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9784 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9841 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9894 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9937 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12015.509 E(kin)=5980.473 temperature=2963.576 | | Etotal =6035.036 grad(E)=92.809 E(BOND)=1901.290 E(ANGL)=2309.055 | | E(DIHE)=0.000 E(IMPR)=640.553 E(VDW )=279.753 E(CDIH)=127.658 | | E(NOE )=740.028 E(PLAN)=36.699 | ------------------------------------------------------------------------------- NBONDS: found 9953 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9953 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9982 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11928.713 E(kin)=6144.074 temperature=3044.647 | | Etotal =5784.639 grad(E)=91.052 E(BOND)=1707.295 E(ANGL)=2445.620 | | E(DIHE)=0.000 E(IMPR)=551.185 E(VDW )=289.625 E(CDIH)=88.351 | | E(NOE )=673.947 E(PLAN)=28.616 | ------------------------------------------------------------------------------- NBONDS: found 10000 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10083 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11770.301 E(kin)=6014.400 temperature=2980.388 | | Etotal =5755.901 grad(E)=92.957 E(BOND)=1932.376 E(ANGL)=2078.577 | | E(DIHE)=0.000 E(IMPR)=633.042 E(VDW )=298.045 E(CDIH)=133.374 | | E(NOE )=648.258 E(PLAN)=32.229 | ------------------------------------------------------------------------------- NBONDS: found 10087 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10178 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8914 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16096.565 E(kin)=6069.326 temperature=3007.606 | | Etotal =10027.239 grad(E)=174.202 E(BOND)=3314.939 E(ANGL)=4518.721 | | E(DIHE)=0.000 E(IMPR)=1261.135 E(VDW )=39.827 E(CDIH)=136.696 | | E(NOE )=728.873 E(PLAN)=27.048 | ------------------------------------------------------------------------------- NBONDS: found 8967 intra-atom interactions NBONDS: found 9000 intra-atom interactions NBONDS: found 8944 intra-atom interactions NBONDS: found 8947 intra-atom interactions NBONDS: found 8950 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9041 intra-atom interactions NBONDS: found 9026 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12488.036 E(kin)=6265.341 temperature=3104.739 | | Etotal =6222.695 grad(E)=131.142 E(BOND)=1937.209 E(ANGL)=2577.869 | | E(DIHE)=0.000 E(IMPR)=730.202 E(VDW )=41.523 E(CDIH)=118.102 | | E(NOE )=779.890 E(PLAN)=37.900 | ------------------------------------------------------------------------------- NBONDS: found 9015 intra-atom interactions NBONDS: found 9029 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9108 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9183 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12122.896 E(kin)=6204.432 temperature=3074.557 | | Etotal =5918.464 grad(E)=133.332 E(BOND)=2085.538 E(ANGL)=2409.076 | | E(DIHE)=0.000 E(IMPR)=667.271 E(VDW )=42.392 E(CDIH)=68.331 | | E(NOE )=608.416 E(PLAN)=37.440 | ------------------------------------------------------------------------------- NBONDS: found 9205 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9392 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9343 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11819.442 E(kin)=5803.377 temperature=2875.817 | | Etotal =6016.065 grad(E)=130.949 E(BOND)=1948.725 E(ANGL)=2403.557 | | E(DIHE)=0.000 E(IMPR)=831.301 E(VDW )=45.222 E(CDIH)=71.501 | | E(NOE )=699.758 E(PLAN)=16.001 | ------------------------------------------------------------------------------- NBONDS: found 9379 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9465 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9506 intra-atom interactions NBONDS: found 9558 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11711.773 E(kin)=5904.435 temperature=2925.896 | | Etotal =5807.338 grad(E)=130.795 E(BOND)=1989.049 E(ANGL)=2516.014 | | E(DIHE)=0.000 E(IMPR)=650.144 E(VDW )=49.186 E(CDIH)=41.712 | | E(NOE )=524.631 E(PLAN)=36.603 | ------------------------------------------------------------------------------- NBONDS: found 9572 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9709 intra-atom interactions NBONDS: found 9715 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11706.679 E(kin)=6024.353 temperature=2985.320 | | Etotal =5682.326 grad(E)=129.763 E(BOND)=2075.138 E(ANGL)=2333.626 | | E(DIHE)=0.000 E(IMPR)=619.367 E(VDW )=54.613 E(CDIH)=69.005 | | E(NOE )=496.260 E(PLAN)=34.318 | ------------------------------------------------------------------------------- NBONDS: found 9698 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9831 intra-atom interactions NBONDS: found 9885 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11849.790 E(kin)=5964.521 temperature=2955.671 | | Etotal =5885.269 grad(E)=127.930 E(BOND)=2019.295 E(ANGL)=2368.676 | | E(DIHE)=0.000 E(IMPR)=667.692 E(VDW )=58.250 E(CDIH)=57.405 | | E(NOE )=676.554 E(PLAN)=37.396 | ------------------------------------------------------------------------------- NBONDS: found 9890 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9682 intra-atom interactions NBONDS: found 9717 intra-atom interactions NBONDS: found 9684 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12020.758 E(kin)=6020.749 temperature=2983.534 | | Etotal =6000.009 grad(E)=130.957 E(BOND)=2192.179 E(ANGL)=2291.260 | | E(DIHE)=0.000 E(IMPR)=675.432 E(VDW )=55.060 E(CDIH)=42.457 | | E(NOE )=695.277 E(PLAN)=48.344 | ------------------------------------------------------------------------------- NBONDS: found 9641 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9795 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9690 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=11809.001 E(kin)=6097.280 temperature=3021.458 | | Etotal =5711.720 grad(E)=134.050 E(BOND)=1962.728 E(ANGL)=2269.116 | | E(DIHE)=0.000 E(IMPR)=735.764 E(VDW )=53.481 E(CDIH)=64.755 | | E(NOE )=589.298 E(PLAN)=36.580 | ------------------------------------------------------------------------------- NBONDS: found 9712 intra-atom interactions NBONDS: found 9804 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9697 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9744 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=11802.412 E(kin)=6034.132 temperature=2990.166 | | Etotal =5768.279 grad(E)=133.696 E(BOND)=1966.957 E(ANGL)=2408.875 | | E(DIHE)=0.000 E(IMPR)=723.000 E(VDW )=53.403 E(CDIH)=38.327 | | E(NOE )=534.857 E(PLAN)=42.859 | ------------------------------------------------------------------------------- NBONDS: found 9745 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9730 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9754 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=11678.279 E(kin)=6093.137 temperature=3019.405 | | Etotal =5585.142 grad(E)=129.617 E(BOND)=1901.862 E(ANGL)=2341.516 | | E(DIHE)=0.000 E(IMPR)=704.397 E(VDW )=52.525 E(CDIH)=30.854 | | E(NOE )=527.370 E(PLAN)=26.617 | ------------------------------------------------------------------------------- NBONDS: found 9725 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9760 intra-atom interactions NBONDS: found 9742 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11704.373 E(kin)=5930.025 temperature=2938.576 | | Etotal =5774.348 grad(E)=130.847 E(BOND)=1853.675 E(ANGL)=2486.605 | | E(DIHE)=0.000 E(IMPR)=749.108 E(VDW )=52.832 E(CDIH)=55.787 | | E(NOE )=532.897 E(PLAN)=43.444 | ------------------------------------------------------------------------------- NBONDS: found 9785 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9893 intra-atom interactions NBONDS: found 9855 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=11739.647 E(kin)=5776.076 temperature=2862.288 | | Etotal =5963.571 grad(E)=133.049 E(BOND)=1962.700 E(ANGL)=2514.407 | | E(DIHE)=0.000 E(IMPR)=770.294 E(VDW )=50.685 E(CDIH)=44.658 | | E(NOE )=576.327 E(PLAN)=44.500 | ------------------------------------------------------------------------------- NBONDS: found 9860 intra-atom interactions NBONDS: found 9819 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9832 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11809.917 E(kin)=5875.018 temperature=2911.318 | | Etotal =5934.899 grad(E)=130.505 E(BOND)=1905.255 E(ANGL)=2577.171 | | E(DIHE)=0.000 E(IMPR)=625.942 E(VDW )=52.733 E(CDIH)=100.015 | | E(NOE )=644.888 E(PLAN)=28.896 | ------------------------------------------------------------------------------- NBONDS: found 9885 intra-atom interactions NBONDS: found 9938 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10024 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11803.403 E(kin)=6067.867 temperature=3006.883 | | Etotal =5735.536 grad(E)=130.304 E(BOND)=2030.733 E(ANGL)=2297.953 | | E(DIHE)=0.000 E(IMPR)=630.443 E(VDW )=60.435 E(CDIH)=50.458 | | E(NOE )=628.366 E(PLAN)=37.147 | ------------------------------------------------------------------------------- NBONDS: found 10010 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9953 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9893 intra-atom interactions NBONDS: found 9907 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11770.286 E(kin)=6262.898 temperature=3103.529 | | Etotal =5507.387 grad(E)=128.265 E(BOND)=1879.465 E(ANGL)=2226.032 | | E(DIHE)=0.000 E(IMPR)=618.302 E(VDW )=60.908 E(CDIH)=36.733 | | E(NOE )=643.841 E(PLAN)=42.106 | ------------------------------------------------------------------------------- NBONDS: found 9918 intra-atom interactions NBONDS: found 9959 intra-atom interactions NBONDS: found 9938 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 10016 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11875.283 E(kin)=5869.640 temperature=2908.653 | | Etotal =6005.643 grad(E)=129.509 E(BOND)=1969.600 E(ANGL)=2408.464 | | E(DIHE)=0.000 E(IMPR)=712.511 E(VDW )=62.473 E(CDIH)=32.254 | | E(NOE )=783.968 E(PLAN)=36.372 | ------------------------------------------------------------------------------- NBONDS: found 10046 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10171 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11822.354 E(kin)=5962.298 temperature=2954.569 | | Etotal =5860.056 grad(E)=130.721 E(BOND)=1990.115 E(ANGL)=2352.836 | | E(DIHE)=0.000 E(IMPR)=793.795 E(VDW )=63.592 E(CDIH)=33.435 | | E(NOE )=586.456 E(PLAN)=39.827 | ------------------------------------------------------------------------------- NBONDS: found 10135 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10075 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10174 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11779.522 E(kin)=6143.647 temperature=3044.435 | | Etotal =5635.875 grad(E)=130.465 E(BOND)=1787.062 E(ANGL)=2406.733 | | E(DIHE)=0.000 E(IMPR)=705.426 E(VDW )=64.122 E(CDIH)=53.694 | | E(NOE )=591.198 E(PLAN)=27.640 | ------------------------------------------------------------------------------- NBONDS: found 10244 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10336 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11878.157 E(kin)=6303.935 temperature=3123.864 | | Etotal =5574.222 grad(E)=132.725 E(BOND)=1875.200 E(ANGL)=2142.620 | | E(DIHE)=0.000 E(IMPR)=738.784 E(VDW )=63.597 E(CDIH)=50.694 | | E(NOE )=673.982 E(PLAN)=29.344 | ------------------------------------------------------------------------------- NBONDS: found 10333 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10442 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11759.712 E(kin)=6122.044 temperature=3033.730 | | Etotal =5637.668 grad(E)=131.170 E(BOND)=1975.267 E(ANGL)=2263.904 | | E(DIHE)=0.000 E(IMPR)=688.428 E(VDW )=65.747 E(CDIH)=42.847 | | E(NOE )=568.551 E(PLAN)=32.924 | ------------------------------------------------------------------------------- NBONDS: found 10461 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10435 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10347 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11744.033 E(kin)=5952.289 temperature=2949.609 | | Etotal =5791.744 grad(E)=132.769 E(BOND)=2028.586 E(ANGL)=2287.054 | | E(DIHE)=0.000 E(IMPR)=795.477 E(VDW )=61.747 E(CDIH)=33.996 | | E(NOE )=540.224 E(PLAN)=44.660 | ------------------------------------------------------------------------------- NBONDS: found 10388 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10631 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11829.630 E(kin)=6042.421 temperature=2994.273 | | Etotal =5787.210 grad(E)=129.982 E(BOND)=2077.151 E(ANGL)=2256.029 | | E(DIHE)=0.000 E(IMPR)=687.373 E(VDW )=68.009 E(CDIH)=81.913 | | E(NOE )=585.086 E(PLAN)=31.649 | ------------------------------------------------------------------------------- NBONDS: found 10643 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10846 intra-atom interactions NBONDS: found 10820 intra-atom interactions NBONDS: found 10800 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11884.172 E(kin)=6168.654 temperature=3056.827 | | Etotal =5715.518 grad(E)=130.612 E(BOND)=1990.349 E(ANGL)=2354.759 | | E(DIHE)=0.000 E(IMPR)=685.200 E(VDW )=74.823 E(CDIH)=76.574 | | E(NOE )=494.322 E(PLAN)=39.491 | ------------------------------------------------------------------------------- NBONDS: found 10832 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10844 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10906 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11859.045 E(kin)=5988.165 temperature=2967.387 | | Etotal =5870.880 grad(E)=130.415 E(BOND)=1879.559 E(ANGL)=2480.053 | | E(DIHE)=0.000 E(IMPR)=816.254 E(VDW )=75.388 E(CDIH)=46.161 | | E(NOE )=539.358 E(PLAN)=34.107 | ------------------------------------------------------------------------------- NBONDS: found 10862 intra-atom interactions NBONDS: found 10805 intra-atom interactions NBONDS: found 10840 intra-atom interactions NBONDS: found 10865 intra-atom interactions NBONDS: found 10829 intra-atom interactions NBONDS: found 10768 intra-atom interactions NBONDS: found 10698 intra-atom interactions NBONDS: found 10628 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11767.167 E(kin)=5995.063 temperature=2970.805 | | Etotal =5772.104 grad(E)=131.988 E(BOND)=2045.714 E(ANGL)=2344.631 | | E(DIHE)=0.000 E(IMPR)=687.932 E(VDW )=75.566 E(CDIH)=59.132 | | E(NOE )=517.300 E(PLAN)=41.829 | ------------------------------------------------------------------------------- NBONDS: found 10575 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10455 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10358 intra-atom interactions NBONDS: found 10293 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11899.160 E(kin)=6151.270 temperature=3048.213 | | Etotal =5747.890 grad(E)=130.321 E(BOND)=2054.324 E(ANGL)=2203.549 | | E(DIHE)=0.000 E(IMPR)=706.874 E(VDW )=71.392 E(CDIH)=56.125 | | E(NOE )=639.898 E(PLAN)=15.728 | ------------------------------------------------------------------------------- NBONDS: found 10285 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10298 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11801.641 E(kin)=6169.949 temperature=3057.469 | | Etotal =5631.692 grad(E)=131.050 E(BOND)=1931.613 E(ANGL)=2294.951 | | E(DIHE)=0.000 E(IMPR)=684.564 E(VDW )=63.817 E(CDIH)=30.127 | | E(NOE )=595.793 E(PLAN)=30.826 | ------------------------------------------------------------------------------- NBONDS: found 10271 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10112 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11919.138 E(kin)=6107.105 temperature=3026.327 | | Etotal =5812.033 grad(E)=133.174 E(BOND)=2046.820 E(ANGL)=2336.744 | | E(DIHE)=0.000 E(IMPR)=724.534 E(VDW )=57.007 E(CDIH)=23.483 | | E(NOE )=586.572 E(PLAN)=36.873 | ------------------------------------------------------------------------------- NBONDS: found 10053 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9750 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9655 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11740.096 E(kin)=6365.753 temperature=3154.498 | | Etotal =5374.343 grad(E)=126.719 E(BOND)=1827.468 E(ANGL)=2333.346 | | E(DIHE)=0.000 E(IMPR)=582.219 E(VDW )=48.592 E(CDIH)=24.252 | | E(NOE )=518.616 E(PLAN)=39.850 | ------------------------------------------------------------------------------- NBONDS: found 9552 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9437 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11970.514 E(kin)=6032.366 temperature=2989.291 | | Etotal =5938.148 grad(E)=135.359 E(BOND)=2031.116 E(ANGL)=2498.601 | | E(DIHE)=0.000 E(IMPR)=679.105 E(VDW )=46.740 E(CDIH)=31.698 | | E(NOE )=627.197 E(PLAN)=23.691 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9456 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19783.747 E(kin)=6032.366 temperature=2989.291 | | Etotal =13751.381 grad(E)=333.220 E(BOND)=5077.791 E(ANGL)=6246.503 | | E(DIHE)=0.000 E(IMPR)=1697.762 E(VDW )=46.740 E(CDIH)=31.698 | | E(NOE )=627.197 E(PLAN)=23.691 | ------------------------------------------------------------------------------- NBONDS: found 9456 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9372 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9372 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13121.425 E(kin)=6701.781 temperature=3321.014 | | Etotal =6419.644 grad(E)=234.128 E(BOND)=2308.726 E(ANGL)=2781.465 | | E(DIHE)=0.000 E(IMPR)=805.773 E(VDW )=44.352 E(CDIH)=39.744 | | E(NOE )=388.605 E(PLAN)=50.978 | ------------------------------------------------------------------------------- NBONDS: found 9391 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9359 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12317.485 E(kin)=6057.100 temperature=3001.548 | | Etotal =6260.385 grad(E)=229.662 E(BOND)=2199.316 E(ANGL)=2612.804 | | E(DIHE)=0.000 E(IMPR)=901.781 E(VDW )=42.372 E(CDIH)=54.193 | | E(NOE )=420.112 E(PLAN)=29.808 | ------------------------------------------------------------------------------- NBONDS: found 9291 intra-atom interactions NBONDS: found 9256 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9285 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12190.370 E(kin)=6202.156 temperature=3073.429 | | Etotal =5988.214 grad(E)=224.281 E(BOND)=2088.215 E(ANGL)=2646.442 | | E(DIHE)=0.000 E(IMPR)=791.547 E(VDW )=41.254 E(CDIH)=39.136 | | E(NOE )=339.994 E(PLAN)=41.626 | ------------------------------------------------------------------------------- NBONDS: found 9348 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9310 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12090.936 E(kin)=5995.123 temperature=2970.835 | | Etotal =6095.813 grad(E)=220.387 E(BOND)=2121.608 E(ANGL)=2678.721 | | E(DIHE)=0.000 E(IMPR)=803.997 E(VDW )=40.768 E(CDIH)=15.098 | | E(NOE )=411.114 E(PLAN)=24.506 | ------------------------------------------------------------------------------- NBONDS: found 9358 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9418 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12025.374 E(kin)=6074.702 temperature=3010.270 | | Etotal =5950.673 grad(E)=218.104 E(BOND)=2154.418 E(ANGL)=2479.152 | | E(DIHE)=0.000 E(IMPR)=768.720 E(VDW )=41.701 E(CDIH)=46.384 | | E(NOE )=436.111 E(PLAN)=24.187 | ------------------------------------------------------------------------------- NBONDS: found 9441 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9382 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9349 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12018.566 E(kin)=6134.595 temperature=3039.949 | | Etotal =5883.972 grad(E)=222.408 E(BOND)=2118.894 E(ANGL)=2537.287 | | E(DIHE)=0.000 E(IMPR)=728.382 E(VDW )=38.459 E(CDIH)=27.249 | | E(NOE )=398.359 E(PLAN)=35.342 | ------------------------------------------------------------------------------- NBONDS: found 9318 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9221 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12019.151 E(kin)=6330.954 temperature=3137.254 | | Etotal =5688.197 grad(E)=208.096 E(BOND)=1971.327 E(ANGL)=2555.040 | | E(DIHE)=0.000 E(IMPR)=786.332 E(VDW )=41.792 E(CDIH)=36.474 | | E(NOE )=273.439 E(PLAN)=23.792 | ------------------------------------------------------------------------------- NBONDS: found 9283 intra-atom interactions NBONDS: found 9189 intra-atom interactions NBONDS: found 9178 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:20:40 created by user: X-PLOR>ATOM 1 P GUA 1 12.840 6.331 7.819 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.359 4.852 8.946 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.676 2.052 8.902 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 10.056 4.655 7.634 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.913 5.186 6.641 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.594 -0.611 9.614 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.013 4.369 5.965 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.218 5.882 5.592 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.674 5.487 6.472 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.573 2.838 6.791 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.401 3.823 7.048 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.928 4.364 5.609 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.323 1.797 5.920 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.289 1.523 5.349 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.258 3.239 4.157 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 13.227 3.636 3.436 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.809 4.870 2.636 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.182 3.040 1.505 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 10.377 3.860 1.717 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.344 1.069 3.511 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.752 2.247 2.338 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.577 2.068 1.500 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.648 2.899 2.126 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.777 3.377 1.135 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.019 3.481 0.805 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.910 3.724 3.163 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.944 4.152 2.747 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.017 4.446 4.095 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.929 3.804 4.346 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.846 4.301 5.508 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 10.375 3.986 3.758 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.112 2.706 5.088 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 9.809 4.876 4.767 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.948 3.734 5.798 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.673 2.565 5.262 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.355 3.586 6.574 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.013 1.481 7.918 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.161 1.745 8.225 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.399 0.189 8.158 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.821 1.433 7.423 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.683 1.892 6.862 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.478 3.267 5.505 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.503 2.225 6.787 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.206 1.299 5.573 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 7.933 2.264 6.166 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 7.940 1.245 6.646 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.600 0.555 4.884 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.820 1.818 3.822 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.832 0.398 3.847 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.849 1.368 3.684 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.118 2.497 3.092 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.664 1.262 2.509 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.996 -0.533 1.834 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.068 -1.054 2.730 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.557 0.057 1.630 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.458 2.222 1.158 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.945 2.046 1.749 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.858 3.251 1.881 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.395 3.316 1.315 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.780 4.201 2.016 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.660 2.944 3.512 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.456 3.381 3.561 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.644 1.915 3.928 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.226 1.732 4.760 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 6.709 0.960 5.185 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.011 1.207 5.287 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.714 -1.302 5.813 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.647 0.834 5.646 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.477 1.569 5.359 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.926 0.425 6.051 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.310 -2.608 5.472 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.957 -1.812 7.492 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.993 0.348 7.698 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.406 -1.204 5.662 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.493 -2.709 5.857 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.907 -0.247 6.046 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.478 -1.824 6.076 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.716 -2.907 5.261 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.817 -2.157 4.870 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.326 -2.840 4.090 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.239 -2.245 3.947 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.420 -2.554 3.151 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.037 -0.964 4.279 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.605 -0.431 3.172 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 8.178 -1.511 3.185 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.175 -0.522 2.804 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.484 -1.361 1.636 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.688 2.082 2.134 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.285 2.609 1.793 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.099 2.206 1.967 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.674 2.567 1.187 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.900 1.145 1.527 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.615 2.132 3.114 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.454 1.976 3.566 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.102 -0.846 4.192 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.684 -2.519 3.222 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.374 -2.562 3.434 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.880 -2.012 4.082 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.278 -2.781 4.926 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.187 -1.362 4.542 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.606 -4.262 4.348 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.457 -4.468 5.961 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.472 -6.052 5.449 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.851 -5.541 5.641 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.438 -4.808 3.872 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.878 -4.738 4.465 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.449 -4.733 3.028 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.355 -4.268 4.771 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.250 -5.693 2.197 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.694 -4.185 3.344 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.467 -4.853 2.200 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.573 -4.571 2.057 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.474 -4.183 1.345 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.119 -2.692 3.024 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.381 -3.231 0.423 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.412 -4.331 0.438 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.526 -3.452 -1.191 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 3.789 -3.152 -0.778 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.450 -0.476 -0.008 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.542 1.623 1.019 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.706 0.124 0.343 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.907 1.447 1.238 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.041 0.560 -0.040 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.153 -0.768 0.492 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.664 0.238 2.808 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.132 -2.722 2.538 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.289 -1.937 2.847 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.448 -4.709 2.801 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.576 -3.157 1.779 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.024 -4.314 2.057 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.561 -5.021 2.224 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.765 -4.214 3.179 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.746 -3.589 3.035 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.465 -4.770 3.859 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.733 -7.509 2.414 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.957 -7.132 1.855 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.862 -6.722 3.526 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.458 -5.014 3.900 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.866 -6.227 0.691 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.349 -4.796 2.999 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.819 -6.143 2.272 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.805 -6.664 0.639 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.134 -6.300 1.603 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.573 -5.770 0.772 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.389 -5.471 -0.164 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.060 -4.857 -0.378 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.647 -3.889 0.609 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.206 -4.292 -0.164 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.173 -2.370 -0.405 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.266 -2.833 -1.419 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.562 -2.998 -1.805 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.270 -2.438 -1.691 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.474 -2.118 -2.245 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.034 -1.524 -0.544 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.010 -0.601 0.114 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.335 -0.972 0.189 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.529 -0.631 -0.346 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.555 -3.655 0.651 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.475 -2.992 0.995 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.745 -3.225 1.732 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.108 -4.027 1.306 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.616 -5.412 0.560 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.119 -4.467 1.272 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.272 -4.978 0.791 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.539 -4.969 1.516 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.465 -6.216 1.385 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.474 -4.688 1.609 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.464 -5.832 0.933 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.285 -6.331 3.457 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.420 -7.827 0.093 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 0.995 -6.380 4.087 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.947 -6.457 0.347 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.410 -6.875 -2.211 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 1.102 -6.332 -0.337 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.157 -6.481 -2.288 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.594 -5.410 -0.844 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.289 -5.879 -0.276 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.492 -5.275 -1.071 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.199 -4.788 -0.913 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.352 -4.500 -0.999 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.509 -4.179 -0.327 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.071 -4.295 -3.284 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.580 -2.716 -1.909 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.415 -1.686 -1.791 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.459 -2.667 -3.101 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.117 -2.074 -2.645 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.647 -1.013 -1.905 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.031 -0.240 -0.472 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.181 0.291 -1.870 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.544 -0.688 1.685 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.155 1.584 1.127 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.335 -1.416 2.361 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.160 -2.797 1.050 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.223 -2.846 1.339 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.287 -4.256 0.169 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.323 -3.558 0.640 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.048 -4.121 -2.329 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.354 -4.839 -2.560 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.474 -4.412 -2.527 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.881 -5.494 0.001 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.463 -4.210 -0.287 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.737 -6.337 -1.397 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.388 -7.429 -1.870 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -2.040 -7.419 -3.060 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.427 -8.329 -2.003 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.894 -6.041 -2.566 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.556 -5.695 -2.475 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.521 -5.534 -0.382 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -3.118 -5.845 -3.969 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.539 -5.105 -3.453 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.057 -4.945 -2.894 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.049 -3.952 -3.688 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.465 -2.686 -2.247 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.916 -3.184 -2.235 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.714 -2.592 -1.819 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.639 -2.275 -3.976 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.045 -1.377 -2.177 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.954 -0.813 -4.688 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -2.957 -0.100 -4.293 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.618 -0.399 -2.354 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.376 1.238 -2.407 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -1.976 0.923 -0.221 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.266 0.880 -2.548 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.289 -0.848 0.793 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -1.765 0.479 -2.566 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.505 -1.681 -2.918 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.877 -2.423 -0.609 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.729 -4.139 -2.642 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -3.266 -2.794 -0.587 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.719 -3.929 -3.750 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.902 -3.654 -2.801 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.783 -3.951 -3.325 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.170 -3.562 -3.728 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.835 -4.525 -2.907 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.440 -5.010 -1.308 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.442 -4.784 -1.763 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.213 -5.836 1.165 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.731 -5.149 -4.308 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.960 -6.743 -3.207 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.387 -5.184 -2.494 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.812 -6.325 -2.332 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.637 -5.974 -1.523 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.118 -6.636 -2.177 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.220 -6.805 -1.899 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -5.644 -6.256 2.094 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.675 -6.202 -0.950 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.669 -6.164 -1.188 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.787 -5.121 -0.797 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.467 -5.379 0.614 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.488 -4.558 -3.033 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.974 -4.342 0.088 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.301 -7.005 -0.873 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.822 -5.877 -3.844 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.405 -7.154 -1.186 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.387 -6.877 -0.859 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -6.100 -6.182 -3.864 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.940 -6.867 -4.129 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.203 -7.979 1.317 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.548 -5.686 0.476 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.172 -5.336 -0.417 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.019 -6.097 1.504 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.313 -4.199 1.293 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.418 -5.093 -0.144 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.840 -6.130 -0.507 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.046 -6.440 -1.528 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.752 -5.632 0.380 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.793 -6.898 -0.723 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.908 -7.010 0.103 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.954 -7.588 -0.291 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -9.350 -6.073 -2.839 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.982 -5.985 -0.792 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.568 -6.956 0.124 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.915 -6.088 -1.404 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.595 -7.112 0.793 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.823 -5.893 0.823 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.578 -4.807 0.036 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.608 -4.272 1.879 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.300 -3.982 1.038 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.922 -3.657 2.927 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.445 -4.663 2.185 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.851 -4.637 0.696 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.506 -5.467 -0.186 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.818 -5.208 1.592 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.350 -4.830 3.628 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.161 -5.147 3.007 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.407 -6.393 1.909 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -7.657 -5.890 2.776 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.868 -5.883 1.811 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.624 -4.490 -1.677 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.167 -4.475 0.076 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.184 -5.002 1.947 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.257 -3.244 1.046 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.457 -4.358 3.925 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.321 -4.989 0.332 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.007 -4.832 2.850 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.544 -4.382 3.038 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.280 -5.087 2.947 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -13.058 -4.361 -1.963 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.985 -7.049 2.183 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.318 -5.197 4.830 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.227 -5.397 2.439 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.245 -4.084 2.038 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.877 -3.844 4.923 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.933 -4.665 3.187 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.335 -3.829 4.082 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.981 -3.072 3.465 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -15.289 -2.963 1.865 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.953 -3.000 2.785 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.801 -3.269 2.899 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.574 -2.935 -0.240 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.220 -3.185 3.851 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.733 -2.355 3.329 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.528 -4.306 1.428 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.146 -4.064 1.480 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.431 -2.318 -2.240 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -12.984 -4.873 5.904 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -17.008 -3.812 1.040 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.572 -4.214 -1.334 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.392 -4.616 6.728 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.678 -4.313 0.170 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.496 -3.274 5.146 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.883 -2.318 1.004 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.431 -2.635 0.346 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.169 -2.415 3.593 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.878 -2.239 -1.605 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.828 -1.856 0.945 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.079 -1.563 1.300 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.829 -2.142 4.060 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.852 -0.912 4.467 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.882 -0.927 4.309 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.656 -2.092 5.348 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.763 -1.099 4.656 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.480 0.110 3.836 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.934 0.068 4.055 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.449 1.018 3.387 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.357 1.771 0.744 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.062 1.935 1.458 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.272 -0.264 2.801 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.412 0.736 2.915 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.914 1.164 2.130 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.211 -0.642 1.006 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.174 -1.142 0.046 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.508 1.016 2.764 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.105 1.028 4.808 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.602 2.334 -0.073 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.695 0.870 0.565 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.125 -0.732 5.720 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.672 -0.897 -1.999 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.959 0.537 -2.900 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.660 -1.244 -0.481 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.843 -0.681 -0.286 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.370 -1.901 2.160 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.957 -1.156 0.889 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.562 -1.178 0.110 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -12.612 1.001 2.918 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.960 1.084 4.528 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -12.637 2.224 5.334 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -12.560 1.558 6.223 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.519 0.517 1.230 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.575 0.702 3.052 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.956 2.360 4.200 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.560 3.996 0.451 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.818 3.080 4.033 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -15.254 2.766 0.671 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.306 3.574 3.567 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.114 4.038 2.164 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.711 5.270 3.091 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.903 5.025 -0.273 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.300 4.779 3.998 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.049 4.750 0.534 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.646 4.810 3.002 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.418 5.342 3.346 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.811 4.892 4.051 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -11.508 3.950 3.891 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.899 4.414 2.868 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.684 3.141 1.095 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.828 3.983 2.529 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.909 4.848 1.156 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.354 4.705 4.051 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.824 5.762 4.972 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.695 4.125 -1.041 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -11.572 4.579 6.073 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.645 4.118 0.905 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.729 4.527 0.992 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.128 5.083 2.046 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.131 4.668 4.764 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.378 4.331 0.797 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.488 5.779 0.381 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -8.737 4.293 5.151 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.377 5.441 1.459 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.911 5.640 4.242 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.226 6.798 2.029 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.881 7.778 1.537 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.072 7.048 -0.896 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.029 5.840 3.450 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -6.975 8.012 1.909 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.485 6.539 4.574 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.314 6.973 3.921 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.501 6.572 2.685 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.844 5.593 -1.530 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.708 7.078 1.669 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.944 6.409 1.741 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.782 5.480 2.159 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.280 6.593 1.169 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.514 7.400 1.899 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.345 5.414 2.989 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -7.296 7.931 -2.180 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.450 7.192 -0.705 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.883 7.665 -0.910 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.606 6.844 -0.612 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.614 7.987 2.810 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.584 8.650 0.160 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.998 8.135 -0.729 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -7.679 7.930 3.663 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.407 6.206 0.311 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.746 5.849 1.420 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.625 5.151 2.585 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.113 6.491 3.468 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.906 5.760 -0.561 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.200 6.369 1.331 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.431 8.355 0.817 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.266 6.439 1.973 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.919 5.037 2.379 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.249 6.734 -0.319 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.423 8.329 -0.445 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.777 8.660 -0.958 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.169 7.695 2.612 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -4.692 7.024 1.629 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.848 7.537 1.021 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.265 8.042 -0.151 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.037 8.414 -1.017 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.843 6.237 1.175 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.845 6.876 -1.591 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.282 7.896 0.729 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.622 6.946 -1.085 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.410 5.708 1.331 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.068 6.825 -0.921 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.331 7.438 -2.351 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.205 5.992 -3.708 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.795 6.421 -4.175 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.186 6.120 -3.071 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.236 6.755 -3.462 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.393 7.544 -2.737 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -4.769 8.578 -3.963 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.991 7.686 -5.527 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.793 6.685 -5.405 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.096 7.428 -3.263 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.954 6.505 -0.550 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.415 6.792 2.007 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.612 5.815 0.093 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.067 7.540 -0.297 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -3.756 7.947 -0.355 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.243 6.473 0.271 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.767 7.573 -1.121 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.704 7.213 -0.383 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.412 5.786 0.005 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.722 6.942 -1.641 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.607 7.727 -2.331 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.058 8.921 -2.672 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.772 8.975 -2.518 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.250 6.804 -3.050 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.682 6.347 -3.779 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.521 6.452 -3.524 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.196 5.899 -1.381 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.131 5.999 -4.906 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.870 4.647 -3.965 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.481 5.032 -2.472 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.379 4.389 -4.456 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.414 3.878 -2.700 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.378 4.468 -0.624 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.441 4.963 -1.477 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -3.005 4.341 -1.158 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.609 2.856 -3.689 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.470 2.049 -3.093 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.382 3.249 -0.512 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.955 3.453 1.481 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -2.638 1.999 -0.674 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.904 3.014 -0.151 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.244 2.120 -0.866 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.174 4.299 0.153 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.082 3.835 -0.468 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.930 4.154 -4.042 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.552 3.568 -3.005 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.719 3.916 -4.598 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.923 3.206 -5.324 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.725 5.411 -3.109 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.668 3.410 -1.605 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.650 5.084 -3.376 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.888 4.754 -6.251 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.670 5.754 -6.390 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.687 5.601 -6.952 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.166 4.475 -4.587 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.243 4.686 -5.450 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.890 3.878 -5.286 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.557 4.593 -5.685 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.517 2.608 -5.301 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.287 3.360 -5.300 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.886 1.353 -5.475 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 0.328 2.709 -4.129 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.656 1.127 -4.105 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.376 2.308 -4.706 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.652 3.598 -2.684 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.038 3.063 -2.691 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.808 0.556 -4.310 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.607 0.295 -3.575 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.130 2.338 -0.410 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.259 2.603 -0.045 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.490 2.306 -0.775 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.255 1.742 -0.419 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.542 1.774 -0.353 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 0.082 4.080 -2.083 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 0.208 3.357 -0.816 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.391 2.282 -4.569 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.406 1.883 -3.286 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.233 0.595 -6.014 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.626 1.105 -5.445 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.086 2.487 -5.892 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.147 2.802 -3.182 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.316 3.212 -4.936 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.978 3.478 -7.057 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.814 2.418 -8.119 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.970 2.918 -8.296 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.070 1.634 -6.737 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.569 1.707 -6.486 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.712 0.925 -6.430 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.591 0.777 -7.011 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.490 -0.124 -6.399 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.894 0.272 -6.405 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.529 0.061 -5.069 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.669 -1.342 -4.777 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.875 -0.900 -4.187 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.927 -0.354 -4.991 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.218 1.731 -4.489 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.066 1.194 -3.229 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.100 0.149 -4.940 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.452 -1.785 -4.156 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.859 1.328 -2.572 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.310 2.594 -1.847 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.358 1.335 -0.767 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.644 1.684 -0.922 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.814 0.913 -0.249 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.138 2.595 -1.971 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.125 2.139 -2.138 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.546 0.057 -5.570 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.642 0.070 -3.778 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.389 -0.811 -5.442 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.288 -1.238 -6.003 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.153 0.467 -5.936 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.400 0.657 -4.807 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.475 0.329 -4.762 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.285 0.263 -7.748 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.458 1.437 -8.237 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.502 1.076 -7.790 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.449 1.411 -6.614 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.707 -0.352 -6.634 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.098 -1.672 -5.156 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.404 1.162 -5.863 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.412 -1.830 -6.356 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.079 -1.885 -6.107 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.503 -2.816 -4.175 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.479 -1.760 -4.167 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.377 -2.162 -4.146 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.281 -1.017 -4.959 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.614 0.571 -3.858 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.456 0.185 -3.971 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.525 -0.742 -2.647 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.297 1.099 -3.845 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.612 0.609 -0.779 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.755 -0.262 -0.937 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.010 1.864 -2.150 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 3.951 0.810 -0.228 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.396 1.576 -2.984 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.741 0.165 -2.328 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.182 -1.407 -5.178 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 6.025 -0.184 -4.360 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.134 -1.690 -4.939 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 6.018 -2.336 -3.939 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.205 -1.662 -5.220 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.769 0.939 -4.694 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.594 -0.696 -6.162 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.121 -3.152 -6.759 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.574 -0.727 -7.183 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.897 -0.975 -7.184 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.824 -1.238 -5.618 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.055 -2.031 -5.289 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.490 -1.796 -5.068 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.413 -2.796 -5.237 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.489 -2.708 -4.131 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.649 -1.876 -4.655 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.174 -1.198 -3.914 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.529 -0.651 -3.818 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.176 -2.766 -3.280 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.219 -0.509 -3.741 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.645 0.263 -2.838 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.829 -1.174 -0.895 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.357 1.663 -1.029 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.329 -1.303 0.685 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.246 -0.503 0.025 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.957 -0.051 0.785 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.683 1.115 0.092 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.473 1.053 0.651 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.435 1.704 -1.028 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.867 1.964 -0.146 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.525 1.255 -2.442 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.385 0.836 -3.675 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.765 -0.275 -3.897 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.490 0.787 -2.810 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.909 -2.307 -3.080 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.345 -1.376 -2.890 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.385 -3.341 -3.104 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.932 -1.880 -2.814 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.710 -1.225 -4.759 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.488 0.601 -4.103 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.608 -2.488 -4.367 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.176 -2.100 -5.598 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.612 -0.589 -6.532 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.066 -1.743 -6.357 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 11.216 -1.383 -4.615 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.498 -2.691 -2.727 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.686 -2.662 -3.417 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.324 -2.705 -4.688 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.201 -2.516 -2.911 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.573 -2.188 -3.608 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.359 -2.116 -0.352 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.414 -1.501 -0.853 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.200 -1.263 -0.610 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.219 0.107 -1.711 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.505 -0.754 -2.214 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.009 -2.198 -2.345 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.160 -1.280 -0.304 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.328 0.774 -0.393 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.883 1.615 -1.149 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.331 1.211 -1.403 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.209 1.154 0.195 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.906 2.157 -1.011 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.265 2.260 0.084 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.112 1.362 -2.830 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.447 0.030 -2.520 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.201 -2.202 -1.253 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.490 -0.597 -0.933 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.610 -0.253 -2.918 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.620 -3.549 -1.652 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 12.048 -1.034 -1.687 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.001 0.043 -3.746 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.635 -1.039 -3.357 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.317 -2.902 -1.998 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.253 -4.246 -2.431 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.103 -2.134 -3.960 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.538 -2.218 -2.495 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.963 -3.197 -1.248 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.549 -2.940 -0.681 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.564 -2.123 -1.403 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.917 -1.327 -0.152 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.152 -0.690 -1.397 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.139 2.425 -1.286 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.886 3.473 -0.965 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.226 2.126 0.434 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.538 1.580 -1.467 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.418 2.229 -2.214 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 10.905 1.380 -0.150 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.049 2.059 -0.407 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.795 1.441 0.658 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.087 1.413 0.335 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.819 2.986 -1.197 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.928 2.577 -0.130 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.471 3.343 -0.323 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.039 1.281 1.153 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.966 2.181 -1.029 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.020 1.853 -1.954 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.630 0.340 0.372 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 14.252 -0.464 0.300 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.970 -1.375 0.177 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.354 1.665 -1.121 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.543 -2.278 0.484 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 14.246 -1.142 0.400 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.660 1.027 -2.511 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.836 -1.549 0.484 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 =6021.165 grad(E)=217.669 E(BOND)=2102.314 E(ANGL)=2680.482 | | E(DIHE)=0.000 E(IMPR)=750.978 E(VDW )=42.469 E(CDIH)=38.553 | | E(NOE )=382.988 E(PLAN)=23.381 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6021.17 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 24745 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =23128.485 grad(E)=178.011 E(BOND)=2184.314 E(ANGL)=6122.098 | | E(DIHE)=0.000 E(IMPR)=1665.984 E(VDW )=293.249 E(CDIH)=1087.094 | | E(NOE )=11409.417 E(PLAN)=366.329 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 23128.5 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9188 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13546.296 E(kin)=6016.872 temperature=2981.613 | | Etotal =7529.424 grad(E)=231.734 E(BOND)=2102.314 E(ANGL)=2680.482 | | E(DIHE)=0.000 E(IMPR)=750.978 E(VDW )=47.147 E(CDIH)=1542.134 | | E(NOE )=382.988 E(PLAN)=23.381 | ------------------------------------------------------------------------------- NBONDS: found 9186 intra-atom interactions NBONDS: found 9200 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9238 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9222 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12034.955 E(kin)=6195.171 temperature=3069.968 | | Etotal =5839.783 grad(E)=205.831 E(BOND)=1872.426 E(ANGL)=2560.514 | | E(DIHE)=0.000 E(IMPR)=787.212 E(VDW )=41.541 E(CDIH)=38.906 | | E(NOE )=514.485 E(PLAN)=24.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04067 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9227 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12039.465 E(kin)=6195.171 temperature=3069.968 | | Etotal =5844.294 grad(E)=205.832 E(BOND)=1872.426 E(ANGL)=2560.514 | | E(DIHE)=0.000 E(IMPR)=787.212 E(VDW )=46.051 E(CDIH)=38.906 | | E(NOE )=514.485 E(PLAN)=24.700 | ------------------------------------------------------------------------------- NBONDS: found 9240 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9203 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9063 intra-atom interactions NBONDS: found 9050 intra-atom interactions NBONDS: found 8985 intra-atom interactions NBONDS: found 8963 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11688.414 E(kin)=5893.297 temperature=2920.376 | | Etotal =5795.117 grad(E)=206.307 E(BOND)=2066.287 E(ANGL)=2456.276 | | E(DIHE)=0.000 E(IMPR)=742.903 E(VDW )=42.093 E(CDIH)=81.738 | | E(NOE )=383.942 E(PLAN)=21.877 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00703 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8938 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11692.955 E(kin)=5893.297 temperature=2920.376 | | Etotal =5799.658 grad(E)=206.308 E(BOND)=2066.287 E(ANGL)=2456.276 | | E(DIHE)=0.000 E(IMPR)=742.903 E(VDW )=46.635 E(CDIH)=81.738 | | E(NOE )=383.942 E(PLAN)=21.877 | ------------------------------------------------------------------------------- NBONDS: found 8917 intra-atom interactions NBONDS: found 8873 intra-atom interactions NBONDS: found 8862 intra-atom interactions NBONDS: found 8804 intra-atom interactions NBONDS: found 8797 intra-atom interactions NBONDS: found 8753 intra-atom interactions NBONDS: found 8757 intra-atom interactions NBONDS: found 8792 intra-atom interactions NBONDS: found 8845 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11333.794 E(kin)=5683.280 temperature=2816.304 | | Etotal =5650.515 grad(E)=204.125 E(BOND)=1852.262 E(ANGL)=2671.097 | | E(DIHE)=0.000 E(IMPR)=688.962 E(VDW )=35.980 E(CDIH)=22.638 | | E(NOE )=358.996 E(PLAN)=20.579 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988177 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8841 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11337.566 E(kin)=5683.280 temperature=2816.304 | | Etotal =5654.286 grad(E)=204.125 E(BOND)=1852.262 E(ANGL)=2671.097 | | E(DIHE)=0.000 E(IMPR)=688.962 E(VDW )=39.752 E(CDIH)=22.638 | | E(NOE )=358.996 E(PLAN)=20.579 | ------------------------------------------------------------------------------- NBONDS: found 8872 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8919 intra-atom interactions NBONDS: found 8924 intra-atom interactions NBONDS: found 8891 intra-atom interactions NBONDS: found 8918 intra-atom interactions NBONDS: found 8922 intra-atom interactions NBONDS: found 8920 intra-atom interactions NBONDS: found 8927 intra-atom interactions NBONDS: found 8936 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11181.288 E(kin)=5899.208 temperature=2923.306 | | Etotal =5282.080 grad(E)=191.600 E(BOND)=1718.483 E(ANGL)=2365.047 | | E(DIHE)=0.000 E(IMPR)=690.538 E(VDW )=39.767 E(CDIH)=24.519 | | E(NOE )=412.066 E(PLAN)=31.659 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8930 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11185.425 E(kin)=5899.208 temperature=2923.306 | | Etotal =5286.216 grad(E)=191.600 E(BOND)=1718.483 E(ANGL)=2365.047 | | E(DIHE)=0.000 E(IMPR)=690.538 E(VDW )=43.904 E(CDIH)=24.519 | | E(NOE )=412.066 E(PLAN)=31.659 | ------------------------------------------------------------------------------- NBONDS: found 8953 intra-atom interactions NBONDS: found 8983 intra-atom interactions NBONDS: found 8990 intra-atom interactions NBONDS: found 8988 intra-atom interactions NBONDS: found 9018 intra-atom interactions NBONDS: found 9061 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9087 intra-atom interactions NBONDS: found 9075 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11109.341 E(kin)=5491.188 temperature=2721.114 | | Etotal =5618.153 grad(E)=201.512 E(BOND)=1973.730 E(ANGL)=2552.917 | | E(DIHE)=0.000 E(IMPR)=632.380 E(VDW )=48.735 E(CDIH)=16.137 | | E(NOE )=374.403 E(PLAN)=19.850 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989496 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9052 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11114.519 E(kin)=5491.188 temperature=2721.114 | | Etotal =5623.331 grad(E)=201.512 E(BOND)=1973.730 E(ANGL)=2552.917 | | E(DIHE)=0.000 E(IMPR)=632.380 E(VDW )=53.914 E(CDIH)=16.137 | | E(NOE )=374.403 E(PLAN)=19.850 | ------------------------------------------------------------------------------- NBONDS: found 9057 intra-atom interactions NBONDS: found 9077 intra-atom interactions NBONDS: found 9082 intra-atom interactions NBONDS: found 9059 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9085 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9025 intra-atom interactions NBONDS: found 8982 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10957.757 E(kin)=5508.065 temperature=2729.477 | | Etotal =5449.692 grad(E)=202.838 E(BOND)=1780.821 E(ANGL)=2379.796 | | E(DIHE)=0.000 E(IMPR)=817.863 E(VDW )=51.685 E(CDIH)=16.501 | | E(NOE )=373.063 E(PLAN)=29.963 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01092 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8988 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10963.232 E(kin)=5508.065 temperature=2729.477 | | Etotal =5455.168 grad(E)=202.838 E(BOND)=1780.821 E(ANGL)=2379.796 | | E(DIHE)=0.000 E(IMPR)=817.863 E(VDW )=57.160 E(CDIH)=16.501 | | E(NOE )=373.063 E(PLAN)=29.963 | ------------------------------------------------------------------------------- NBONDS: found 8990 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 8993 intra-atom interactions NBONDS: found 8965 intra-atom interactions NBONDS: found 9014 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8967 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10644.490 E(kin)=5216.550 temperature=2585.019 | | Etotal =5427.940 grad(E)=202.033 E(BOND)=1934.721 E(ANGL)=2323.117 | | E(DIHE)=0.000 E(IMPR)=739.735 E(VDW )=52.963 E(CDIH)=19.493 | | E(NOE )=332.328 E(PLAN)=25.584 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975479 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8991 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10650.045 E(kin)=5216.550 temperature=2585.019 | | Etotal =5433.496 grad(E)=202.033 E(BOND)=1934.721 E(ANGL)=2323.117 | | E(DIHE)=0.000 E(IMPR)=739.735 E(VDW )=58.519 E(CDIH)=19.493 | | E(NOE )=332.328 E(PLAN)=25.584 | ------------------------------------------------------------------------------- NBONDS: found 8969 intra-atom interactions NBONDS: found 8949 intra-atom interactions NBONDS: found 8978 intra-atom interactions NBONDS: found 8981 intra-atom interactions NBONDS: found 8986 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 8980 intra-atom interactions NBONDS: found 8951 intra-atom interactions NBONDS: found 8925 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10488.354 E(kin)=5408.228 temperature=2680.004 | | Etotal =5080.127 grad(E)=188.992 E(BOND)=1732.484 E(ANGL)=2337.801 | | E(DIHE)=0.000 E(IMPR)=607.318 E(VDW )=59.519 E(CDIH)=16.606 | | E(NOE )=303.083 E(PLAN)=23.316 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03077 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8962 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10494.598 E(kin)=5408.228 temperature=2680.004 | | Etotal =5086.370 grad(E)=188.994 E(BOND)=1732.484 E(ANGL)=2337.801 | | E(DIHE)=0.000 E(IMPR)=607.318 E(VDW )=65.763 E(CDIH)=16.606 | | E(NOE )=303.083 E(PLAN)=23.316 | ------------------------------------------------------------------------------- NBONDS: found 8913 intra-atom interactions NBONDS: found 8850 intra-atom interactions NBONDS: found 8792 intra-atom interactions NBONDS: found 8799 intra-atom interactions NBONDS: found 8803 intra-atom interactions NBONDS: found 8764 intra-atom interactions NBONDS: found 8727 intra-atom interactions NBONDS: found 8771 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10268.369 E(kin)=4957.359 temperature=2456.579 | | Etotal =5311.010 grad(E)=201.758 E(BOND)=1830.096 E(ANGL)=2448.633 | | E(DIHE)=0.000 E(IMPR)=651.248 E(VDW )=62.155 E(CDIH)=18.885 | | E(NOE )=276.545 E(PLAN)=23.448 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963364 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8771 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10274.937 E(kin)=4957.359 temperature=2456.579 | | Etotal =5317.578 grad(E)=201.760 E(BOND)=1830.096 E(ANGL)=2448.633 | | E(DIHE)=0.000 E(IMPR)=651.248 E(VDW )=68.724 E(CDIH)=18.885 | | E(NOE )=276.545 E(PLAN)=23.448 | ------------------------------------------------------------------------------- NBONDS: found 8784 intra-atom interactions NBONDS: found 8783 intra-atom interactions NBONDS: found 8794 intra-atom interactions NBONDS: found 8761 intra-atom interactions NBONDS: found 8770 intra-atom interactions NBONDS: found 8744 intra-atom interactions NBONDS: found 8670 intra-atom interactions NBONDS: found 8688 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10079.254 E(kin)=5165.100 temperature=2559.524 | | Etotal =4914.155 grad(E)=190.810 E(BOND)=1507.233 E(ANGL)=2314.443 | | E(DIHE)=0.000 E(IMPR)=621.237 E(VDW )=63.405 E(CDIH)=12.297 | | E(NOE )=363.093 E(PLAN)=32.447 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02381 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8699 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10085.836 E(kin)=5165.100 temperature=2559.524 | | Etotal =4920.736 grad(E)=190.810 E(BOND)=1507.233 E(ANGL)=2314.443 | | E(DIHE)=0.000 E(IMPR)=621.237 E(VDW )=69.987 E(CDIH)=12.297 | | E(NOE )=363.093 E(PLAN)=32.447 | ------------------------------------------------------------------------------- NBONDS: found 8686 intra-atom interactions NBONDS: found 8670 intra-atom interactions NBONDS: found 8645 intra-atom interactions NBONDS: found 8644 intra-atom interactions NBONDS: found 8661 intra-atom interactions NBONDS: found 8634 intra-atom interactions NBONDS: found 8645 intra-atom interactions NBONDS: found 8618 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9854.454 E(kin)=4887.001 temperature=2421.714 | | Etotal =4967.452 grad(E)=193.112 E(BOND)=1543.951 E(ANGL)=2274.876 | | E(DIHE)=0.000 E(IMPR)=693.106 E(VDW )=78.687 E(CDIH)=28.338 | | E(NOE )=316.664 E(PLAN)=31.831 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988455 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8594 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9862.865 E(kin)=4887.001 temperature=2421.714 | | Etotal =4975.863 grad(E)=193.113 E(BOND)=1543.951 E(ANGL)=2274.876 | | E(DIHE)=0.000 E(IMPR)=693.106 E(VDW )=87.098 E(CDIH)=28.338 | | E(NOE )=316.664 E(PLAN)=31.831 | ------------------------------------------------------------------------------- NBONDS: found 8582 intra-atom interactions NBONDS: found 8513 intra-atom interactions NBONDS: found 8524 intra-atom interactions NBONDS: found 8511 intra-atom interactions NBONDS: found 8456 intra-atom interactions NBONDS: found 8423 intra-atom interactions NBONDS: found 8445 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9754.449 E(kin)=4764.833 temperature=2361.175 | | Etotal =4989.615 grad(E)=199.342 E(BOND)=1661.599 E(ANGL)=2134.140 | | E(DIHE)=0.000 E(IMPR)=675.434 E(VDW )=76.366 E(CDIH)=30.539 | | E(NOE )=382.203 E(PLAN)=29.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983823 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9762.565 E(kin)=4764.833 temperature=2361.175 | | Etotal =4997.732 grad(E)=199.343 E(BOND)=1661.599 E(ANGL)=2134.140 | | E(DIHE)=0.000 E(IMPR)=675.434 E(VDW )=84.482 E(CDIH)=30.539 | | E(NOE )=382.203 E(PLAN)=29.333 | ------------------------------------------------------------------------------- NBONDS: found 8393 intra-atom interactions NBONDS: found 8370 intra-atom interactions NBONDS: found 8358 intra-atom interactions NBONDS: found 8345 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8387 intra-atom interactions NBONDS: found 8362 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9579.316 E(kin)=4877.087 temperature=2416.801 | | Etotal =4702.229 grad(E)=187.437 E(BOND)=1581.522 E(ANGL)=2092.524 | | E(DIHE)=0.000 E(IMPR)=597.291 E(VDW )=81.584 E(CDIH)=36.041 | | E(NOE )=279.179 E(PLAN)=34.087 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02843 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8380 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9587.983 E(kin)=4877.087 temperature=2416.801 | | Etotal =4710.896 grad(E)=187.439 E(BOND)=1581.522 E(ANGL)=2092.524 | | E(DIHE)=0.000 E(IMPR)=597.291 E(VDW )=90.251 E(CDIH)=36.041 | | E(NOE )=279.179 E(PLAN)=34.087 | ------------------------------------------------------------------------------- NBONDS: found 8325 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8374 intra-atom interactions NBONDS: found 8382 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8347 intra-atom interactions NBONDS: found 8349 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9367.558 E(kin)=4528.134 temperature=2243.880 | | Etotal =4839.424 grad(E)=196.596 E(BOND)=1506.534 E(ANGL)=2227.617 | | E(DIHE)=0.000 E(IMPR)=653.132 E(VDW )=83.616 E(CDIH)=7.286 | | E(NOE )=329.260 E(PLAN)=31.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975600 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8342 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9376.418 E(kin)=4528.134 temperature=2243.880 | | Etotal =4848.284 grad(E)=196.597 E(BOND)=1506.534 E(ANGL)=2227.617 | | E(DIHE)=0.000 E(IMPR)=653.132 E(VDW )=92.476 E(CDIH)=7.286 | | E(NOE )=329.260 E(PLAN)=31.979 | ------------------------------------------------------------------------------- NBONDS: found 8316 intra-atom interactions NBONDS: found 8330 intra-atom interactions NBONDS: found 8340 intra-atom interactions NBONDS: found 8332 intra-atom interactions NBONDS: found 8300 intra-atom interactions NBONDS: found 8310 intra-atom interactions NBONDS: found 8308 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9079.712 E(kin)=4476.507 temperature=2218.297 | | Etotal =4603.205 grad(E)=190.939 E(BOND)=1533.591 E(ANGL)=2037.649 | | E(DIHE)=0.000 E(IMPR)=614.789 E(VDW )=78.508 E(CDIH)=18.010 | | E(NOE )=299.045 E(PLAN)=21.613 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985910 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8309 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9087.788 E(kin)=4476.507 temperature=2218.297 | | Etotal =4611.281 grad(E)=190.941 E(BOND)=1533.591 E(ANGL)=2037.649 | | E(DIHE)=0.000 E(IMPR)=614.789 E(VDW )=86.584 E(CDIH)=18.010 | | E(NOE )=299.045 E(PLAN)=21.613 | ------------------------------------------------------------------------------- NBONDS: found 8324 intra-atom interactions NBONDS: found 8306 intra-atom interactions NBONDS: found 8321 intra-atom interactions NBONDS: found 8256 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8241 intra-atom interactions NBONDS: found 8227 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8832.354 E(kin)=4440.126 temperature=2200.269 | | Etotal =4392.227 grad(E)=188.293 E(BOND)=1607.285 E(ANGL)=1843.261 | | E(DIHE)=0.000 E(IMPR)=544.616 E(VDW )=71.485 E(CDIH)=18.038 | | E(NOE )=292.124 E(PLAN)=15.419 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00012 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8201 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8839.405 E(kin)=4440.126 temperature=2200.269 | | Etotal =4399.278 grad(E)=188.295 E(BOND)=1607.285 E(ANGL)=1843.261 | | E(DIHE)=0.000 E(IMPR)=544.616 E(VDW )=78.536 E(CDIH)=18.038 | | E(NOE )=292.124 E(PLAN)=15.419 | ------------------------------------------------------------------------------- NBONDS: found 8211 intra-atom interactions NBONDS: found 8231 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8216 intra-atom interactions NBONDS: found 8248 intra-atom interactions NBONDS: found 8222 intra-atom interactions NBONDS: found 8217 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8758.335 E(kin)=4179.717 temperature=2071.225 | | Etotal =4578.617 grad(E)=186.804 E(BOND)=1498.715 E(ANGL)=2015.492 | | E(DIHE)=0.000 E(IMPR)=543.054 E(VDW )=90.731 E(CDIH)=29.344 | | E(NOE )=373.906 E(PLAN)=27.376 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963361 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8203 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8767.609 E(kin)=4179.717 temperature=2071.225 | | Etotal =4587.891 grad(E)=186.807 E(BOND)=1498.715 E(ANGL)=2015.492 | | E(DIHE)=0.000 E(IMPR)=543.054 E(VDW )=100.005 E(CDIH)=29.344 | | E(NOE )=373.906 E(PLAN)=27.376 | ------------------------------------------------------------------------------- NBONDS: found 8209 intra-atom interactions NBONDS: found 8160 intra-atom interactions NBONDS: found 8161 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8174 intra-atom interactions NBONDS: found 8184 intra-atom interactions NBONDS: found 8164 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8513.738 E(kin)=4188.447 temperature=2075.551 | | Etotal =4325.291 grad(E)=177.144 E(BOND)=1376.780 E(ANGL)=2022.587 | | E(DIHE)=0.000 E(IMPR)=522.840 E(VDW )=108.522 E(CDIH)=1.588 | | E(NOE )=273.367 E(PLAN)=19.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988358 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8176 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8525.190 E(kin)=4188.447 temperature=2075.551 | | Etotal =4336.743 grad(E)=177.150 E(BOND)=1376.780 E(ANGL)=2022.587 | | E(DIHE)=0.000 E(IMPR)=522.840 E(VDW )=119.974 E(CDIH)=1.588 | | E(NOE )=273.367 E(PLAN)=19.607 | ------------------------------------------------------------------------------- NBONDS: found 8146 intra-atom interactions NBONDS: found 8141 intra-atom interactions NBONDS: found 8120 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8155 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8315.757 E(kin)=4146.060 temperature=2054.547 | | Etotal =4169.696 grad(E)=177.585 E(BOND)=1369.758 E(ANGL)=1872.957 | | E(DIHE)=0.000 E(IMPR)=495.506 E(VDW )=111.405 E(CDIH)=29.673 | | E(NOE )=262.615 E(PLAN)=27.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00222 (real) X-PLOR> if ($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 $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8096 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8327.421 E(kin)=4146.060 temperature=2054.547 | | Etotal =4181.360 grad(E)=177.584 E(BOND)=1369.758 E(ANGL)=1872.957 | | E(DIHE)=0.000 E(IMPR)=495.506 E(VDW )=123.069 E(CDIH)=29.673 | | E(NOE )=262.615 E(PLAN)=27.782 | ------------------------------------------------------------------------------- NBONDS: found 8155 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8122 intra-atom interactions NBONDS: found 8118 intra-atom interactions NBONDS: found 8052 intra-atom interactions NBONDS: found 8036 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8180.976 E(kin)=4141.929 temperature=2052.500 | | Etotal =4039.047 grad(E)=175.151 E(BOND)=1253.386 E(ANGL)=1793.841 | | E(DIHE)=0.000 E(IMPR)=564.042 E(VDW )=96.202 E(CDIH)=16.850 | | E(NOE )=286.875 E(PLAN)=27.851 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02625 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7996 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8190.580 E(kin)=4141.929 temperature=2052.500 | | Etotal =4048.650 grad(E)=175.154 E(BOND)=1253.386 E(ANGL)=1793.841 | | E(DIHE)=0.000 E(IMPR)=564.042 E(VDW )=105.806 E(CDIH)=16.850 | | E(NOE )=286.875 E(PLAN)=27.851 | ------------------------------------------------------------------------------- NBONDS: found 7931 intra-atom interactions NBONDS: found 7980 intra-atom interactions NBONDS: found 8051 intra-atom interactions NBONDS: found 8071 intra-atom interactions NBONDS: found 8063 intra-atom interactions NBONDS: found 8114 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7992.092 E(kin)=3825.142 temperature=1895.518 | | Etotal =4166.950 grad(E)=177.927 E(BOND)=1321.907 E(ANGL)=1957.663 | | E(DIHE)=0.000 E(IMPR)=479.799 E(VDW )=122.173 E(CDIH)=14.196 | | E(NOE )=246.888 E(PLAN)=24.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972061 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8155 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8004.511 E(kin)=3825.142 temperature=1895.518 | | Etotal =4179.369 grad(E)=177.929 E(BOND)=1321.907 E(ANGL)=1957.663 | | E(DIHE)=0.000 E(IMPR)=479.799 E(VDW )=134.592 E(CDIH)=14.196 | | E(NOE )=246.888 E(PLAN)=24.324 | ------------------------------------------------------------------------------- NBONDS: found 8190 intra-atom interactions NBONDS: found 8172 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8159 intra-atom interactions NBONDS: found 8101 intra-atom interactions NBONDS: found 8092 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7801.183 E(kin)=3856.571 temperature=1911.093 | | Etotal =3944.612 grad(E)=169.858 E(BOND)=1279.387 E(ANGL)=1788.135 | | E(DIHE)=0.000 E(IMPR)=480.674 E(VDW )=121.300 E(CDIH)=29.162 | | E(NOE )=220.572 E(PLAN)=25.383 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00584 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8115 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7813.523 E(kin)=3856.571 temperature=1911.093 | | Etotal =3956.952 grad(E)=169.858 E(BOND)=1279.387 E(ANGL)=1788.135 | | E(DIHE)=0.000 E(IMPR)=480.674 E(VDW )=133.640 E(CDIH)=29.162 | | E(NOE )=220.572 E(PLAN)=25.383 | ------------------------------------------------------------------------------- NBONDS: found 8168 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8179 intra-atom interactions NBONDS: found 8203 intra-atom interactions NBONDS: found 8175 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7549.939 E(kin)=3870.039 temperature=1917.767 | | Etotal =3679.900 grad(E)=166.898 E(BOND)=1196.402 E(ANGL)=1623.084 | | E(DIHE)=0.000 E(IMPR)=426.355 E(VDW )=138.713 E(CDIH)=14.440 | | E(NOE )=256.204 E(PLAN)=24.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03663 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8222 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7563.980 E(kin)=3870.039 temperature=1917.767 | | Etotal =3693.941 grad(E)=166.902 E(BOND)=1196.402 E(ANGL)=1623.084 | | E(DIHE)=0.000 E(IMPR)=426.355 E(VDW )=152.754 E(CDIH)=14.440 | | E(NOE )=256.204 E(PLAN)=24.703 | ------------------------------------------------------------------------------- NBONDS: found 8277 intra-atom interactions NBONDS: found 8240 intra-atom interactions NBONDS: found 8232 intra-atom interactions NBONDS: found 8222 intra-atom interactions NBONDS: found 8200 intra-atom interactions NBONDS: found 8166 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7328.635 E(kin)=3571.604 temperature=1769.880 | | Etotal =3757.031 grad(E)=164.165 E(BOND)=1214.754 E(ANGL)=1640.828 | | E(DIHE)=0.000 E(IMPR)=454.928 E(VDW )=149.224 E(CDIH)=18.028 | | E(NOE )=243.400 E(PLAN)=35.870 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983266 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8182 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7343.474 E(kin)=3571.604 temperature=1769.880 | | Etotal =3771.870 grad(E)=164.166 E(BOND)=1214.754 E(ANGL)=1640.828 | | E(DIHE)=0.000 E(IMPR)=454.928 E(VDW )=164.062 E(CDIH)=18.028 | | E(NOE )=243.400 E(PLAN)=35.870 | ------------------------------------------------------------------------------- NBONDS: found 8180 intra-atom interactions NBONDS: found 8128 intra-atom interactions NBONDS: found 8085 intra-atom interactions NBONDS: found 8037 intra-atom interactions NBONDS: found 7983 intra-atom interactions NBONDS: found 7965 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7161.915 E(kin)=3486.095 temperature=1727.506 | | Etotal =3675.821 grad(E)=168.343 E(BOND)=1285.546 E(ANGL)=1547.285 | | E(DIHE)=0.000 E(IMPR)=463.566 E(VDW )=107.517 E(CDIH)=11.039 | | E(NOE )=226.185 E(PLAN)=34.682 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987146 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7936 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7171.960 E(kin)=3486.095 temperature=1727.506 | | Etotal =3685.865 grad(E)=168.344 E(BOND)=1285.546 E(ANGL)=1547.285 | | E(DIHE)=0.000 E(IMPR)=463.566 E(VDW )=117.561 E(CDIH)=11.039 | | E(NOE )=226.185 E(PLAN)=34.682 | ------------------------------------------------------------------------------- NBONDS: found 7898 intra-atom interactions NBONDS: found 7895 intra-atom interactions NBONDS: found 7958 intra-atom interactions NBONDS: found 7930 intra-atom interactions NBONDS: found 7892 intra-atom interactions NBONDS: found 7907 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6890.060 E(kin)=3459.688 temperature=1714.421 | | Etotal =3430.372 grad(E)=158.503 E(BOND)=1077.304 E(ANGL)=1556.035 | | E(DIHE)=0.000 E(IMPR)=431.768 E(VDW )=97.375 E(CDIH)=7.161 | | E(NOE )=236.081 E(PLAN)=24.648 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00848 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7902 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6899.080 E(kin)=3459.688 temperature=1714.421 | | Etotal =3439.392 grad(E)=158.505 E(BOND)=1077.304 E(ANGL)=1556.035 | | E(DIHE)=0.000 E(IMPR)=431.768 E(VDW )=106.394 E(CDIH)=7.161 | | E(NOE )=236.081 E(PLAN)=24.648 | ------------------------------------------------------------------------------- NBONDS: found 7958 intra-atom interactions NBONDS: found 7963 intra-atom interactions NBONDS: found 7914 intra-atom interactions NBONDS: found 7871 intra-atom interactions NBONDS: found 7871 intra-atom interactions NBONDS: found 7914 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6728.407 E(kin)=3357.173 temperature=1663.620 | | Etotal =3371.234 grad(E)=156.953 E(BOND)=1099.598 E(ANGL)=1465.972 | | E(DIHE)=0.000 E(IMPR)=454.901 E(VDW )=102.613 E(CDIH)=13.749 | | E(NOE )=206.453 E(PLAN)=27.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00825 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7863 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6738.058 E(kin)=3357.173 temperature=1663.620 | | Etotal =3380.885 grad(E)=156.952 E(BOND)=1099.598 E(ANGL)=1465.972 | | E(DIHE)=0.000 E(IMPR)=454.901 E(VDW )=112.264 E(CDIH)=13.749 | | E(NOE )=206.453 E(PLAN)=27.948 | ------------------------------------------------------------------------------- NBONDS: found 7872 intra-atom interactions NBONDS: found 7907 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7882 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7891 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6600.502 E(kin)=3169.357 temperature=1570.549 | | Etotal =3431.145 grad(E)=157.668 E(BOND)=1006.575 E(ANGL)=1607.186 | | E(DIHE)=0.000 E(IMPR)=445.149 E(VDW )=140.522 E(CDIH)=12.479 | | E(NOE )=189.464 E(PLAN)=29.771 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981593 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7886 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6614.024 E(kin)=3169.357 temperature=1570.549 | | Etotal =3444.667 grad(E)=157.674 E(BOND)=1006.575 E(ANGL)=1607.186 | | E(DIHE)=0.000 E(IMPR)=445.149 E(VDW )=154.044 E(CDIH)=12.479 | | E(NOE )=189.464 E(PLAN)=29.771 | ------------------------------------------------------------------------------- NBONDS: found 7910 intra-atom interactions NBONDS: found 7899 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7843 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7826 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6415.215 E(kin)=3193.187 temperature=1582.358 | | Etotal =3222.029 grad(E)=152.187 E(BOND)=1044.036 E(ANGL)=1382.189 | | E(DIHE)=0.000 E(IMPR)=418.572 E(VDW )=135.364 E(CDIH)=25.186 | | E(NOE )=194.051 E(PLAN)=22.630 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02088 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7826 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6427.826 E(kin)=3193.187 temperature=1582.358 | | Etotal =3234.639 grad(E)=152.194 E(BOND)=1044.036 E(ANGL)=1382.189 | | E(DIHE)=0.000 E(IMPR)=418.572 E(VDW )=147.974 E(CDIH)=25.186 | | E(NOE )=194.051 E(PLAN)=22.630 | ------------------------------------------------------------------------------- NBONDS: found 7760 intra-atom interactions NBONDS: found 7759 intra-atom interactions NBONDS: found 7732 intra-atom interactions NBONDS: found 7705 intra-atom interactions NBONDS: found 7658 intra-atom interactions NBONDS: found 7622 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6213.101 E(kin)=2932.462 temperature=1453.158 | | Etotal =3280.639 grad(E)=155.609 E(BOND)=1161.290 E(ANGL)=1411.614 | | E(DIHE)=0.000 E(IMPR)=331.545 E(VDW )=142.963 E(CDIH)=19.399 | | E(NOE )=189.292 E(PLAN)=24.536 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968772 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7618 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6226.796 E(kin)=2932.462 temperature=1453.158 | | Etotal =3294.334 grad(E)=155.607 E(BOND)=1161.290 E(ANGL)=1411.614 | | E(DIHE)=0.000 E(IMPR)=331.545 E(VDW )=156.658 E(CDIH)=19.399 | | E(NOE )=189.292 E(PLAN)=24.536 | ------------------------------------------------------------------------------- NBONDS: found 7609 intra-atom interactions NBONDS: found 7582 intra-atom interactions NBONDS: found 7641 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7657 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5967.815 E(kin)=2958.870 temperature=1466.244 | | Etotal =3008.945 grad(E)=148.406 E(BOND)=998.445 E(ANGL)=1332.701 | | E(DIHE)=0.000 E(IMPR)=326.717 E(VDW )=131.549 E(CDIH)=17.330 | | E(NOE )=177.974 E(PLAN)=24.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01120 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7672 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5979.774 E(kin)=2958.870 temperature=1466.244 | | Etotal =3020.904 grad(E)=148.411 E(BOND)=998.445 E(ANGL)=1332.701 | | E(DIHE)=0.000 E(IMPR)=326.717 E(VDW )=143.508 E(CDIH)=17.330 | | E(NOE )=177.974 E(PLAN)=24.229 | ------------------------------------------------------------------------------- NBONDS: found 7668 intra-atom interactions NBONDS: found 7674 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7672 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5793.129 E(kin)=2803.314 temperature=1389.160 | | Etotal =2989.815 grad(E)=149.974 E(BOND)=1030.163 E(ANGL)=1226.070 | | E(DIHE)=0.000 E(IMPR)=371.471 E(VDW )=123.779 E(CDIH)=8.615 | | E(NOE )=204.917 E(PLAN)=24.801 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992257 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7724 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5804.141 E(kin)=2803.314 temperature=1389.160 | | Etotal =3000.827 grad(E)=149.984 E(BOND)=1030.163 E(ANGL)=1226.070 | | E(DIHE)=0.000 E(IMPR)=371.471 E(VDW )=134.791 E(CDIH)=8.615 | | E(NOE )=204.917 E(PLAN)=24.801 | ------------------------------------------------------------------------------- NBONDS: found 7749 intra-atom interactions NBONDS: found 7753 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7764 intra-atom interactions NBONDS: found 7737 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5601.414 E(kin)=2742.468 temperature=1359.008 | | Etotal =2858.946 grad(E)=143.688 E(BOND)=856.079 E(ANGL)=1343.446 | | E(DIHE)=0.000 E(IMPR)=313.363 E(VDW )=108.900 E(CDIH)=11.288 | | E(NOE )=191.179 E(PLAN)=34.690 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00667 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7699 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5610.834 E(kin)=2742.468 temperature=1359.008 | | Etotal =2868.366 grad(E)=143.686 E(BOND)=856.079 E(ANGL)=1343.446 | | E(DIHE)=0.000 E(IMPR)=313.363 E(VDW )=118.320 E(CDIH)=11.288 | | E(NOE )=191.179 E(PLAN)=34.690 | ------------------------------------------------------------------------------- NBONDS: found 7676 intra-atom interactions NBONDS: found 7704 intra-atom interactions NBONDS: found 7680 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7741 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5361.735 E(kin)=2634.452 temperature=1305.482 | | Etotal =2727.283 grad(E)=141.639 E(BOND)=901.770 E(ANGL)=1195.459 | | E(DIHE)=0.000 E(IMPR)=302.632 E(VDW )=137.058 E(CDIH)=8.065 | | E(NOE )=153.847 E(PLAN)=28.452 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00422 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7752 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5374.056 E(kin)=2634.452 temperature=1305.482 | | Etotal =2739.604 grad(E)=141.643 E(BOND)=901.770 E(ANGL)=1195.459 | | E(DIHE)=0.000 E(IMPR)=302.632 E(VDW )=149.379 E(CDIH)=8.065 | | E(NOE )=153.847 E(PLAN)=28.452 | ------------------------------------------------------------------------------- NBONDS: found 7730 intra-atom interactions NBONDS: found 7754 intra-atom interactions NBONDS: found 7772 intra-atom interactions NBONDS: found 7775 intra-atom interactions NBONDS: found 7839 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5192.413 E(kin)=2601.035 temperature=1288.922 | | Etotal =2591.377 grad(E)=133.091 E(BOND)=807.516 E(ANGL)=1119.436 | | E(DIHE)=0.000 E(IMPR)=332.848 E(VDW )=141.314 E(CDIH)=6.820 | | E(NOE )=167.880 E(PLAN)=15.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03114 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7821 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5204.737 E(kin)=2601.035 temperature=1288.922 | | Etotal =2603.701 grad(E)=133.095 E(BOND)=807.516 E(ANGL)=1119.436 | | E(DIHE)=0.000 E(IMPR)=332.848 E(VDW )=153.638 E(CDIH)=6.820 | | E(NOE )=167.880 E(PLAN)=15.564 | ------------------------------------------------------------------------------- NBONDS: found 7833 intra-atom interactions NBONDS: found 7813 intra-atom interactions NBONDS: found 7768 intra-atom interactions NBONDS: found 7763 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5021.989 E(kin)=2326.313 temperature=1152.786 | | Etotal =2695.676 grad(E)=137.263 E(BOND)=842.549 E(ANGL)=1182.828 | | E(DIHE)=0.000 E(IMPR)=312.835 E(VDW )=133.935 E(CDIH)=4.163 | | E(NOE )=194.439 E(PLAN)=24.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960655 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7717 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5033.195 E(kin)=2326.313 temperature=1152.786 | | Etotal =2706.882 grad(E)=137.270 E(BOND)=842.549 E(ANGL)=1182.828 | | E(DIHE)=0.000 E(IMPR)=312.835 E(VDW )=145.140 E(CDIH)=4.163 | | E(NOE )=194.439 E(PLAN)=24.928 | ------------------------------------------------------------------------------- NBONDS: found 7680 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7625 intra-atom interactions NBONDS: found 7657 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4852.261 E(kin)=2322.341 temperature=1150.818 | | Etotal =2529.920 grad(E)=130.394 E(BOND)=807.780 E(ANGL)=1091.436 | | E(DIHE)=0.000 E(IMPR)=278.386 E(VDW )=127.657 E(CDIH)=5.795 | | E(NOE )=193.905 E(PLAN)=24.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00071 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7638 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4862.364 E(kin)=2322.341 temperature=1150.818 | | Etotal =2540.023 grad(E)=130.394 E(BOND)=807.780 E(ANGL)=1091.436 | | E(DIHE)=0.000 E(IMPR)=278.386 E(VDW )=137.761 E(CDIH)=5.795 | | E(NOE )=193.905 E(PLAN)=24.962 | ------------------------------------------------------------------------------- NBONDS: found 7594 intra-atom interactions NBONDS: found 7663 intra-atom interactions NBONDS: found 7675 intra-atom interactions NBONDS: found 7707 intra-atom interactions NBONDS: found 7654 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4579.895 E(kin)=2265.745 temperature=1122.772 | | Etotal =2314.150 grad(E)=128.693 E(BOND)=761.081 E(ANGL)=976.632 | | E(DIHE)=0.000 E(IMPR)=274.065 E(VDW )=132.370 E(CDIH)=0.655 | | E(NOE )=147.295 E(PLAN)=22.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02070 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7662 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4590.637 E(kin)=2265.745 temperature=1122.772 | | Etotal =2324.893 grad(E)=128.695 E(BOND)=761.081 E(ANGL)=976.632 | | E(DIHE)=0.000 E(IMPR)=274.065 E(VDW )=143.112 E(CDIH)=0.655 | | E(NOE )=147.295 E(PLAN)=22.052 | ------------------------------------------------------------------------------- NBONDS: found 7640 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7607 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4432.977 E(kin)=2121.973 temperature=1051.527 | | Etotal =2311.004 grad(E)=126.158 E(BOND)=754.752 E(ANGL)=994.393 | | E(DIHE)=0.000 E(IMPR)=273.944 E(VDW )=148.388 E(CDIH)=13.113 | | E(NOE )=105.715 E(PLAN)=20.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00145 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7611 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4445.684 E(kin)=2121.973 temperature=1051.527 | | Etotal =2323.712 grad(E)=126.166 E(BOND)=754.752 E(ANGL)=994.393 | | E(DIHE)=0.000 E(IMPR)=273.944 E(VDW )=161.096 E(CDIH)=13.113 | | E(NOE )=105.715 E(PLAN)=20.699 | ------------------------------------------------------------------------------- NBONDS: found 7612 intra-atom interactions NBONDS: found 7630 intra-atom interactions NBONDS: found 7598 intra-atom interactions NBONDS: found 7562 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4255.744 E(kin)=1950.813 temperature=966.710 | | Etotal =2304.931 grad(E)=130.625 E(BOND)=718.365 E(ANGL)=992.105 | | E(DIHE)=0.000 E(IMPR)=278.382 E(VDW )=135.032 E(CDIH)=17.286 | | E(NOE )=144.874 E(PLAN)=18.888 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966710 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7555 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4266.600 E(kin)=1950.813 temperature=966.710 | | Etotal =2315.788 grad(E)=130.621 E(BOND)=718.365 E(ANGL)=992.105 | | E(DIHE)=0.000 E(IMPR)=278.382 E(VDW )=145.889 E(CDIH)=17.286 | | E(NOE )=144.874 E(PLAN)=18.888 | ------------------------------------------------------------------------------- NBONDS: found 7528 intra-atom interactions NBONDS: found 7556 intra-atom interactions NBONDS: found 7532 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4057.273 E(kin)=2025.645 temperature=1003.792 | | Etotal =2031.628 grad(E)=115.304 E(BOND)=604.984 E(ANGL)=810.982 | | E(DIHE)=0.000 E(IMPR)=278.530 E(VDW )=144.393 E(CDIH)=9.748 | | E(NOE )=152.685 E(PLAN)=30.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05662 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7519 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4068.653 E(kin)=2025.645 temperature=1003.792 | | Etotal =2043.009 grad(E)=115.316 E(BOND)=604.984 E(ANGL)=810.982 | | E(DIHE)=0.000 E(IMPR)=278.530 E(VDW )=155.773 E(CDIH)=9.748 | | E(NOE )=152.685 E(PLAN)=30.306 | ------------------------------------------------------------------------------- NBONDS: found 7508 intra-atom interactions NBONDS: found 7533 intra-atom interactions NBONDS: found 7558 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3871.922 E(kin)=1784.260 temperature=884.176 | | Etotal =2087.662 grad(E)=121.814 E(BOND)=681.776 E(ANGL)=873.878 | | E(DIHE)=0.000 E(IMPR)=249.056 E(VDW )=127.006 E(CDIH)=6.566 | | E(NOE )=126.522 E(PLAN)=22.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982418 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7565 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3881.468 E(kin)=1784.260 temperature=884.176 | | Etotal =2097.207 grad(E)=121.818 E(BOND)=681.776 E(ANGL)=873.878 | | E(DIHE)=0.000 E(IMPR)=249.056 E(VDW )=136.552 E(CDIH)=6.566 | | E(NOE )=126.522 E(PLAN)=22.858 | ------------------------------------------------------------------------------- NBONDS: found 7588 intra-atom interactions NBONDS: found 7635 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7690 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3682.719 E(kin)=1682.206 temperature=833.604 | | Etotal =2000.513 grad(E)=118.010 E(BOND)=628.252 E(ANGL)=787.719 | | E(DIHE)=0.000 E(IMPR)=261.045 E(VDW )=169.372 E(CDIH)=0.647 | | E(NOE )=127.594 E(PLAN)=25.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980710 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3696.035 E(kin)=1682.206 temperature=833.604 | | Etotal =2013.828 grad(E)=118.013 E(BOND)=628.252 E(ANGL)=787.719 | | E(DIHE)=0.000 E(IMPR)=261.045 E(VDW )=182.687 E(CDIH)=0.647 | | E(NOE )=127.594 E(PLAN)=25.884 | ------------------------------------------------------------------------------- NBONDS: found 7672 intra-atom interactions NBONDS: found 7764 intra-atom interactions NBONDS: found 7779 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3480.089 E(kin)=1631.354 temperature=808.405 | | Etotal =1848.735 grad(E)=113.566 E(BOND)=568.498 E(ANGL)=739.011 | | E(DIHE)=0.000 E(IMPR)=238.894 E(VDW )=181.783 E(CDIH)=4.978 | | E(NOE )=88.641 E(PLAN)=26.930 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01051 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7755 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3494.682 E(kin)=1631.354 temperature=808.405 | | Etotal =1863.328 grad(E)=113.585 E(BOND)=568.498 E(ANGL)=739.011 | | E(DIHE)=0.000 E(IMPR)=238.894 E(VDW )=196.377 E(CDIH)=4.978 | | E(NOE )=88.641 E(PLAN)=26.930 | ------------------------------------------------------------------------------- NBONDS: found 7737 intra-atom interactions NBONDS: found 7723 intra-atom interactions NBONDS: found 7691 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3304.879 E(kin)=1537.110 temperature=761.703 | | Etotal =1767.768 grad(E)=105.175 E(BOND)=520.669 E(ANGL)=748.204 | | E(DIHE)=0.000 E(IMPR)=189.569 E(VDW )=162.928 E(CDIH)=7.168 | | E(NOE )=117.588 E(PLAN)=21.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01560 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7694 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3317.107 E(kin)=1537.110 temperature=761.703 | | Etotal =1779.997 grad(E)=105.184 E(BOND)=520.669 E(ANGL)=748.204 | | E(DIHE)=0.000 E(IMPR)=189.569 E(VDW )=175.156 E(CDIH)=7.168 | | E(NOE )=117.588 E(PLAN)=21.643 | ------------------------------------------------------------------------------- NBONDS: found 7682 intra-atom interactions NBONDS: found 7678 intra-atom interactions NBONDS: found 7638 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3104.089 E(kin)=1428.046 temperature=707.657 | | Etotal =1676.043 grad(E)=106.689 E(BOND)=488.240 E(ANGL)=706.160 | | E(DIHE)=0.000 E(IMPR)=181.528 E(VDW )=151.664 E(CDIH)=9.763 | | E(NOE )=119.610 E(PLAN)=19.077 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01094 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7650 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3115.006 E(kin)=1428.046 temperature=707.657 | | Etotal =1686.961 grad(E)=106.699 E(BOND)=488.240 E(ANGL)=706.160 | | E(DIHE)=0.000 E(IMPR)=181.528 E(VDW )=162.581 E(CDIH)=9.763 | | E(NOE )=119.610 E(PLAN)=19.077 | ------------------------------------------------------------------------------- NBONDS: found 7558 intra-atom interactions NBONDS: found 7556 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2888.988 E(kin)=1347.438 temperature=667.712 | | Etotal =1541.549 grad(E)=98.196 E(BOND)=444.637 E(ANGL)=637.260 | | E(DIHE)=0.000 E(IMPR)=175.662 E(VDW )=148.664 E(CDIH)=5.478 | | E(NOE )=105.261 E(PLAN)=24.586 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02725 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7601 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2899.717 E(kin)=1347.438 temperature=667.712 | | Etotal =1552.279 grad(E)=98.207 E(BOND)=444.637 E(ANGL)=637.260 | | E(DIHE)=0.000 E(IMPR)=175.662 E(VDW )=159.394 E(CDIH)=5.478 | | E(NOE )=105.261 E(PLAN)=24.586 | ------------------------------------------------------------------------------- NBONDS: found 7592 intra-atom interactions NBONDS: found 7611 intra-atom interactions NBONDS: found 7536 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2699.522 E(kin)=1177.524 temperature=583.512 | | Etotal =1521.998 grad(E)=100.205 E(BOND)=419.316 E(ANGL)=644.656 | | E(DIHE)=0.000 E(IMPR)=159.115 E(VDW )=153.954 E(CDIH)=5.608 | | E(NOE )=122.624 E(PLAN)=16.726 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972521 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7547 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2710.529 E(kin)=1177.524 temperature=583.512 | | Etotal =1533.006 grad(E)=100.205 E(BOND)=419.316 E(ANGL)=644.656 | | E(DIHE)=0.000 E(IMPR)=159.115 E(VDW )=164.961 E(CDIH)=5.608 | | E(NOE )=122.624 E(PLAN)=16.726 | ------------------------------------------------------------------------------- NBONDS: found 7579 intra-atom interactions NBONDS: found 7580 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2528.630 E(kin)=1155.105 temperature=572.403 | | Etotal =1373.525 grad(E)=91.418 E(BOND)=380.152 E(ANGL)=565.319 | | E(DIHE)=0.000 E(IMPR)=126.450 E(VDW )=166.102 E(CDIH)=12.509 | | E(NOE )=104.543 E(PLAN)=18.450 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04073 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7553 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2540.841 E(kin)=1155.105 temperature=572.403 | | Etotal =1385.736 grad(E)=91.417 E(BOND)=380.152 E(ANGL)=565.319 | | E(DIHE)=0.000 E(IMPR)=126.450 E(VDW )=178.313 E(CDIH)=12.509 | | E(NOE )=104.543 E(PLAN)=18.450 | ------------------------------------------------------------------------------- NBONDS: found 7552 intra-atom interactions NBONDS: found 7546 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2334.137 E(kin)=997.920 temperature=494.511 | | Etotal =1336.217 grad(E)=89.506 E(BOND)=360.383 E(ANGL)=564.697 | | E(DIHE)=0.000 E(IMPR)=135.125 E(VDW )=157.897 E(CDIH)=2.111 | | E(NOE )=97.357 E(PLAN)=18.646 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989023 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7586 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2345.522 E(kin)=997.920 temperature=494.511 | | Etotal =1347.602 grad(E)=89.519 E(BOND)=360.383 E(ANGL)=564.697 | | E(DIHE)=0.000 E(IMPR)=135.125 E(VDW )=169.282 E(CDIH)=2.111 | | E(NOE )=97.357 E(PLAN)=18.646 | ------------------------------------------------------------------------------- NBONDS: found 7599 intra-atom interactions NBONDS: found 7627 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2123.703 E(kin)=906.370 temperature=449.144 | | Etotal =1217.334 grad(E)=84.071 E(BOND)=325.581 E(ANGL)=467.321 | | E(DIHE)=0.000 E(IMPR)=128.733 E(VDW )=180.651 E(CDIH)=6.267 | | E(NOE )=86.811 E(PLAN)=21.969 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998098 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2136.784 E(kin)=906.370 temperature=449.144 | | Etotal =1230.414 grad(E)=84.086 E(BOND)=325.581 E(ANGL)=467.321 | | E(DIHE)=0.000 E(IMPR)=128.733 E(VDW )=193.732 E(CDIH)=6.267 | | E(NOE )=86.811 E(PLAN)=21.969 | ------------------------------------------------------------------------------- NBONDS: found 7625 intra-atom interactions NBONDS: found 7571 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1947.354 E(kin)=804.568 temperature=398.697 | | Etotal =1142.786 grad(E)=80.136 E(BOND)=293.676 E(ANGL)=453.032 | | E(DIHE)=0.000 E(IMPR)=107.696 E(VDW )=161.001 E(CDIH)=7.512 | | E(NOE )=103.508 E(PLAN)=16.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996743 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7579 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1958.587 E(kin)=804.568 temperature=398.697 | | Etotal =1154.019 grad(E)=80.147 E(BOND)=293.676 E(ANGL)=453.032 | | E(DIHE)=0.000 E(IMPR)=107.696 E(VDW )=172.233 E(CDIH)=7.512 | | E(NOE )=103.508 E(PLAN)=16.361 | ------------------------------------------------------------------------------- NBONDS: found 7586 intra-atom interactions NBONDS: found 7612 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1745.482 E(kin)=733.381 temperature=363.421 | | Etotal =1012.101 grad(E)=72.139 E(BOND)=251.145 E(ANGL)=378.070 | | E(DIHE)=0.000 E(IMPR)=102.353 E(VDW )=174.784 E(CDIH)=3.469 | | E(NOE )=87.415 E(PLAN)=14.864 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03835 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7612 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1757.694 E(kin)=733.381 temperature=363.421 | | Etotal =1024.313 grad(E)=72.140 E(BOND)=251.145 E(ANGL)=378.070 | | E(DIHE)=0.000 E(IMPR)=102.353 E(VDW )=186.996 E(CDIH)=3.469 | | E(NOE )=87.415 E(PLAN)=14.864 | ------------------------------------------------------------------------------- NBONDS: found 7610 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1569.493 E(kin)=622.248 temperature=308.350 | | Etotal =947.245 grad(E)=69.408 E(BOND)=223.820 E(ANGL)=351.700 | | E(DIHE)=0.000 E(IMPR)=87.143 E(VDW )=180.946 E(CDIH)=4.259 | | E(NOE )=81.744 E(PLAN)=17.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02783 (real) X-PLOR> if ($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 =415.070 grad(E)=8.758 E(BOND)=14.621 E(ANGL)=120.172 | | E(DIHE)=0.000 E(IMPR)=29.979 E(VDW )=170.089 E(CDIH)=1.928 | | E(NOE )=61.410 E(PLAN)=16.872 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =381.093 grad(E)=3.857 E(BOND)=9.700 E(ANGL)=103.405 | | E(DIHE)=0.000 E(IMPR)=23.739 E(VDW )=162.899 E(CDIH)=1.956 | | E(NOE )=64.702 E(PLAN)=14.692 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =369.281 grad(E)=3.470 E(BOND)=8.909 E(ANGL)=100.871 | | E(DIHE)=0.000 E(IMPR)=20.711 E(VDW )=155.857 E(CDIH)=2.257 | | E(NOE )=67.837 E(PLAN)=12.838 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =361.569 grad(E)=2.368 E(BOND)=8.513 E(ANGL)=99.523 | | E(DIHE)=0.000 E(IMPR)=18.754 E(VDW )=151.956 E(CDIH)=2.314 | | E(NOE )=68.990 E(PLAN)=11.519 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =356.939 grad(E)=2.054 E(BOND)=8.156 E(ANGL)=97.548 | | E(DIHE)=0.000 E(IMPR)=17.905 E(VDW )=150.312 E(CDIH)=2.298 | | E(NOE )=69.676 E(PLAN)=11.043 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =353.416 grad(E)=1.894 E(BOND)=8.368 E(ANGL)=95.913 | | E(DIHE)=0.000 E(IMPR)=17.228 E(VDW )=150.968 E(CDIH)=2.311 | | E(NOE )=67.750 E(PLAN)=10.879 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =350.998 grad(E)=1.720 E(BOND)=8.196 E(ANGL)=94.247 | | E(DIHE)=0.000 E(IMPR)=16.895 E(VDW )=151.870 E(CDIH)=2.204 | | E(NOE )=66.817 E(PLAN)=10.768 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =348.922 grad(E)=1.968 E(BOND)=8.478 E(ANGL)=93.028 | | E(DIHE)=0.000 E(IMPR)=16.310 E(VDW )=150.875 E(CDIH)=1.920 | | E(NOE )=67.648 E(PLAN)=10.664 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =347.291 grad(E)=1.480 E(BOND)=8.417 E(ANGL)=92.784 | | E(DIHE)=0.000 E(IMPR)=16.329 E(VDW )=150.124 E(CDIH)=1.799 | | E(NOE )=67.390 E(PLAN)=10.448 | ------------------------------------------------------------------------------- NBONDS: found 7603 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =345.572 grad(E)=0.915 E(BOND)=8.130 E(ANGL)=93.567 | | E(DIHE)=0.000 E(IMPR)=15.549 E(VDW )=149.567 E(CDIH)=1.928 | | E(NOE )=66.611 E(PLAN)=10.221 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =344.103 grad(E)=1.117 E(BOND)=8.091 E(ANGL)=93.589 | | E(DIHE)=0.000 E(IMPR)=15.236 E(VDW )=149.338 E(CDIH)=2.059 | | E(NOE )=65.717 E(PLAN)=10.074 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =342.645 grad(E)=1.126 E(BOND)=7.998 E(ANGL)=93.678 | | E(DIHE)=0.000 E(IMPR)=15.033 E(VDW )=148.426 E(CDIH)=2.024 | | E(NOE )=65.437 E(PLAN)=10.050 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =341.526 grad(E)=1.065 E(BOND)=8.017 E(ANGL)=93.861 | | E(DIHE)=0.000 E(IMPR)=14.794 E(VDW )=148.036 E(CDIH)=1.985 | | E(NOE )=64.818 E(PLAN)=10.016 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =340.654 grad(E)=0.692 E(BOND)=7.956 E(ANGL)=94.473 | | E(DIHE)=0.000 E(IMPR)=14.681 E(VDW )=147.289 E(CDIH)=1.962 | | E(NOE )=64.299 E(PLAN)=9.994 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =339.930 grad(E)=0.838 E(BOND)=7.895 E(ANGL)=94.800 | | E(DIHE)=0.000 E(IMPR)=14.434 E(VDW )=146.612 E(CDIH)=1.926 | | E(NOE )=64.375 E(PLAN)=9.888 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =339.306 grad(E)=0.666 E(BOND)=8.005 E(ANGL)=94.938 | | E(DIHE)=0.000 E(IMPR)=14.257 E(VDW )=146.183 E(CDIH)=2.016 | | E(NOE )=64.234 E(PLAN)=9.675 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =338.793 grad(E)=0.680 E(BOND)=8.083 E(ANGL)=95.041 | | E(DIHE)=0.000 E(IMPR)=14.141 E(VDW )=145.906 E(CDIH)=2.072 | | E(NOE )=64.014 E(PLAN)=9.537 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =338.273 grad(E)=0.540 E(BOND)=8.089 E(ANGL)=94.989 | | E(DIHE)=0.000 E(IMPR)=14.200 E(VDW )=146.044 E(CDIH)=2.023 | | E(NOE )=63.455 E(PLAN)=9.473 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =337.749 grad(E)=0.805 E(BOND)=7.987 E(ANGL)=94.903 | | E(DIHE)=0.000 E(IMPR)=14.200 E(VDW )=146.517 E(CDIH)=1.920 | | E(NOE )=62.740 E(PLAN)=9.482 | ------------------------------------------------------------------------------- NBONDS: found 7632 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =337.200 grad(E)=0.531 E(BOND)=8.082 E(ANGL)=94.279 | | E(DIHE)=0.000 E(IMPR)=14.232 E(VDW )=146.473 E(CDIH)=1.898 | | E(NOE )=62.756 E(PLAN)=9.480 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =336.817 grad(E)=0.552 E(BOND)=8.182 E(ANGL)=94.024 | | E(DIHE)=0.000 E(IMPR)=14.219 E(VDW )=146.208 E(CDIH)=1.904 | | E(NOE )=62.726 E(PLAN)=9.554 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =336.411 grad(E)=0.464 E(BOND)=8.230 E(ANGL)=94.240 | | E(DIHE)=0.000 E(IMPR)=14.221 E(VDW )=145.864 E(CDIH)=1.797 | | E(NOE )=62.497 E(PLAN)=9.562 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =336.017 grad(E)=0.614 E(BOND)=8.222 E(ANGL)=94.312 | | E(DIHE)=0.000 E(IMPR)=14.080 E(VDW )=145.670 E(CDIH)=1.844 | | E(NOE )=62.363 E(PLAN)=9.526 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =335.663 grad(E)=0.403 E(BOND)=8.149 E(ANGL)=94.438 | | E(DIHE)=0.000 E(IMPR)=14.134 E(VDW )=145.476 E(CDIH)=1.876 | | E(NOE )=62.036 E(PLAN)=9.554 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.231537E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.672 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.672277 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.387 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.386857 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.799 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.201 E(NOE)= 4.054 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.464 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.464 E(NOE)= 21.488 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 2 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 2 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.258552E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 2.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.195 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.194742 (real) X-PLOR>evaluate ($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 8.14897, angle 94.4384, dihedral 0, improper 14.1336, NOE 62.0362, c-dihedral 1.87612, planar 9.55377, VdW 145.476, total 335.663 RMSD: bond 2.31537E-03, angle 0.672277, dihedral 0, improper 0.386857, NOE 2.585523E-02, c-dihedral 0.194742 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 2, c-dihedral 0 Handedness -1, enantiomer discrimination 23128.5:6021.17 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 466.5231 s X-PLOR: entry time at 18:20:41 17-Aug-96 X-PLOR: exit time at 18:28:32 17-Aug-96